PDBx ontology The OWL ontology for PDB/RDF, generated from the PDBML Schema. Category Abstract class for category holders. CategoryElement Abstract class for category elements. categoryItem Abstract datatype property for category items. Abstract property for cross-references within PDBML. Abstract property for cross-references between categories. Abstract property for cross-references between categories. Abstract property for external links. Abstract property for external RDF links. Abstract property for external HTML links. link to PDBML-all file. link to PDBML-noatom file. link to PDBML-extatom file. link to related PDB entry. link to associated wwPDB validation report. link to split PDB entry. link to associated BMRB entry. link to associated EMDB entry. link to associated SASBDB entry. external link to PubMed. external link to sequence databases. external link to UniProt. external link to GenBank. external link to EMBL. external link to NORINE. external link to PIR. external link to RefSeq. external link to glycoinfo.org. external link to KEGG Compound. external link to KEGG Drug. external link to Novel Antibiotics Data Base. external link to ORCiD (Open Researcher and Contributor ID). external link to DOI (digital object identifier). external link to NCBI taxonomy. external link to NCBI taxonomy (source organism). external link to NCBI taxonomy (host organism). external link to EC (enzyme commission) number. external link to GO (gene ontology). external link to InterPro. external link to Pfam. external link to CATH. external link to SCOP, SCOP2, and SCOP2B. external link to Ensembl (Eukaryotic Genome). external link to chemical component in CCD. external link to parental chemical component in CCD. external link to peptide reference in PRD (a part of BIRD, Biologically Interesting molecules Reference Dictionary). external link to CCDC (Cambridge Crystallographic Data Centre). external link to PubChem Substance. external link to ChemSpider. external link to CAS. external link to ChEBI. external link to MeSH. external link to ChemIDplus. external link to ChEMBL. external link to BindingDB. external link to DrugBank. external link to ChemDB. datablock The datablock class holds all categories of PDB data. 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 PDBML Schema translated from the PDBx/mmCIF Dictionary v5.389: http://mmcif.wwpdb.org/dictionaries/ascii/mmcif_pdbx_v50.dic Abstract property pointing to category. Abstract property pointing to category element. link_to_datablock Link to the base datablock of category elements. 0 array_data Data items in the ARRAY_DATA category are the containers for the array data items described in the category ARRAY_STRUCTURE. It is recognized that the data in this category need to be used in two distinct ways. During a data collection the lack of ancillary data and timing constraints in processing data may dictate the need to make a 'miniCBF', nothing more than an essential minimum of information to record the results of the data collection. In that case it is proper to use the ARRAY_DATA category as a container for just a single image and a compacted, beamline-dependent list of data collection parameter values. In such a case, only the tags '_array_data.header_convention', '_array_data.header_contents' and '_array_data.data' need be populated. For full processing and archiving, most of the tags in this dictionary will need to be populated. Example 1. This example shows two binary data blocks. The first one was compressed by the CBF_CANONICAL compression algorithm and is presented as hexadecimal data. The first character 'H' on the data lines means hexadecimal. It could have been 'O' for octal or 'D' for decimal. The second character on the line shows the number of bytes in each word (in this case '4'), which then requires eight hexadecimal digits per word. The third character gives the order of octets within a word, in this case '<' for the ordering 4321 (i.e. 'big-endian'). Alternatively, the character '>' could have been used for the ordering 1234 (i.e. 'little-endian'). The block has a 'message digest' to check the integrity of the data. The second block is similar, but uses CBF_PACKED compression and BASE64 encoding. Note that the size and the digest are different. <PDBx:array_dataCategory> <PDBx:array_data array_id="image_1" binary_id="1"> <PDBx:data> --CIF-BINARY-FORMAT-SECTION-- Content-Type: application/octet-stream; conversions=&quot;X-CBF_CANONICAL&quot; Content-Transfer-Encoding: X-BASE16 X-Binary-Size: 3927126 X-Binary-ID: 1 Content-MD5: u2sTJEovAHkmkDjPi+gWsg== # Hexadecimal encoding, byte 0, byte order ...21 # H4&lt; 0050B810 00000000 00000000 00000000 000F423F 00000000 00000000 ... .... --CIF-BINARY-FORMAT-SECTION----</PDBx:data> </PDBx:array_data> <PDBx:array_data array_id="image_2" binary_id="2"> <PDBx:data> --CIF-BINARY-FORMAT-SECTION-- Content-Type: application/octet-stream; conversions=&quot;X-CBF-PACKED&quot; Content-Transfer-Encoding: BASE64 X-Binary-Size: 3745758 X-Binary-ID: 2 Content-MD5: 1zsJjWPfol2GYl2V+QSXrw== ELhQAAAAAAAA... ... --CIF-BINARY-FORMAT-SECTION----</PDBx:data> </PDBx:array_data> </PDBx:array_dataCategory> 1 1 0 1 0 1 0 1 1 1 array_dataCategory This property indicates that datablock has a category holder array_dataCategory. array_dataCategory This property indicates that array_dataCategory. has a category array_data. array_dataItem Abstract datatype property for array_data items. reference_to_array_data cross-reference to array_data. referenced_by_array_data cross-reference from array_data. array_data.data The value of attribute data in category array_data contains the array data encapsulated in a STAR string. The value of this item is required unless a value is given for attribute external_data_id in category array_data instead, in which case, a null value of '.' should be given here. The representation used is a variant on the Multipurpose Internet Mail Extensions (MIME) specified in RFC 2045-2049 by N. Freed et al. The boundary delimiter used in writing an imgCIF or CBF is \n--CIF-BINARY-FORMAT-SECTION-- (including the required initial \n--, where \n represents the system newline character(s)). The Content-Type may be any of the discrete types permitted in RFC 2045; 'application/octet-stream' is recommended for diffraction images in the ARRAY_DATA category. Note: When appropriate in other categories, e.g. for photographs of crystals, more precise types, such as 'image/jpeg', 'image/tiff', 'image/png', etc. should be used. If an octet stream was compressed, the compression should be specified by the parameter conversions="X-CBF_PACKED" or the parameter conversions="X-CBF_CANONICAL" or the parameter conversions="X-CBF_BYTE_OFFSET" or the parameter conversions="X-CBF_BACKGROUND_OFFSET_DELTA" If the parameter conversions="X-CBF_PACKED" is given it may be further modified with the parameters uncorrelated_sections or flat (e.g. conversions="X-CBF_PACKED flat"). In such cases the attribute compression_type_flag in category array_structure should also be present with the corresponding value. If the "uncorrelated_sections" parameter is given, each section will be compressed without using the prior section for averaging. If the "flat" parameter is given, each image will be treated as one long row. Note that X-CBF_CANONICAL and X-CBF_PACKED are slower but more efficient compressions than the others. The X-CBF_BYTE_OFFSET compression is a good compromise between speed and efficiency for ordinary diffraction images. The X-CBF_BACKGROUND_OFFSET_DELTA compression is oriented towards sparse data, such as masks and tables of replacement pixel values for images with overloaded spots. The Content-Transfer-Encoding may be 'BASE64', 'Quoted-Printable', 'X-BASE8', 'X-BASE10', 'X-BASE16' or 'X-BASE32K', for an imgCIF or 'BINARY' for a CBF. The octal, decimal and hexadecimal transfer encodings are provided for convenience in debugging and are not recommended for archiving and data interchange. In a CIF, one of the parameters 'charset=us-ascii', 'charset=utf-8' or 'charset=utf-16' may be used on the Content-Transfer-Encoding to specify the character set used for the external presentation of the encoded data. If no charset parameter is given, the character set of the enclosing CIF is assumed. In any case, if a BOM flag is detected (FE FF for big-endian UTF-16, FF FE for little-endian UTF-16 or EF BB BF for UTF-8) is detected, the indicated charset will be assumed until the end of the encoded data or the detection of a different BOM. The charset of the Content-Transfer-Encoding is not the character set of the encoded data, only the character set of the presentation of the encoded data and should be respecified for each distinct STAR string. In an imgCIF file, the encoded binary data begin after the empty line terminating the header. In an imgCIF file, the encoded binary data ends with the terminating boundary delimiter '\n--CIF-BINARY-FORMAT-SECTION----' in the currently effective charset or with the '\n;' that terminates the STAR string. In a CBF, the raw binary data begin after an empty line terminating the header and after the sequence: Octet Hex Decimal Purpose 0 0C 12 Ctrl-L: page break 1 1A 26 Ctrl-Z: stop listings, MS-DOS 2 04 04 Ctrl-D: stop listings, UNIX 3 D5 213 binary section begins None of these octets are included in the calculation of the message size or in the calculation of the message digest. The X-Binary-Size header specifies the size of the equivalent binary data in octets. If compression was used, this size is the size after compression, including any book-keeping fields. An adjustment is made for the deprecated binary formats in which eight bytes of binary header are used for the compression type. In this case, the eight bytes used for the compression type are subtracted from the size, so that the same size will be reported if the compression type is supplied in the MIME header. Use of the MIME header is the recommended way to supply the compression type. In general, no portion of the binary header is included in the calculation of the size. The X-Binary-Element-Type header specifies the type of binary data in the octets, using the same descriptive phrases as in attribute encoding_type in category array_structure. The default value is 'unsigned 32-bit integer'. An MD5 message digest may, optionally, be used. The 'RSA Data Security, Inc. MD5 Message-Digest Algorithm' should be used. No portion of the header is included in the calculation of the message digest. If the Transfer Encoding is 'X-BASE8', 'X-BASE10' or 'X-BASE16', the data are presented as octal, decimal or hexadecimal data organized into lines or words. Each word is created by composing octets of data in fixed groups of 2, 3, 4, 6 or 8 octets, either in the order ...4321 ('big- endian') or 1234... ('little-endian'). If there are fewer than the specified number of octets to fill the last word, then the missing octets are presented as '==' for each missing octet. Exactly two equal signs are used for each missing octet even for octal and decimal encoding. The format of lines is: rnd xxxxxx xxxxxx xxxxxx where r is 'H', 'O' or 'D' for hexadecimal, octal or decimal, n is the number of octets per word and d is '<' or '>' for the '...4321' and '1234...' octet orderings, respectively. The '==' padding for the last word should be on the appropriate side to correspond to the missing octets, e.g. H4< FFFFFFFF FFFFFFFF 07FFFFFF ====0000 or H3> FF0700 00==== For these hexadecimal, octal and decimal formats only, comments beginning with '#' are permitted to improve readability. BASE64 encoding follows MIME conventions. Octets are in groups of three: c1, c2, c3. The resulting 24 bits are broken into four six-bit quantities, starting with the high-order six bits (c1 >> 2) of the first octet, then the low-order two bits of the first octet followed by the high-order four bits of the second octet [(c1 & 3)<<4 | (c2>>4)], then the bottom four bits of the second octet followed by the high-order two bits of the last octet [(c2 & 15)<<2 | (c3>>6)], then the bottom six bits of the last octet (c3 & 63). Each of these four quantities is translated into an ASCII character using the mapping: 1 2 3 4 5 6 0123456789012345678901234567890123456789012345678901234567890123 | | | | | | | ABCDEFGHIJKLMNOPQRSTUVWXYZabcdefghijklmnopqrstuvwxyz0123456789+/ with short groups of octets padded on the right with one '=' if c3 is missing, and with '==' if both c2 and c3 are missing. X-BASE32K encoding is similar to BASE64 encoding, except that sets of 15 octets are encoded as sets of 8 16-bit Unicode characters, by breaking the 120 bits into 8 15-bit quantities. 256 is added to each 15-bit quantity to bring it into a printable Unicode range. When encoding, zero padding is used to fill out the last 15-bit quantity. If 8 or more bits of padding are used, a single equals sign (hexadecimal 003D) is appended. Embedded whitespace and newlines are introduced to produce lines of no more than 80 characters each. On decoding, all printable ASCII characters and ASCII whitespace characters are ignored except for any trailing equals signs. The number of trailing equals signs indicated the number of trailing octets to be trimmed from the end of the decoded data (see Darakev et al., 2006). QUOTED-PRINTABLE encoding also follows MIME conventions, copying octets without translation if their ASCII values are 32...38, 42, 48...57, 59, 60, 62, 64...126 and the octet is not a ';' in column 1. All other characters are translated to =nn, where nn is the hexadecimal encoding of the octet. All lines are 'wrapped' with a terminating '=' (i.e. the MIME conventions for an implicit line terminator are never used). The 'X-Binary-Element-Byte-Order' can specify either 'BIG_ENDIAN' or 'LITTLE_ENDIAN' byte order of the image data. Only LITTLE_ENDIAN is recommended. Processors may treat BIG_ENDIAN as a warning of data that can only be processed by special software. The 'X-Binary-Number-of-Elements' specifies the number of elements (not the number of octets) in the decompressed, decoded image. The optional 'X-Binary-Size-Fastest-Dimension' specifies the number of elements (not the number of octets) in one row of the fastest changing dimension of the binary data array. This information must be in the MIME header for proper operation of some of the decompression algorithms. The optional 'X-Binary-Size-Second-Dimension' specifies the number of elements (not the number of octets) in one column of the second-fastest changing dimension of the binary data array. This information must be in the MIME header for proper operation of some of the decompression algorithms. The optional 'X-Binary-Size-Third-Dimension' specifies the number of sections for the third-fastest changing dimension of the binary data array. The optional 'X-Binary-Size-Padding' specifies the size in octets of an optional padding after the binary array data and before the closing flags for a binary section. Reference: Darakev, G., Litchev, V., Mitev, K. Z. & Bernstein, H. J. (2006). 'Efficient Support of Binary Data in the XML Implementation of the NeXus File Format', abstract W0165, ACA Summer Meeting, Honolulu, HI, USA, July 2006. array_data.external_data_id This item is a pointer to attribute id in category array_data_external_data in the ARRAY_DATA_EXTERNAL_DATA category. If not given, then the actual array data should be specified as the value of attribute data in category array_data. If both values are given, the value on attribute data in category array_data takes precedence, and a warning of a possible conflict should be issued. array_data.header_contents This item is a text field for use in minimal CBF files to carry essential header information to be kept with image data in attribute data in category array_data when the tags that normally carry the structured metadata for the image have not been populated. Normally this data item should not appear when the full set of tags has been populated and attribute details in category diffrn_data_frame appears. array_data.header_convention This item is an identifier for the convention followed in constructing the contents of attribute header_contents in category array_data The permitted values are of an image creator identifier followed by an underscore and a version string. To avoid confusion about conventions, all creator identifiers should be registered with the IUCr and the conventions for all identifiers and versions should be posted on the MEDSBIO.org web site. array_data.array_id This item is a pointer to attribute id in category array_structure in the ARRAY_STRUCTURE category. If not given, it defaults to 1. array_data.binary_id This item is an integer identifier which, along with attribute array_id in category array_data, should uniquely identify the particular block of array data. If attribute binary_id in category array_data is not explicitly given, it defaults to 1. The value of attribute binary_id in category array_data distinguishes among multiple sets of data with the same array structure. If the MIME header of the data array specifies a value for X-Binary-ID, the value of attribute binary_id in category array_data should be equal to the value given for X-Binary-ID. 0 array_intensities Data items in the ARRAY_INTENSITIES category record the information required to recover the intensity data from the set of data values stored in the ARRAY_DATA category. The detector may have a complex relationship between the raw intensity values and the number of incident photons. In most cases, the number stored in the final array will have a simple linear relationship to the actual number of incident photons, given by attribute gain in category array_intensities. If raw, uncorrected values are presented (e.g. for calibration experiments), the value of attribute linearity in category array_intensities will be 'raw' and attribute gain in category array_intensities will not be used. Example 1 <PDBx:array_intensitiesCategory> <PDBx:array_intensities array_id="image_1"> <PDBx:gain>1.2</PDBx:gain> <PDBx:linearity>linear</PDBx:linearity> <PDBx:overload>655535</PDBx:overload> <PDBx:pixel_binning_method>hardware</PDBx:pixel_binning_method> <PDBx:pixel_fast_bin_size>2</PDBx:pixel_fast_bin_size> <PDBx:pixel_slow_bin_size>2</PDBx:pixel_slow_bin_size> <PDBx:undefined_value>0</PDBx:undefined_value> </PDBx:array_intensities> </PDBx:array_intensitiesCategory> 0 1 1 1 1 1 1 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 array_intensitiesCategory This property indicates that datablock has a category holder array_intensitiesCategory. array_intensitiesCategory This property indicates that array_intensitiesCategory. has a category array_intensities. array_intensitiesItem Abstract datatype property for array_intensities items. reference_to_array_intensities cross-reference to array_intensities. referenced_by_array_intensities cross-reference from array_intensities. array_intensities.details A description of special aspects of the calculation of array intensities. Gain_setting: low gain (vrf = -0.300) array_intensities.gain Detector 'gain'. The factor by which linearized intensity count values should be divided to produce true photon counts. array_intensities.gain_esd The standard uncertainty (estimated standard deviation, e.s.d.) of detector 'gain'. linear offset scaling scaling_offset sqrt_scaled logarithmic_scaled raw The intensity linearity scaling method used to convert from the raw intensity to the stored element value: 'linear' is linear. 'offset' means that the value defined by attribute offset in category array_intensities should be added to each element value. 'scaling' means that the value defined by attribute scaling in category array_intensities should be multiplied with each element value. 'scaling_offset' is the combination of the two previous cases, with the scale factor applied before the offset value. 'sqrt_scaled' means that the square root of raw intensities multiplied by attribute scaling in category array_intensities is calculated and stored, perhaps rounded to the nearest integer. Thus, linearization involves dividing the stored values by attribute scaling in category array_intensities and squaring the result. 'logarithmic_scaled' means that the logarithm base 10 of raw intensities multiplied by attribute scaling in category array_intensities is calculated and stored, perhaps rounded to the nearest integer. Thus, linearization involves dividing the stored values by attribute scaling in category array_intensities and calculating 10 to the power of this number. 'raw' means that the data are a set of raw values straight from the detector. array_intensities.offset Offset value to add to array element values in the manner described by the item attribute linearity in category array_intensities. array_intensities.overload The saturation intensity level for this data array, i.e. the value above which correct intensities may not be recorded. The valid pixel values are those less than attribute overload in category array_intensities and greater than or equal to attribute underload in category array_intensities hardware software combined none unspecified The value of attribute pixel_binning_method in category array_intensities specifies the method used to derive array elements from multiple pixels. array_intensities.pixel_fast_bin_size The value of attribute pixel_fast_bin_size in category array_intensities specifies the number of pixels that compose one element in the direction of the most rapidly varying array dimension. Typical values are 1, 2, 4 or 8. When there is 1 pixel per array element in both directions, the value given for attribute pixel_binning_method in category array_intensities normally should be 'none'. It is specified as a float to allow for binning algorithms that create array elements that are not integer multiples of the detector pixel size. array_intensities.pixel_slow_bin_size The value of attribute pixel_slow_bin_size in category array_intensities specifies the number of pixels that compose one element in the direction of the second most rapidly varying array dimension. Typical values are 1, 2, 4 or 8. When there is 1 pixel per array element in both directions, the value given for attribute pixel_binning_method in category array_intensities normally should be 'none'. It is specified as a float to allow for binning algorithms that create array elements that are not integer multiples of the detector pixel size. array_intensities.scaling Multiplicative scaling value to be applied to array data in the manner described by the item attribute linearity in category array_intensities. array_intensities.undefined_value A value to be substituted for undefined values in the data array. array_intensities.underload The lowest value at which pixels for this detector are measured. The valid pixel values are those less than attribute overload in category array_intensities and greater than or equal to attribute underload in category array_intensities array_intensities.array_id This item is a pointer to attribute id in category array_structure in the ARRAY_STRUCTURE category. array_intensities.binary_id This item is a pointer to attribute binary_id in category array_data in the ARRAY_DATA category. 0 array_structure Data items in the ARRAY_STRUCTURE category record the organization and encoding of array data that may be stored in the ARRAY_DATA category. Example 1. <PDBx:array_structureCategory> <PDBx:array_structure id="image_1"> <PDBx:byte_order>little_endian</PDBx:byte_order> <PDBx:compression_type>none</PDBx:compression_type> <PDBx:encoding_type>unsigned 16-bit integer</PDBx:encoding_type> </PDBx:array_structure> </PDBx:array_structureCategory> 1 1 0 1 0 1 1 1 1 array_structureCategory This property indicates that datablock has a category holder array_structureCategory. array_structureCategory This property indicates that array_structureCategory. has a category array_structure. array_structureItem Abstract datatype property for array_structure items. reference_to_array_structure cross-reference to array_structure. referenced_by_array_structure cross-reference from array_structure. big_endian little_endian The order of bytes for integer values which require more than 1 byte. (IBM-PCs and compatibles, and DEC VAXs use low-byte-first ordered integers, whereas Hewlett Packard 700 series, Sun-4 and Silicon Graphics use high-byte-first ordered integers. DEC Alphas can produce/use either depending on a compiler switch.) byte_offset canonical nibble_offset none packed packed_v2 Type of data-compression method used to compress the array data. uncorrelated_sections flat Flags modifying the type of data-compression method used to compress the arraydata. unsigned 1-bit integer unsigned 8-bit integer signed 8-bit integer unsigned 16-bit integer signed 16-bit integer unsigned 32-bit integer signed 32-bit integer signed 32-bit real IEEE signed 64-bit real IEEE signed 32-bit complex IEEE Data encoding of a single element of array data. The type 'unsigned 1-bit integer' is used for packed Boolean arrays for masks. Each element of the array corresponds to a single bit packed in unsigned 8-bit data. In several cases, the IEEE format is referenced. See IEEE Standard 754-1985 (IEEE, 1985). Reference: IEEE (1985). IEEE Standard for Binary Floating-Point Arithmetic. ANSI/IEEE Std 754-1985. New York: Institute of Electrical and Electronics Engineers. array_structure.id The value of attribute id in category array_structure must uniquely identify each item of array data. This item has been made implicit and given a default value of 1 as a convenience in writing miniCBF files. Normally an explicit name with useful content should be used. 0 array_structure_list Data items in the ARRAY_STRUCTURE_LIST category record the size and organization of each array dimension. The relationship to physical axes may be given. Example 1. An image array of 1300 x 1200 elements. The raster order of the image is left to right (increasing) in the first dimension and bottom to top (decreasing) in the second dimension. <PDBx:array_structure_listCategory> <PDBx:array_structure_list array_id="image_1" index="1"> <PDBx:axis_set_id>ELEMENT_X</PDBx:axis_set_id> <PDBx:dimension>1300</PDBx:dimension> <PDBx:direction>increasing</PDBx:direction> <PDBx:precedence>1</PDBx:precedence> </PDBx:array_structure_list> <PDBx:array_structure_list array_id="image_1" index="2"> <PDBx:axis_set_id>ELEMENY_Y</PDBx:axis_set_id> <PDBx:dimension>1200</PDBx:dimension> <PDBx:direction>decreasing</PDBx:direction> <PDBx:precedence>2</PDBx:precedence> </PDBx:array_structure_list> </PDBx:array_structure_listCategory> 0 1 1 1 1 1 1 1 1 1 1 1 array_structure_listCategory This property indicates that datablock has a category holder array_structure_listCategory. array_structure_listCategory This property indicates that array_structure_listCategory. has a category array_structure_list. array_structure_listItem Abstract datatype property for array_structure_list items. reference_to_array_structure_list cross-reference to array_structure_list. referenced_by_array_structure_list cross-reference from array_structure_list. array_structure_list.array_section_id This item is a pointer to attribute id in category array_structure_list_section in the ARRAY_STRUCTURE_LIST_SECTION category. array_structure_list.axis_set_id This is a descriptor for the physical axis or set of axes corresponding to an array index. This data item is related to the axes of the detector itself given in DIFFRN_DETECTOR_AXIS, but usually differs in that the axes in this category are the axes of the coordinate system of reported data points, while the axes in DIFFRN_DETECTOR_AXIS are the physical axes of the detector describing the 'poise' of the detector as an overall physical object. If there is only one axis in the set, the identifier of that axis should be used as the identifier of the set. array_structure_list.dimension The number of elements stored in the array structure in this dimension. increasing decreasing Identifies the direction in which this array index changes. array_structure_list.precedence Identifies the rank order in which this array index changes with respect to other array indices. The precedence of 1 indicates the index which changes fastest. array_structure_list.array_id This item is a pointer to attribute id in category array_structure in the ARRAY_STRUCTURE category. array_structure_list.index Identifies the one-based index of the row or column in the array structure. 0 array_structure_list_axis Data items in the ARRAY_STRUCTURE_LIST_AXIS category describe the physical settings of sets of axes for the centres of pixels that correspond to data points described in the ARRAY_STRUCTURE_LIST category. In the simplest cases, the physical increments of a single axis correspond to the increments of a single array index. More complex organizations, e.g. spiral scans, may require coupled motions along multiple axes. Note that a spiral scan uses two coupled axes: one for the angular direction and one for the radial direction. This differs from a cylindrical scan for which the two axes are not coupled into one set. Axes may be specified either for an entire array or for just a section of an array. 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 array_structure_list_axisCategory This property indicates that datablock has a category holder array_structure_list_axisCategory. array_structure_list_axisCategory This property indicates that array_structure_list_axisCategory. has a category array_structure_list_axis. array_structure_list_axisItem Abstract datatype property for array_structure_list_axis items. reference_to_array_structure_list_axis cross-reference to array_structure_list_axis. referenced_by_array_structure_list_axis cross-reference from array_structure_list_axis. array_structure_list_axis.angle The setting of the specified axis in degrees for the first data point of the array index with the corresponding value of attribute axis_set_id in category array_structure_list. If the index is specified as 'increasing', this will be the centre of the pixel with index value 1. If the index is specified as 'decreasing', this will be the centre of the pixel with maximum index value. array_structure_list_axis.angle_increment The pixel-centre-to-pixel-centre increment in the angular setting of the specified axis in degrees. This is not meaningful in the case of 'constant velocity' spiral scans and should not be specified for this case. See attribute angular_pitch in category array_structure_list_axis. array_structure_list_axis.angular_pitch The pixel-centre-to-pixel-centre distance for a one-step change in the setting of the specified axis in millimetres. This is meaningful only for 'constant velocity' spiral scans or for uncoupled angular scans at a constant radius (cylindrical scans) and should not be specified for cases in which the angle between pixels (rather than the distance between pixels) is uniform. See attribute angle_increment in category array_structure_list_axis. array_structure_list_axis.displacement The setting of the specified axis in millimetres for the first data point of the array index with the corresponding value of attribute axis_set_id in category array_structure_list. If the index is specified as 'increasing', this will be the centre of the pixel with index value 1. If the index is specified as 'decreasing', this will be the centre of the pixel with maximum index value. array_structure_list_axis.displacement_increment The pixel-centre-to-pixel-centre increment for the displacement setting of the specified axis in millimetres. array_structure_list_axis.fract_displacement The setting of the specified axis as a decimal fraction of the axis unit vector for the first data point of the array index with the corresponding value of attribute axis_set_id. in category array_structure_list If the index is specified as 'increasing', this will be the centre of the pixel with index value 1. If the index is specified as 'decreasing', this will be the centre of the pixel with maximum index value. array_structure_list_axis.fract_displacement_increment The pixel-centre-to-pixel-centre increment for the displacement setting of the specified axis as a decimal fraction of the axis unit vector. array_structure_list_axis.radial_pitch The radial distance from one 'cylinder' of pixels to the next in millimetres. If the scan is a 'constant velocity' scan with differing angular displacements between pixels, the value of this item may differ significantly from the value of attribute displacement_increment in category array_structure_list_axis. array_structure_list_axis.reference_angle The value of attribute reference_angle in category array_structure_list_axis specifies the setting of the angle of this axis used for determining a reference beam centre and a reference detector distance. It is normally expected to be identical to the value of attribute angle in category array_structure_list_axis. array_structure_list_axis.reference_displacement The value of attribute reference_displacement in category array_structure_list_axis specifies the setting of the displacement of this axis used for determining a reference beam centre and a reference detector distance. It is normally expected to be identical to the value of attribute displacement in category array_structure_list_axis. array_structure_list_axis.axis_id The value of this data item is the identifier of one of the axes in the set of axes for which settings are being specified. Multiple axes may be specified for the same value of attribute axis_set_id. in category array_structure_list_axis This item is a pointer to attribute id in category axis in the AXIS category. array_structure_list_axis.axis_set_id The value of this data item is the identifier of the set of axes for which axis settings are being specified. Multiple axes may be specified for the same value of attribute axis_set_id. in category array_structure_list_axis This item is a pointer to attribute axis_set_id in category array_structure_list in the ARRAY_STRUCTURE_LIST category. If this item is not specified, it defaults to the corresponding axis identifier. 0 array_structure_list_section Data items in the ARRAY_STRUCTURE_LIST_SECTION category identify the dimension-by-dimension start, end and stride of each section of an array that is to be referenced. For any array with identifier ARRAYID, array section ids of the form ARRAYID(start1:end1:stride1,start2:end2:stride2, ...) are defined by default. For the given index, the elements in the section are of indices: attribute start, in category array_structure_list_section _array_structure_list_section.start + _array_structure_list_section.stride, attribute start in category array_structure_list_section + 2*_array_structure_list_section.stride, ... stopping either when the indices leave the limits of the indices of that dimension or [min(_array_structure_list_section.start, attribute end), in category array_structure_list_section max(_array_structure_list_section.start, attribute end)]. in category array_structure_list_section The ordering of these elements is determined by the overall ordering of attribute array_id in category array_structure_list_section and not by the ordering implied by the stride. Example 1. An image array, myarray, of 1300 x 1200 elements, and 700 frames is defined in ARRAY_STRUCTURE_LIST, and the array section identifier "myarray(101:1200,101:1100,1:700:10)" is explicitly defined taking every 10th frame and removing a 100 pixel border. Note that even though the slow index high is 700, the last frame that will actually be included is only 691. <PDBx:array_structure_listCategory> <PDBx:array_structure_list array_id="myarray" index="1"> <PDBx:axis_set_id>ELEMENT_X</PDBx:axis_set_id> <PDBx:dimension>1300</PDBx:dimension> <PDBx:direction>increasing</PDBx:direction> <PDBx:precedence>1</PDBx:precedence> </PDBx:array_structure_list> <PDBx:array_structure_list array_id="myarray" index="2"> <PDBx:axis_set_id>ELEMENT_Y</PDBx:axis_set_id> <PDBx:dimension>1200</PDBx:dimension> <PDBx:direction>increasing</PDBx:direction> <PDBx:precedence>2</PDBx:precedence> </PDBx:array_structure_list> <PDBx:array_structure_list array_id="myarray" index="3"> <PDBx:axis_set_id>FRAME_NO</PDBx:axis_set_id> <PDBx:dimension>700</PDBx:dimension> <PDBx:direction>increasing</PDBx:direction> <PDBx:precedence>3</PDBx:precedence> </PDBx:array_structure_list> </PDBx:array_structure_listCategory> <PDBx:array_structure_list_sectionCategory> <PDBx:array_structure_list_section array_id="myarray" id="myarray(101:1200,101:1100,1:700:10)" index="1"> <PDBx:end>1200</PDBx:end> <PDBx:start>101</PDBx:start> <PDBx:stride xsi:nil="true" /> </PDBx:array_structure_list_section> <PDBx:array_structure_list_section array_id="myarray" id="myarray(101:1200,101:1100,1:700:10)" index="2"> <PDBx:end>1100</PDBx:end> <PDBx:start>101</PDBx:start> <PDBx:stride xsi:nil="true" /> </PDBx:array_structure_list_section> <PDBx:array_structure_list_section array_id="myarray" id="myarray(101:1200,101:1100,1:700:10)" index="3"> <PDBx:end>700</PDBx:end> <PDBx:start>1</PDBx:start> <PDBx:stride>10</PDBx:stride> </PDBx:array_structure_list_section> </PDBx:array_structure_list_sectionCategory> 0 1 0 1 0 1 1 1 1 array_structure_list_sectionCategory This property indicates that datablock has a category holder array_structure_list_sectionCategory. array_structure_list_sectionCategory This property indicates that array_structure_list_sectionCategory. has a category array_structure_list_section. array_structure_list_sectionItem Abstract datatype property for array_structure_list_section items. reference_to_array_structure_list_section cross-reference to array_structure_list_section. referenced_by_array_structure_list_section cross-reference from array_structure_list_section. array_structure_list_section.end Identifies the ending ordinal, numbered from 1, for an array element of index attribute index in category array_structure_list_section in the section. The value defaults to the dimension for index attribute index in category array_structure_list_section of the array. Note that this agrees with the Fortran convention, rather than the Python convention in that, if compatible with the stride, the end element is included in the section as in Fortran, rather than being one beyond the section as in Python. array_structure_list_section.start Identifies the starting ordinal, numbered from 1, for an array element of index attribute index in category array_structure_list_section in the section. The value defaults to 1. For the given index, the elements in the section are of indices: attribute start, in category array_structure_list_section attribute start in category array_structure_list_section + attribute stride, in category array_structure_list_section attribute start in category array_structure_list_section + 2*_array_structure_list_section.stride, ... stopping either when the indices leave the limits of the indices of that dimension or [min(_array_structure_list_section.start, attribute end in category array_structure_list_section ), max(_array_structure_list_section.start, attribute end in category array_structure_list_section )]. The ordering of these elements is determined by the overall ordering of attribute array_id in category array_structure_list_section and not by the ordering implied by the stride. array_structure_list_section.stride Identifies the incremental steps to be taken when moving element to element in the section in that particular dimension. The value of attribute stride in category array_structure_list_section may be positive or negative. If the stride is zero, the section is just defined by attribute start in category array_structure_list_section. array_structure_list_section.array_id This item is a pointer to attribute id in category array_structure in the ARRAY_STRUCTURE category. array_structure_list_section.id Uniquely identifies the array section chosen. To avoid confusion array section IDs that contain parentheses should conform to the default syntax ARRAYID(start1:end1:stride1,start2:end2:stride2, ...) array_structure_list_section.index This item is a pointer to attribute index in category array_structure_list in the ARRAY_STRUCTURE_LIST category. Identifies the one-based index of the row, column, sheet ... the ARRAY_STRUCTURE_LIST category. For a multidimensional array, a value must be explicitly given. If an index is omitted from a section then all elements for that index are assumed to be included in the section. 0 atom_site Data items in the ATOM_SITE category record details about the atom sites in a macromolecular crystal structure, such as the positional coordinates, atomic displacement parameters, magnetic moments and directions. The data items for describing anisotropic atomic displacement factors are only used if the corresponding items are not given in the ATOM_SITE_ANISOTROP category. wwPDB recommends wwPDB-assigned residue number, residue ID, and chain ID, _atom_site.auth_seq_id _atom_site.auth_comp_id, and attribute auth_asym_id in category atom_site, respectively, to be used for publication materials. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:atom_siteCategory> <PDBx:atom_site id="1"> <PDBx:B_iso_or_equiv>17.93</PDBx:B_iso_or_equiv> <PDBx:Cartn_x>25.369</PDBx:Cartn_x> <PDBx:Cartn_y>30.691</PDBx:Cartn_y> <PDBx:Cartn_z>11.795</PDBx:Cartn_z> <PDBx:auth_seq_id>11</PDBx:auth_seq_id> <PDBx:footnote_id xsi:nil="true" /> <PDBx:group_PDB>ATOM</PDBx:group_PDB> <PDBx:label_alt_id xsi:nil="true" /> <PDBx:label_asym_id>A</PDBx:label_asym_id> <PDBx:label_atom_id>N</PDBx:label_atom_id> <PDBx:label_comp_id>VAL</PDBx:label_comp_id> <PDBx:label_seq_id>11</PDBx:label_seq_id> <PDBx:occupancy>1.00</PDBx:occupancy> <PDBx:type_symbol>N</PDBx:type_symbol> </PDBx:atom_site> <PDBx:atom_site id="2"> <PDBx:B_iso_or_equiv>17.75</PDBx:B_iso_or_equiv> <PDBx:Cartn_x>25.970</PDBx:Cartn_x> <PDBx:Cartn_y>31.965</PDBx:Cartn_y> <PDBx:Cartn_z>12.332</PDBx:Cartn_z> <PDBx:auth_seq_id>11</PDBx:auth_seq_id> <PDBx:footnote_id xsi:nil="true" /> <PDBx:group_PDB>ATOM</PDBx:group_PDB> <PDBx:label_alt_id xsi:nil="true" /> <PDBx:label_asym_id>A</PDBx:label_asym_id> <PDBx:label_atom_id>CA</PDBx:label_atom_id> <PDBx:label_comp_id>VAL</PDBx:label_comp_id> <PDBx:label_seq_id>11</PDBx:label_seq_id> <PDBx:occupancy>1.00</PDBx:occupancy> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:atom_site> <PDBx:atom_site id="3"> <PDBx:B_iso_or_equiv>17.83</PDBx:B_iso_or_equiv> <PDBx:Cartn_x>25.569</PDBx:Cartn_x> <PDBx:Cartn_y>32.010</PDBx:Cartn_y> <PDBx:Cartn_z>13.808</PDBx:Cartn_z> <PDBx:auth_seq_id>11</PDBx:auth_seq_id> <PDBx:footnote_id xsi:nil="true" /> <PDBx:group_PDB>ATOM</PDBx:group_PDB> <PDBx:label_alt_id xsi:nil="true" /> <PDBx:label_asym_id>A</PDBx:label_asym_id> <PDBx:label_atom_id>C</PDBx:label_atom_id> <PDBx:label_comp_id>VAL</PDBx:label_comp_id> <PDBx:label_seq_id>11</PDBx:label_seq_id> <PDBx:occupancy>1.00</PDBx:occupancy> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:atom_site> <PDBx:atom_site id="4"> <PDBx:B_iso_or_equiv>17.53</PDBx:B_iso_or_equiv> <PDBx:Cartn_x>24.735</PDBx:Cartn_x> <PDBx:Cartn_y>31.190</PDBx:Cartn_y> <PDBx:Cartn_z>14.167</PDBx:Cartn_z> <PDBx:auth_seq_id>11</PDBx:auth_seq_id> <PDBx:footnote_id xsi:nil="true" /> <PDBx:group_PDB>ATOM</PDBx:group_PDB> <PDBx:label_alt_id xsi:nil="true" /> <PDBx:label_asym_id>A</PDBx:label_asym_id> <PDBx:label_atom_id>O</PDBx:label_atom_id> <PDBx:label_comp_id>VAL</PDBx:label_comp_id> <PDBx:label_seq_id>11</PDBx:label_seq_id> <PDBx:occupancy>1.00</PDBx:occupancy> <PDBx:type_symbol>O</PDBx:type_symbol> </PDBx:atom_site> <PDBx:atom_site id="5"> <PDBx:B_iso_or_equiv>17.66</PDBx:B_iso_or_equiv> <PDBx:Cartn_x>25.379</PDBx:Cartn_x> <PDBx:Cartn_y>33.146</PDBx:Cartn_y> <PDBx:Cartn_z>11.540</PDBx:Cartn_z> <PDBx:auth_seq_id>11</PDBx:auth_seq_id> <PDBx:footnote_id xsi:nil="true" /> <PDBx:group_PDB>ATOM</PDBx:group_PDB> <PDBx:label_alt_id xsi:nil="true" /> <PDBx:label_asym_id>A</PDBx:label_asym_id> <PDBx:label_atom_id>CB</PDBx:label_atom_id> <PDBx:label_comp_id>VAL</PDBx:label_comp_id> <PDBx:label_seq_id>11</PDBx:label_seq_id> <PDBx:occupancy>1.00</PDBx:occupancy> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:atom_site> <PDBx:atom_site id="6"> <PDBx:B_iso_or_equiv>18.86</PDBx:B_iso_or_equiv> <PDBx:Cartn_x>25.584</PDBx:Cartn_x> <PDBx:Cartn_y>33.034</PDBx:Cartn_y> <PDBx:Cartn_z>10.030</PDBx:Cartn_z> <PDBx:auth_seq_id>11</PDBx:auth_seq_id> <PDBx:footnote_id xsi:nil="true" /> <PDBx:group_PDB>ATOM</PDBx:group_PDB> <PDBx:label_alt_id xsi:nil="true" /> <PDBx:label_asym_id>A</PDBx:label_asym_id> <PDBx:label_atom_id>CG1</PDBx:label_atom_id> <PDBx:label_comp_id>VAL</PDBx:label_comp_id> <PDBx:label_seq_id>11</PDBx:label_seq_id> <PDBx:occupancy>1.00</PDBx:occupancy> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:atom_site> <PDBx:atom_site id="7"> <PDBx:B_iso_or_equiv>17.12</PDBx:B_iso_or_equiv> <PDBx:Cartn_x>23.933</PDBx:Cartn_x> <PDBx:Cartn_y>33.309</PDBx:Cartn_y> <PDBx:Cartn_z>11.872</PDBx:Cartn_z> <PDBx:auth_seq_id>11</PDBx:auth_seq_id> <PDBx:footnote_id xsi:nil="true" /> <PDBx:group_PDB>ATOM</PDBx:group_PDB> <PDBx:label_alt_id xsi:nil="true" /> <PDBx:label_asym_id>A</PDBx:label_asym_id> <PDBx:label_atom_id>CG2</PDBx:label_atom_id> <PDBx:label_comp_id>VAL</PDBx:label_comp_id> <PDBx:label_seq_id>11</PDBx:label_seq_id> <PDBx:occupancy>1.00</PDBx:occupancy> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:atom_site> <PDBx:atom_site id="8"> <PDBx:B_iso_or_equiv>18.97</PDBx:B_iso_or_equiv> <PDBx:Cartn_x>26.095</PDBx:Cartn_x> <PDBx:Cartn_y>32.930</PDBx:Cartn_y> <PDBx:Cartn_z>14.590</PDBx:Cartn_z> <PDBx:auth_seq_id>12</PDBx:auth_seq_id> <PDBx:footnote_id>4</PDBx:footnote_id> <PDBx:group_PDB>ATOM</PDBx:group_PDB> <PDBx:label_alt_id xsi:nil="true" /> <PDBx:label_asym_id>A</PDBx:label_asym_id> <PDBx:label_atom_id>N</PDBx:label_atom_id> <PDBx:label_comp_id>THR</PDBx:label_comp_id> <PDBx:label_seq_id>12</PDBx:label_seq_id> <PDBx:occupancy>1.00</PDBx:occupancy> <PDBx:type_symbol>N</PDBx:type_symbol> </PDBx:atom_site> <PDBx:atom_site id="9"> <PDBx:B_iso_or_equiv>19.80</PDBx:B_iso_or_equiv> <PDBx:Cartn_x>25.734</PDBx:Cartn_x> <PDBx:Cartn_y>32.995</PDBx:Cartn_y> <PDBx:Cartn_z>16.032</PDBx:Cartn_z> <PDBx:auth_seq_id>12</PDBx:auth_seq_id> <PDBx:footnote_id>4</PDBx:footnote_id> <PDBx:group_PDB>ATOM</PDBx:group_PDB> <PDBx:label_alt_id xsi:nil="true" /> <PDBx:label_asym_id>A</PDBx:label_asym_id> <PDBx:label_atom_id>CA</PDBx:label_atom_id> <PDBx:label_comp_id>THR</PDBx:label_comp_id> <PDBx:label_seq_id>12</PDBx:label_seq_id> <PDBx:occupancy>1.00</PDBx:occupancy> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:atom_site> <PDBx:atom_site id="10"> <PDBx:B_iso_or_equiv>20.92</PDBx:B_iso_or_equiv> <PDBx:Cartn_x>24.695</PDBx:Cartn_x> <PDBx:Cartn_y>34.106</PDBx:Cartn_y> <PDBx:Cartn_z>16.113</PDBx:Cartn_z> <PDBx:auth_seq_id>12</PDBx:auth_seq_id> <PDBx:footnote_id>4</PDBx:footnote_id> <PDBx:group_PDB>ATOM</PDBx:group_PDB> <PDBx:label_alt_id xsi:nil="true" /> <PDBx:label_asym_id>A</PDBx:label_asym_id> <PDBx:label_atom_id>C</PDBx:label_atom_id> <PDBx:label_comp_id>THR</PDBx:label_comp_id> <PDBx:label_seq_id>12</PDBx:label_seq_id> <PDBx:occupancy>1.00</PDBx:occupancy> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:atom_site> <PDBx:atom_site id="11"> <PDBx:B_iso_or_equiv>21.84</PDBx:B_iso_or_equiv> <PDBx:Cartn_x>24.869</PDBx:Cartn_x> <PDBx:Cartn_y>35.118</PDBx:Cartn_y> <PDBx:Cartn_z>15.421</PDBx:Cartn_z> <PDBx:auth_seq_id>12</PDBx:auth_seq_id> <PDBx:footnote_id>4</PDBx:footnote_id> <PDBx:group_PDB>ATOM</PDBx:group_PDB> <PDBx:label_alt_id xsi:nil="true" /> <PDBx:label_asym_id>A</PDBx:label_asym_id> <PDBx:label_atom_id>O</PDBx:label_atom_id> <PDBx:label_comp_id>THR</PDBx:label_comp_id> <PDBx:label_seq_id>12</PDBx:label_seq_id> <PDBx:occupancy>1.00</PDBx:occupancy> <PDBx:type_symbol>O</PDBx:type_symbol> </PDBx:atom_site> <PDBx:atom_site id="12"> <PDBx:B_iso_or_equiv>20.51</PDBx:B_iso_or_equiv> <PDBx:Cartn_x>26.911</PDBx:Cartn_x> <PDBx:Cartn_y>33.346</PDBx:Cartn_y> <PDBx:Cartn_z>17.018</PDBx:Cartn_z> <PDBx:auth_seq_id>12</PDBx:auth_seq_id> <PDBx:footnote_id>4</PDBx:footnote_id> <PDBx:group_PDB>ATOM</PDBx:group_PDB> <PDBx:label_alt_id xsi:nil="true" /> <PDBx:label_asym_id>A</PDBx:label_asym_id> <PDBx:label_atom_id>CB</PDBx:label_atom_id> <PDBx:label_comp_id>THR</PDBx:label_comp_id> <PDBx:label_seq_id>12</PDBx:label_seq_id> <PDBx:occupancy>1.00</PDBx:occupancy> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:atom_site> <PDBx:atom_site id="13"> <PDBx:B_iso_or_equiv>20.29</PDBx:B_iso_or_equiv> <PDBx:Cartn_x>27.946</PDBx:Cartn_x> <PDBx:Cartn_y>33.921</PDBx:Cartn_y> <PDBx:Cartn_z>16.183</PDBx:Cartn_z> <PDBx:auth_seq_id>12</PDBx:auth_seq_id> <PDBx:footnote_id>4</PDBx:footnote_id> <PDBx:group_PDB>ATOM</PDBx:group_PDB> <PDBx:label_alt_id>3</PDBx:label_alt_id> <PDBx:label_asym_id>A</PDBx:label_asym_id> <PDBx:label_atom_id>OG1</PDBx:label_atom_id> <PDBx:label_comp_id>THR</PDBx:label_comp_id> <PDBx:label_seq_id>12</PDBx:label_seq_id> <PDBx:occupancy>0.50</PDBx:occupancy> <PDBx:type_symbol>O</PDBx:type_symbol> </PDBx:atom_site> <PDBx:atom_site id="14"> <PDBx:B_iso_or_equiv>20.59</PDBx:B_iso_or_equiv> <PDBx:Cartn_x>27.769</PDBx:Cartn_x> <PDBx:Cartn_y>32.142</PDBx:Cartn_y> <PDBx:Cartn_z>17.103</PDBx:Cartn_z> <PDBx:auth_seq_id>12</PDBx:auth_seq_id> <PDBx:footnote_id>4</PDBx:footnote_id> <PDBx:group_PDB>ATOM</PDBx:group_PDB> <PDBx:label_alt_id>4</PDBx:label_alt_id> <PDBx:label_asym_id>A</PDBx:label_asym_id> <PDBx:label_atom_id>OG1</PDBx:label_atom_id> <PDBx:label_comp_id>THR</PDBx:label_comp_id> <PDBx:label_seq_id>12</PDBx:label_seq_id> <PDBx:occupancy>0.50</PDBx:occupancy> <PDBx:type_symbol>O</PDBx:type_symbol> </PDBx:atom_site> <PDBx:atom_site id="15"> <PDBx:B_iso_or_equiv>20.47</PDBx:B_iso_or_equiv> <PDBx:Cartn_x>27.418</PDBx:Cartn_x> <PDBx:Cartn_y>32.181</PDBx:Cartn_y> <PDBx:Cartn_z>17.878</PDBx:Cartn_z> <PDBx:auth_seq_id>12</PDBx:auth_seq_id> <PDBx:footnote_id>4</PDBx:footnote_id> <PDBx:group_PDB>ATOM</PDBx:group_PDB> <PDBx:label_alt_id>3</PDBx:label_alt_id> <PDBx:label_asym_id>A</PDBx:label_asym_id> <PDBx:label_atom_id>CG2</PDBx:label_atom_id> <PDBx:label_comp_id>THR</PDBx:label_comp_id> <PDBx:label_seq_id>12</PDBx:label_seq_id> <PDBx:occupancy>0.50</PDBx:occupancy> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:atom_site> <PDBx:atom_site id="16"> <PDBx:B_iso_or_equiv>20.00</PDBx:B_iso_or_equiv> <PDBx:Cartn_x>26.489</PDBx:Cartn_x> <PDBx:Cartn_y>33.778</PDBx:Cartn_y> <PDBx:Cartn_z>18.426</PDBx:Cartn_z> <PDBx:auth_seq_id>12</PDBx:auth_seq_id> <PDBx:footnote_id>4</PDBx:footnote_id> <PDBx:group_PDB>ATOM</PDBx:group_PDB> <PDBx:label_alt_id>4</PDBx:label_alt_id> <PDBx:label_asym_id>A</PDBx:label_asym_id> <PDBx:label_atom_id>CG2</PDBx:label_atom_id> <PDBx:label_comp_id>THR</PDBx:label_comp_id> <PDBx:label_seq_id>12</PDBx:label_seq_id> <PDBx:occupancy>0.50</PDBx:occupancy> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:atom_site> <PDBx:atom_site id="17"> <PDBx:B_iso_or_equiv>22.08</PDBx:B_iso_or_equiv> <PDBx:Cartn_x>23.664</PDBx:Cartn_x> <PDBx:Cartn_y>33.855</PDBx:Cartn_y> <PDBx:Cartn_z>16.884</PDBx:Cartn_z> <PDBx:auth_seq_id>13</PDBx:auth_seq_id> <PDBx:footnote_id xsi:nil="true" /> <PDBx:group_PDB>ATOM</PDBx:group_PDB> <PDBx:label_alt_id xsi:nil="true" /> <PDBx:label_asym_id>A</PDBx:label_asym_id> <PDBx:label_atom_id>N</PDBx:label_atom_id> <PDBx:label_comp_id>ILE</PDBx:label_comp_id> <PDBx:label_seq_id>13</PDBx:label_seq_id> <PDBx:occupancy>1.00</PDBx:occupancy> <PDBx:type_symbol>N</PDBx:type_symbol> </PDBx:atom_site> <PDBx:atom_site id="18"> <PDBx:B_iso_or_equiv>23.44</PDBx:B_iso_or_equiv> <PDBx:Cartn_x>22.623</PDBx:Cartn_x> <PDBx:Cartn_y>34.850</PDBx:Cartn_y> <PDBx:Cartn_z>17.093</PDBx:Cartn_z> <PDBx:auth_seq_id>13</PDBx:auth_seq_id> <PDBx:footnote_id xsi:nil="true" /> <PDBx:group_PDB>ATOM</PDBx:group_PDB> <PDBx:label_alt_id xsi:nil="true" /> <PDBx:label_asym_id>A</PDBx:label_asym_id> <PDBx:label_atom_id>CA</PDBx:label_atom_id> <PDBx:label_comp_id>ILE</PDBx:label_comp_id> <PDBx:label_seq_id>13</PDBx:label_seq_id> <PDBx:occupancy>1.00</PDBx:occupancy> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:atom_site> <PDBx:atom_site id="19"> <PDBx:B_iso_or_equiv>25.77</PDBx:B_iso_or_equiv> <PDBx:Cartn_x>22.657</PDBx:Cartn_x> <PDBx:Cartn_y>35.113</PDBx:Cartn_y> <PDBx:Cartn_z>18.610</PDBx:Cartn_z> <PDBx:auth_seq_id>13</PDBx:auth_seq_id> <PDBx:footnote_id xsi:nil="true" /> <PDBx:group_PDB>ATOM</PDBx:group_PDB> <PDBx:label_alt_id xsi:nil="true" /> <PDBx:label_asym_id>A</PDBx:label_asym_id> <PDBx:label_atom_id>C</PDBx:label_atom_id> <PDBx:label_comp_id>ILE</PDBx:label_comp_id> <PDBx:label_seq_id>13</PDBx:label_seq_id> <PDBx:occupancy>1.00</PDBx:occupancy> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:atom_site> <PDBx:atom_site id="20"> <PDBx:B_iso_or_equiv>26.28</PDBx:B_iso_or_equiv> <PDBx:Cartn_x>23.123</PDBx:Cartn_x> <PDBx:Cartn_y>34.250</PDBx:Cartn_y> <PDBx:Cartn_z>19.406</PDBx:Cartn_z> <PDBx:auth_seq_id>13</PDBx:auth_seq_id> <PDBx:footnote_id xsi:nil="true" /> <PDBx:group_PDB>ATOM</PDBx:group_PDB> <PDBx:label_alt_id xsi:nil="true" /> <PDBx:label_asym_id>A</PDBx:label_asym_id> <PDBx:label_atom_id>O</PDBx:label_atom_id> <PDBx:label_comp_id>ILE</PDBx:label_comp_id> <PDBx:label_seq_id>13</PDBx:label_seq_id> <PDBx:occupancy>1.00</PDBx:occupancy> <PDBx:type_symbol>O</PDBx:type_symbol> </PDBx:atom_site> <PDBx:atom_site id="21"> <PDBx:B_iso_or_equiv>22.67</PDBx:B_iso_or_equiv> <PDBx:Cartn_x>21.236</PDBx:Cartn_x> <PDBx:Cartn_y>34.463</PDBx:Cartn_y> <PDBx:Cartn_z>16.492</PDBx:Cartn_z> <PDBx:auth_seq_id>13</PDBx:auth_seq_id> <PDBx:footnote_id xsi:nil="true" /> <PDBx:group_PDB>ATOM</PDBx:group_PDB> <PDBx:label_alt_id xsi:nil="true" /> <PDBx:label_asym_id>A</PDBx:label_asym_id> <PDBx:label_atom_id>CB</PDBx:label_atom_id> <PDBx:label_comp_id>ILE</PDBx:label_comp_id> <PDBx:label_seq_id>13</PDBx:label_seq_id> <PDBx:occupancy>1.00</PDBx:occupancy> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:atom_site> <PDBx:atom_site id="22"> <PDBx:B_iso_or_equiv>22.14</PDBx:B_iso_or_equiv> <PDBx:Cartn_x>20.478</PDBx:Cartn_x> <PDBx:Cartn_y>33.469</PDBx:Cartn_y> <PDBx:Cartn_z>17.371</PDBx:Cartn_z> <PDBx:auth_seq_id>13</PDBx:auth_seq_id> <PDBx:footnote_id xsi:nil="true" /> <PDBx:group_PDB>ATOM</PDBx:group_PDB> <PDBx:label_alt_id xsi:nil="true" /> <PDBx:label_asym_id>A</PDBx:label_asym_id> <PDBx:label_atom_id>CG1</PDBx:label_atom_id> <PDBx:label_comp_id>ILE</PDBx:label_comp_id> <PDBx:label_seq_id>13</PDBx:label_seq_id> <PDBx:occupancy>1.00</PDBx:occupancy> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:atom_site> <PDBx:atom_site id="23"> <PDBx:B_iso_or_equiv>21.75</PDBx:B_iso_or_equiv> <PDBx:Cartn_x>21.357</PDBx:Cartn_x> <PDBx:Cartn_y>33.986</PDBx:Cartn_y> <PDBx:Cartn_z>15.016</PDBx:Cartn_z> <PDBx:auth_seq_id>13</PDBx:auth_seq_id> <PDBx:footnote_id xsi:nil="true" /> <PDBx:group_PDB>ATOM</PDBx:group_PDB> <PDBx:label_alt_id xsi:nil="true" /> <PDBx:label_asym_id>A</PDBx:label_asym_id> <PDBx:label_atom_id>CG2</PDBx:label_atom_id> <PDBx:label_comp_id>ILE</PDBx:label_comp_id> <PDBx:label_seq_id>13</PDBx:label_seq_id> <PDBx:occupancy>1.00</PDBx:occupancy> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:atom_site> <PDBx:atom_site id="101"> <PDBx:B_iso_or_equiv>17.27</PDBx:B_iso_or_equiv> <PDBx:Cartn_x>4.171</PDBx:Cartn_x> <PDBx:Cartn_y>29.012</PDBx:Cartn_y> <PDBx:Cartn_z>7.116</PDBx:Cartn_z> <PDBx:auth_seq_id>300</PDBx:auth_seq_id> <PDBx:footnote_id>1</PDBx:footnote_id> <PDBx:group_PDB>HETATM</PDBx:group_PDB> <PDBx:label_alt_id>1</PDBx:label_alt_id> <PDBx:label_asym_id>C</PDBx:label_asym_id> <PDBx:label_atom_id>C1</PDBx:label_atom_id> <PDBx:label_comp_id>APS</PDBx:label_comp_id> <PDBx:label_seq_id xsi:nil="true" /> <PDBx:occupancy>0.58</PDBx:occupancy> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:atom_site> <PDBx:atom_site id="102"> <PDBx:B_iso_or_equiv>16.95</PDBx:B_iso_or_equiv> <PDBx:Cartn_x>4.949</PDBx:Cartn_x> <PDBx:Cartn_y>27.758</PDBx:Cartn_y> <PDBx:Cartn_z>6.793</PDBx:Cartn_z> <PDBx:auth_seq_id>300</PDBx:auth_seq_id> <PDBx:footnote_id>1</PDBx:footnote_id> <PDBx:group_PDB>HETATM</PDBx:group_PDB> <PDBx:label_alt_id>1</PDBx:label_alt_id> <PDBx:label_asym_id>C</PDBx:label_asym_id> <PDBx:label_atom_id>C2</PDBx:label_atom_id> <PDBx:label_comp_id>APS</PDBx:label_comp_id> <PDBx:label_seq_id xsi:nil="true" /> <PDBx:occupancy>0.58</PDBx:occupancy> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:atom_site> <PDBx:atom_site id="103"> <PDBx:B_iso_or_equiv>16.85</PDBx:B_iso_or_equiv> <PDBx:Cartn_x>4.800</PDBx:Cartn_x> <PDBx:Cartn_y>26.678</PDBx:Cartn_y> <PDBx:Cartn_z>7.393</PDBx:Cartn_z> <PDBx:auth_seq_id>300</PDBx:auth_seq_id> <PDBx:footnote_id>1</PDBx:footnote_id> <PDBx:group_PDB>HETATM</PDBx:group_PDB> <PDBx:label_alt_id>1</PDBx:label_alt_id> <PDBx:label_asym_id>C</PDBx:label_asym_id> <PDBx:label_atom_id>O3</PDBx:label_atom_id> <PDBx:label_comp_id>APS</PDBx:label_comp_id> <PDBx:label_seq_id xsi:nil="true" /> <PDBx:occupancy>0.58</PDBx:occupancy> <PDBx:type_symbol>O</PDBx:type_symbol> </PDBx:atom_site> <PDBx:atom_site id="104"> <PDBx:B_iso_or_equiv>16.43</PDBx:B_iso_or_equiv> <PDBx:Cartn_x>5.930</PDBx:Cartn_x> <PDBx:Cartn_y>27.841</PDBx:Cartn_y> <PDBx:Cartn_z>5.869</PDBx:Cartn_z> <PDBx:auth_seq_id>300</PDBx:auth_seq_id> <PDBx:footnote_id>1</PDBx:footnote_id> <PDBx:group_PDB>HETATM</PDBx:group_PDB> <PDBx:label_alt_id>1</PDBx:label_alt_id> <PDBx:label_asym_id>C</PDBx:label_asym_id> <PDBx:label_atom_id>N4</PDBx:label_atom_id> <PDBx:label_comp_id>APS</PDBx:label_comp_id> <PDBx:label_seq_id xsi:nil="true" /> <PDBx:occupancy>0.58</PDBx:occupancy> <PDBx:type_symbol>N</PDBx:type_symbol> </PDBx:atom_site> </PDBx:atom_siteCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 atom_siteCategory This property indicates that datablock has a category holder atom_siteCategory. atom_siteCategory This property indicates that atom_siteCategory. has a category atom_site. atom_siteItem Abstract datatype property for atom_site items. reference_to_atom_site cross-reference to atom_site. referenced_by_atom_site cross-reference from atom_site. atom_site.B_equiv_geom_mean Equivalent isotropic atomic displacement parameter, B~eq~, in angstroms squared, calculated as the geometric mean of the anisotropic atomic displacement parameters. B~eq~ = (B~i~ B~j~ B~k~)^1/3^ B~n~ = the principal components of the orthogonalized B^ij^ The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. atom_site.B_equiv_geom_mean_esd The standard uncertainty (estimated standard deviation) of attribute B_equiv_geom_mean in category atom_site. atom_site.B_iso_or_equiv Isotropic atomic displacement parameter, or equivalent isotropic atomic displacement parameter, B~eq~, calculated from the anisotropic displacement parameters. B~eq~ = (1/3) sum~i~[sum~j~(B^ij^ A~i~ A~j~ a*~i~ a*~j~)] A = the real space cell lengths a* = the reciprocal space cell lengths B^ij^ = 8 pi^2^ U^ij^ Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. Note - The particular type of ADP stored in this item is qualified by item attribute pdbx_adp_type in category refine. atom_site.B_iso_or_equiv_esd The standard uncertainty (estimated standard deviation) of attribute B_iso_or_equiv in category atom_site. atom_site.Cartn_x The x atom-site coordinate in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the description given in attribute Cartn_transform_axes in category atom_sites. atom_site.Cartn_x_esd The standard uncertainty (estimated standard deviation) of attribute Cartn_x in category atom_site. atom_site.Cartn_y The y atom-site coordinate in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the description given in attribute Cartn_transform_axes in category atom_sites. atom_site.Cartn_y_esd The standard uncertainty (estimated standard deviation) of attribute Cartn_y in category atom_site. atom_site.Cartn_z The z atom-site coordinate in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the description given in attribute Cartn_transform_axes in category atom_sites. atom_site.Cartn_z_esd The standard uncertainty (estimated standard deviation) of attribute Cartn_z in category atom_site. atom_site.U_equiv_geom_mean Equivalent isotropic atomic displacement parameter, U~eq~, in angstroms squared, calculated as the geometric mean of the anisotropic atomic displacement parameters. U~eq~ = (U~i~ U~j~ U~k~)^1/3^ U~n~ = the principal components of the orthogonalized U^ij^ atom_site.U_equiv_geom_mean_esd The standard uncertainty (estimated standard deviation) of attribute U_equiv_geom_mean in category atom_site. atom_site.U_iso_or_equiv Isotropic atomic displacement parameter, or equivalent isotropic atomic displacement parameter, U~eq~, calculated from anisotropic atomic displacement parameters. U~eq~ = (1/3) sum~i~[sum~j~(U^ij^ A~i~ A~j~ a*~i~ a*~j~)] A = the real space cell lengths a* = the reciprocal space cell lengths Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776. atom_site.U_iso_or_equiv_esd The standard uncertainty (estimated standard deviation) of attribute U_iso_or_equiv in category atom_site. atom_site.Wyckoff_symbol The Wyckoff symbol (letter) as listed in the space-group tables of International Tables for Crystallography, Vol. A (2002). Uani Uiso Uovl Umpe Bani Biso Bovl A standard code used to describe the type of atomic displacement parameters used for the site. atom_site.aniso_B11 The [1][1] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. atom_site.aniso_B11_esd The standard uncertainty (estimated standard deviation) of attribute aniso_B[1][1] in category atom_site. atom_site.aniso_B12 The [1][2] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. atom_site.aniso_B12_esd The standard uncertainty (estimated standard deviation) of attribute aniso_B[1][2] in category atom_site. atom_site.aniso_B13 The [1][3] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. atom_site.aniso_B13_esd The standard uncertainty (estimated standard deviation) of attribute aniso_B[1][3] in category atom_site. atom_site.aniso_B22 The [2][2] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. atom_site.aniso_B22_esd The standard uncertainty (estimated standard deviation) of attribute aniso_B[2][2] in category atom_site. atom_site.aniso_B23 The [2][3] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. atom_site.aniso_B23_esd The standard uncertainty (estimated standard deviation) of attribute aniso_B[2][3] in category atom_site. atom_site.aniso_B33 The [3][3] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. atom_site.aniso_B33_esd The standard uncertainty (estimated standard deviation) of attribute aniso_B[3][3] in category atom_site. atom_site.aniso_U11 The [1][1] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. atom_site.aniso_U11_esd The standard uncertainty (estimated standard deviation) of attribute aniso_U[1][1] in category atom_site. atom_site.aniso_U12 The [1][2] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. atom_site.aniso_U12_esd The standard uncertainty (estimated standard deviation) of attribute aniso_U[1][2] in category atom_site. atom_site.aniso_U13 The [1][3] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. atom_site.aniso_U13_esd The standard uncertainty (estimated standard deviation) of attribute aniso_U[1][3] in category atom_site. atom_site.aniso_U22 The [2][2] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. atom_site.aniso_U22_esd The standard uncertainty (estimated standard deviation) of attribute aniso_U[2][2] in category atom_site. atom_site.aniso_U23 The [2][3] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. atom_site.aniso_U23_esd The standard uncertainty (estimated standard deviation) of attribute aniso_U[2][3] in category atom_site. atom_site.aniso_U33 The [3][3] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. atom_site.aniso_U33_esd The standard uncertainty (estimated standard deviation) of attribute aniso_U[3][3] in category atom_site. atom_site.aniso_ratio Ratio of the maximum to minimum principal axes of displacement (thermal) ellipsoids. atom_site.attached_hydrogens The number of hydrogen atoms attached to the atom at this site excluding any hydrogen atoms for which coordinates (measured or calculated) are given. water oxygen 2 hydroxyl oxygen 1 ammonium nitrogen 4 atom_site.auth_asym_id An alternative identifier for attribute label_asym_id in category atom_site that may be provided by an author in order to match the identification used in the publication that describes the structure. atom_site.auth_atom_id An alternative identifier for attribute label_atom_id in category atom_site that may be provided by an author in order to match the identification used in the publication that describes the structure. atom_site.auth_comp_id An alternative identifier for attribute label_comp_id in category atom_site that may be provided by an author in order to match the identification used in the publication that describes the structure. atom_site.auth_seq_id An alternative identifier for attribute label_seq_id in category atom_site that may be provided by an author in order to match the identification used in the publication that describes the structure. Note that this is not necessarily a number, that the values do not have to be positive, and that the value does not have to correspond to the value of attribute label_seq_id in category atom_site. The value of attribute label_seq_id in category atom_site is required to be a sequential list of positive integers. The author may assign values to attribute auth_seq_id in category atom_site in any desired way. For instance, the values may be used to relate this structure to a numbering scheme in a homologous structure, including sequence gaps or insertion codes. Alternatively, a scheme may be used for a truncated polymer that maintains the numbering scheme of the full length polymer. In all cases, the scheme used here must match the scheme used in the publication that describes the structure. atom_site.calc_attached_atom The attribute id in category atom_site of the atom site to which the 'geometry-calculated' atom site is attached. d calc c dum A standard code to signal whether the site coordinates have been determined from the intensities or calculated from the geometry of surrounding sites, or have been assigned dummy values. The abbreviation 'c' may be used in place of 'calc'. atom_site.chemical_conn_number This data item is a pointer to attribute number in category chemical_conn_atom in the CHEMICAL_CONN_ATOM category. atom_site.constraints A description of the constraints applied to parameters at this site during refinement. See also attribute refinement_flags in category atom_site and attribute ls_number_constraints in category refine. pop=1.0-pop(Zn3) atom_site.details A description of special aspects of this site. See also attribute refinement_flags in category atom_site. Ag/Si disordered atom_site.disorder_assembly A code which identifies a cluster of atoms that show long-range positional disorder but are locally ordered. Within each such cluster of atoms, attribute disorder_group in category atom_site is used to identify the sites that are simultaneously occupied. This field is only needed if there is more than one cluster of disordered atoms showing independent local order. *** This data item would not in general be used in a macromolecular data block. *** atom_site.disorder_group A code which identifies a group of positionally disordered atom sites that are locally simultaneously occupied. Atoms that are positionally disordered over two or more sites (e.g. the hydrogen atoms of a methyl group that exists in two orientations) can be assigned to two or more groups. Sites belonging to the same group are simultaneously occupied, but those belonging to different groups are not. A minus prefix (e.g. '-1') is used to indicate sites disordered about a special position. *** This data item would not in general be used in a macromolecular data block. *** atom_site.footnote_id The value of attribute footnote_id in category atom_site must match an ID specified by attribute id in category atom_sites_footnote in the ATOM_SITES_FOOTNOTE list. atom_site.fract_x The x coordinate of the atom-site position specified as a fraction of attribute length_a in category cell. atom_site.fract_x_esd The standard uncertainty (estimated standard deviation) of attribute fract_x in category atom_site. atom_site.fract_y The y coordinate of the atom-site position specified as a fraction of attribute length_b in category cell. atom_site.fract_y_esd The standard uncertainty (estimated standard deviation) of attribute fract_y in category atom_site. atom_site.fract_z The z coordinate of the atom-site position specified as a fraction of attribute length_c in category cell. atom_site.fract_z_esd The standard uncertainty (estimated standard deviation) of attribute fract_z in category atom_site. ATOM HETATM The group of atoms to which the atom site belongs. This data item is provided for compatibility with the original Protein Data Bank format, and only for that purpose. atom_site.label_alt_id A place holder to indicate alternate conformation. The alternate conformation can be an entire polymer chain, or several residues or partial residue (several atoms within one residue). If an atom is provided in more than one position, then a non-blank alternate location indicator must be used for each of the atomic positions. atom_site.label_asym_id A component of the identifier for this atom site. For further details, see the definition of the STRUCT_ASYM category. This data item is a pointer to attribute id in category struct_asym in the STRUCT_ASYM category. atom_site.label_atom_id A component of the identifier for this atom site. This data item is a pointer to attribute atom_id in category chem_comp_atom in the CHEM_COMP_ATOM category. atom_site.label_comp_id A component of the identifier for this atom site. This data item is a pointer to attribute id in category chem_comp in the CHEM_COMP category. atom_site.label_entity_id This data item is a pointer to attribute id in category entity in the ENTITY category. atom_site.label_seq_id This data item is a pointer to attribute num in category entity_poly_seq in the ENTITY_POLY_SEQ category. atom_site.occupancy The fraction of the atom type present at this site. The sum of the occupancies of all the atom types at this site may not exceed 1.0 unless it is a dummy site. atom_site.occupancy_esd The standard uncertainty (estimated standard deviation) of attribute occupancy in category atom_site. atom_site.pdbx_PDB_atom_name PDB atom name. atom_site.pdbx_PDB_ins_code PDB insertion code. atom_site.pdbx_PDB_model_num PDB model number. atom_site.pdbx_PDB_residue_name PDB residue name. atom_site.pdbx_PDB_residue_no PDB residue number. atom_site.pdbx_PDB_strand_id PDB strand id. atom_site.pdbx_atom_ambiguity The optional value of attribute pdbx_atom_ambiguity in category atom_site atoms that differ only by stereochemistry but are not stereospecifically assigned by the experiment. HDx% HDy% H5x H5y atom_site.pdbx_atom_group The ATOM group code used by the NDB. atom_site.pdbx_auth_alt_id Author's alternate location identifier. atom_site.pdbx_auth_asym_id Author's strand id. atom_site.pdbx_auth_atom_name Author's atom name. atom_site.pdbx_auth_comp_id Author's residue name. atom_site.pdbx_auth_seq_id Author's sequence identifier. atom_site.pdbx_formal_charge The net integer charge assigned to this atom. This is the formal charge assignment normally found in chemical diagrams. for an ammonium nitrogen 1 for a chloride ion -1 atom_site.pdbx_group_NDB The ATOM group code used by the NDB. atom_site.pdbx_label_index This data item is an ordinal which identifies distinct chemical components in the atom_site category, both polymeric and non-polymeric. atom_site.pdbx_label_seq_num Sequential residue number used by NDB. atom_site.pdbx_ncs_dom_id The NCS domain to which the atom position is assigned. The NCS group is defined in category struct_ncs_dom. This item is a reference to attribute id in category struct_ncs_dom. atom_site.pdbx_not_in_asym Will identify with a 'Y' that this strand got generated. atom_site.pdbx_sifts_xref_db_acc The accession code related to the additional external database entry. atom_site.pdbx_sifts_xref_db_name The name of additional external databases with residue level mapping. atom_site.pdbx_sifts_xref_db_num The sequence position of the external database entry that corresponds to the residue mapping defined by the SIFTS process. atom_site.pdbx_sifts_xref_db_res Describes the residue type of the given UniProt match alanine A arginine R asparagine N aspartic acid D cysteine C glutamine Q glutamic acid E glycine G histidine H isoleucine I leucine L lysine K methionine M phenylalanine F proline P selenocysteine U serine S threonine T tryptophan W tyrosine Y valine V pyrrolysine O other X atom_site.pdbx_struct_group_id The value of attribute pdbx_struct_group_id in category atom_site identifies the group or groups assigned to this atom. This is a reference to the identifier for group definition in category PDBX_STRUCT_GROUP_LIST. Multiple groups identifiers are encoded as a comma separated list. atom assigned to individual group C1 C1 atom assigned to multiple groups C1, C2 and C3 C1,C2,C3 atom_site.pdbx_tls_group_id The TLS group to which the atom position is assigned. The TLS group is defined in category pdbx_refine_tls. This item is a reference to attribute id in category pdbx_refine_tls. S G R D T U P A concatenated series of single-letter codes which indicate the refinement restraints or constraints applied to this site. This item should not be used. It has been replaced by attribute refinement_flags_posn in category atom_site, *_adp and *_occupancy. It is retained in this dictionary only to provide compatibility with old CIFs. T U TU A code which indicates the refinement restraints or constraints applied to the atomic displacement parameters of this site. P A code which indicates that refinement restraints or constraints were applied to the occupancy of this site. D G R S DG DR DS GR GS RS DGR DGS DRS GRS DGRS A code which indicates the refinement restraints or constraints applied to the positional coordinates of this site. atom_site.restraints A description of restraints applied to specific parameters at this site during refinement. See also attribute refinement_flags in category atom_site and attribute ls_number_restraints in category refine. restrained to planar ring atom_site.symmetry_multiplicity The multiplicity of a site due to the space-group symmetry as is given in International Tables for Crystallography Vol. A (2002). Uani Uiso Uovl Umpe Bani Biso Bovl A standard code used to describe the type of atomic displacement parameters used for the site. atom_site.type_symbol This data item is a pointer to attribute symbol in category atom_type in the ATOM_TYPE category. atom_site.id The value of attribute id in category atom_site must uniquely identify a record in the ATOM_SITE list. Note that this item need not be a number; it can be any unique identifier. This data item was introduced to provide compatibility between small-molecule and macromolecular CIFs. In a small-molecule CIF, _atom_site_label is the identifier for the atom. In a macromolecular CIF, the atom identifier is the aggregate of _atom_site.label_alt_id, _atom_site.label_asym_id, _atom_site.label_atom_id, _atom_site.label_comp_id and attribute label_seq_id in category atom_site. For the two types of files to be compatible, a formal identifier for the category had to be introduced that was independent of the different modes of identifying the atoms. For compatibility with older CIFs, _atom_site_label is aliased to attribute id. in category atom_site In general, this aggregate identifier does not uniquely identify an atom site as for non-polymers attribute label_seq_id in category atom_site is '.'. 5 C12 Ca3g28 Fe3+17 H*251 boron2a C_a_phe_83_a_0 Zn_Zn_301_A_0 0 atom_site_anisotrop Data items in the ATOM_SITE_ANISOTROP category record details about anisotropic displacement parameters. If the ATOM_SITE_ANISOTROP category is used for storing these data, the corresponding ATOM_SITE data items are not used. Example 1 - based on NDB structure BDL005 of Holbrook, Dickerson & Kim [Acta Cryst. (1985), B41, 255-262]. <PDBx:atom_site_anisotropCategory> <PDBx:atom_site_anisotrop id="1"> <PDBx:U11>8642</PDBx:U11> <PDBx:U12>4866</PDBx:U12> <PDBx:U13>7299</PDBx:U13> <PDBx:U22>-342</PDBx:U22> <PDBx:U23>-258</PDBx:U23> <PDBx:U33>-1427</PDBx:U33> <PDBx:type_symbol>O</PDBx:type_symbol> </PDBx:atom_site_anisotrop> <PDBx:atom_site_anisotrop id="2"> <PDBx:U11>5174</PDBx:U11> <PDBx:U12>4871</PDBx:U12> <PDBx:U13>6243</PDBx:U13> <PDBx:U22>-1885</PDBx:U22> <PDBx:U23>-2051</PDBx:U23> <PDBx:U33>-1377</PDBx:U33> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:atom_site_anisotrop> <PDBx:atom_site_anisotrop id="3"> <PDBx:U11>6202</PDBx:U11> <PDBx:U12>5020</PDBx:U12> <PDBx:U13>4395</PDBx:U13> <PDBx:U22>-1130</PDBx:U22> <PDBx:U23>-556</PDBx:U23> <PDBx:U33>-632</PDBx:U33> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:atom_site_anisotrop> <PDBx:atom_site_anisotrop id="4"> <PDBx:U11>4224</PDBx:U11> <PDBx:U12>4700</PDBx:U12> <PDBx:U13>5046</PDBx:U13> <PDBx:U22>1105</PDBx:U22> <PDBx:U23>-161</PDBx:U23> <PDBx:U33>345</PDBx:U33> <PDBx:type_symbol>O</PDBx:type_symbol> </PDBx:atom_site_anisotrop> <PDBx:atom_site_anisotrop id="5"> <PDBx:U11>8684</PDBx:U11> <PDBx:U12>4688</PDBx:U12> <PDBx:U13>4171</PDBx:U13> <PDBx:U22>-1850</PDBx:U22> <PDBx:U23>-433</PDBx:U23> <PDBx:U33>-292</PDBx:U33> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:atom_site_anisotrop> <PDBx:atom_site_anisotrop id="6"> <PDBx:U11>11226</PDBx:U11> <PDBx:U12>5255</PDBx:U12> <PDBx:U13>3532</PDBx:U13> <PDBx:U22>-341</PDBx:U22> <PDBx:U23>2685</PDBx:U23> <PDBx:U33>1328</PDBx:U33> <PDBx:type_symbol>O</PDBx:type_symbol> </PDBx:atom_site_anisotrop> <PDBx:atom_site_anisotrop id="7"> <PDBx:U11>10214</PDBx:U11> <PDBx:U12>2428</PDBx:U12> <PDBx:U13>5614</PDBx:U13> <PDBx:U22>-2610</PDBx:U22> <PDBx:U23>-1940</PDBx:U23> <PDBx:U33>902</PDBx:U33> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:atom_site_anisotrop> <PDBx:atom_site_anisotrop id="8"> <PDBx:U11>4590</PDBx:U11> <PDBx:U12>3488</PDBx:U12> <PDBx:U13>5827</PDBx:U13> <PDBx:U22>751</PDBx:U22> <PDBx:U23>-770</PDBx:U23> <PDBx:U33>986</PDBx:U33> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:atom_site_anisotrop> <PDBx:atom_site_anisotrop id="9"> <PDBx:U11>5014</PDBx:U11> <PDBx:U12>4434</PDBx:U12> <PDBx:U13>3447</PDBx:U13> <PDBx:U22>-17</PDBx:U22> <PDBx:U23>-1593</PDBx:U23> <PDBx:U33>539</PDBx:U33> <PDBx:type_symbol>N</PDBx:type_symbol> </PDBx:atom_site_anisotrop> </PDBx:atom_site_anisotropCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 atom_site_anisotropCategory This property indicates that datablock has a category holder atom_site_anisotropCategory. atom_site_anisotropCategory This property indicates that atom_site_anisotropCategory. has a category atom_site_anisotrop. atom_site_anisotropItem Abstract datatype property for atom_site_anisotrop items. reference_to_atom_site_anisotrop cross-reference to atom_site_anisotrop. referenced_by_atom_site_anisotrop cross-reference from atom_site_anisotrop. atom_site_anisotrop.B11 The [1][1] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. atom_site_anisotrop.B11_esd The standard uncertainty (estimated standard deviation) of attribute B[1][1] in category atom_site_anisotrop. atom_site_anisotrop.B12 The [1][2] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. atom_site_anisotrop.B12_esd The standard uncertainty (estimated standard deviation) of attribute B[1][2] in category atom_site_anisotrop. atom_site_anisotrop.B13 The [1][3] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. atom_site_anisotrop.B13_esd The standard uncertainty (estimated standard deviation) of attribute B[1][3] in category atom_site_anisotrop. atom_site_anisotrop.B22 The [2][2] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. atom_site_anisotrop.B22_esd The standard uncertainty (estimated standard deviation) of attribute B[2][2] in category atom_site_anisotrop. atom_site_anisotrop.B23 The [2][3] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. atom_site_anisotrop.B23_esd The standard uncertainty (estimated standard deviation) of attribute B[2][3] in category atom_site_anisotrop. atom_site_anisotrop.B33 The [3][3] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. atom_site_anisotrop.B33_esd The standard uncertainty (estimated standard deviation) of attribute B[3][3] in category atom_site_anisotrop. atom_site_anisotrop.U11 The [1][1] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. atom_site_anisotrop.U11_esd The standard uncertainty (estimated standard deviation) of attribute U[1][1] in category atom_site_anisotrop. atom_site_anisotrop.U12 The [1][2] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. atom_site_anisotrop.U12_esd The standard uncertainty (estimated standard deviation) of attribute U[1][2] in category atom_site_anisotrop. atom_site_anisotrop.U13 The [1][3] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. atom_site_anisotrop.U13_esd The standard uncertainty (estimated standard deviation) of attribute U[1][3] in category atom_site_anisotrop. atom_site_anisotrop.U22 The [2][2] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. atom_site_anisotrop.U22_esd The standard uncertainty (estimated standard deviation) of attribute U[2][2] in category atom_site_anisotrop. atom_site_anisotrop.U23 The [2][3] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. atom_site_anisotrop.U23_esd The standard uncertainty (estimated standard deviation) of attribute U[2][3] in category atom_site_anisotrop. atom_site_anisotrop.U33 The [3][3] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. atom_site_anisotrop.U33_esd The standard uncertainty (estimated standard deviation) of attribute U[3][3] in category atom_site_anisotrop. atom_site_anisotrop.pdbx_PDB_atom_name PDB atom name. atom_site_anisotrop.pdbx_PDB_ins_code Pointer to attribute pdbx_PDB_ins_code in category atom_site atom_site_anisotrop.pdbx_PDB_model_num Pointer to attribute pdbx_PDB_model_num in category atom_site atom_site_anisotrop.pdbx_PDB_residue_name PDB residue name. atom_site_anisotrop.pdbx_PDB_residue_no PDB residue number. atom_site_anisotrop.pdbx_PDB_strand_id PDB strand id. atom_site_anisotrop.pdbx_auth_alt_id Pointer to attribute pdbx_auth_alt_id in category atom_site. atom_site_anisotrop.pdbx_auth_asym_id Pointer to attribute auth_asym_id in category atom_site atom_site_anisotrop.pdbx_auth_atom_id Pointer to attribute auth_atom_id in category atom_site atom_site_anisotrop.pdbx_auth_atom_name Author's atom name. atom_site_anisotrop.pdbx_auth_comp_id Pointer to attribute auth_comp_id in category atom_site atom_site_anisotrop.pdbx_auth_seq_id Pointer to attribute auth_seq_id in category atom_site atom_site_anisotrop.pdbx_label_alt_id Pointer to attribute label_alt_id in category atom_site. atom_site_anisotrop.pdbx_label_asym_id Pointer to attribute label_asym_id in category atom_site atom_site_anisotrop.pdbx_label_atom_id Pointer to attribute label_atom_id in category atom_site atom_site_anisotrop.pdbx_label_comp_id Pointer to attribute label_comp_id in category atom_site atom_site_anisotrop.pdbx_label_ins_code NDB INSERTION CODE atom_site_anisotrop.pdbx_label_seq_id Pointer to attribute label_seq_id in category atom_site atom_site_anisotrop.pdbx_not_in_asym Will identify with a 'Y' that this strand got generated. atom_site_anisotrop.ratio Ratio of the maximum to minimum principal axes of displacement (thermal) ellipsoids. atom_site_anisotrop.type_symbol This data item is a pointer to attribute symbol in category atom_type in the ATOM_TYPE category. atom_site_anisotrop.id This data item is a pointer to attribute id in category atom_site in the ATOM_SITE category. 0 atom_sites Data items in the ATOM_SITES category record details about the crystallographic cell and cell transformations, which are common to all atom sites. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:atom_sitesCategory> <PDBx:atom_sites entry_id="5HVP"> <PDBx:Cartn_transf_matrix11>58.39</PDBx:Cartn_transf_matrix11> <PDBx:Cartn_transf_matrix12>0.00</PDBx:Cartn_transf_matrix12> <PDBx:Cartn_transf_matrix13>0.00</PDBx:Cartn_transf_matrix13> <PDBx:Cartn_transf_matrix21>0.00</PDBx:Cartn_transf_matrix21> <PDBx:Cartn_transf_matrix22>86.70</PDBx:Cartn_transf_matrix22> <PDBx:Cartn_transf_matrix23>0.00</PDBx:Cartn_transf_matrix23> <PDBx:Cartn_transf_matrix31>0.00</PDBx:Cartn_transf_matrix31> <PDBx:Cartn_transf_matrix32>0.00</PDBx:Cartn_transf_matrix32> <PDBx:Cartn_transf_matrix33>46.27</PDBx:Cartn_transf_matrix33> <PDBx:Cartn_transf_vector1>0.00</PDBx:Cartn_transf_vector1> <PDBx:Cartn_transf_vector2>0.00</PDBx:Cartn_transf_vector2> <PDBx:Cartn_transf_vector3>0.00</PDBx:Cartn_transf_vector3> <PDBx:Cartn_transform_axes>c along z, astar along x, b along y</PDBx:Cartn_transform_axes> </PDBx:atom_sites> </PDBx:atom_sitesCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 atom_sitesCategory This property indicates that datablock has a category holder atom_sitesCategory. atom_sitesCategory This property indicates that atom_sitesCategory. has a category atom_sites. atom_sitesItem Abstract datatype property for atom_sites items. reference_to_atom_sites cross-reference to atom_sites. referenced_by_atom_sites cross-reference from atom_sites. atom_sites.Cartn_transf_matrix11 The [1][1] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute Cartn_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3| atom_sites.Cartn_transf_matrix12 The [1][2] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute Cartn_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3| atom_sites.Cartn_transf_matrix13 The [1][3] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute Cartn_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3| atom_sites.Cartn_transf_matrix21 The [2][1] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute Cartn_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3| atom_sites.Cartn_transf_matrix22 The [2][2] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute Cartn_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3| atom_sites.Cartn_transf_matrix23 The [2][3] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute Cartn_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3| atom_sites.Cartn_transf_matrix31 The [3][1] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute Cartn_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3| atom_sites.Cartn_transf_matrix32 The [3][2] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute Cartn_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3| atom_sites.Cartn_transf_matrix33 The [3][3] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute Cartn_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3| atom_sites.Cartn_transf_vector1 The [1] element of the three-element vector used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The rotation matrix is defined in attribute Cartn_transf_matrix[][]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3| atom_sites.Cartn_transf_vector2 The [2] element of the three-element vector used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The rotation matrix is defined in attribute Cartn_transf_matrix[][]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3| atom_sites.Cartn_transf_vector3 The [3] element of the three-element vector used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The rotation matrix is defined in attribute Cartn_transf_matrix[][]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3| atom_sites.Cartn_transform_axes A description of the relative alignment of the crystal cell axes to the Cartesian orthogonal axes as applied in the transformation matrix attribute Cartn_transf_matrix[][] in category atom_sites. a parallel to x; b in the plane of y and z atom_sites.fract_transf_matrix11 The [1][1] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute fract_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3| atom_sites.fract_transf_matrix12 The [1][2] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute fract_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3| atom_sites.fract_transf_matrix13 The [1][3] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute fract_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3| atom_sites.fract_transf_matrix21 The [2][1] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute fract_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3| atom_sites.fract_transf_matrix22 The [2][2] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute fract_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3| atom_sites.fract_transf_matrix23 The [2][3] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute fract_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3| atom_sites.fract_transf_matrix31 The [3][1] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute fract_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3| atom_sites.fract_transf_matrix32 The [3][2] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute fract_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3| atom_sites.fract_transf_matrix33 The [3][3] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute fract_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3| atom_sites.fract_transf_vector1 The [1] element of the three-element vector used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x3 rotation is defined in attribute fract_transf_matrix[][]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3| atom_sites.fract_transf_vector2 The [2] element of the three-element vector used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x3 rotation is defined in attribute fract_transf_matrix[][]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3| atom_sites.fract_transf_vector3 The [3] element of the three-element vector used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x3 rotation is defined in attribute fract_transf_matrix[][]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3| difmap vecmap heavy direct geom disper isomor This code identifies the method used to locate the hydrogen atoms. *** This data item would not in general be used in a macromolecular data block. *** difmap vecmap heavy direct geom disper isomor This code identifies the method used to locate the initial atom sites. *** This data item would not in general be used in a macromolecular data block. *** difmap vecmap heavy direct geom disper isomor This code identifies the method used to locate the non-hydrogen-atom sites not found by attribute solution_primary. in category atom_sites *** This data item would not in general be used in a macromolecular data block. *** atom_sites.special_details Additional information about the atomic coordinates not coded elsewhere in the CIF. atom_sites.entry_id This data item is a pointer to attribute id in category entry in the ENTRY category. 0 atom_sites_alt Data items in the ATOM_SITES_ALT category record details about the structural ensembles that should be generated from atom sites or groups of atom sites that are modelled in alternative conformations in this data block. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:atom_sites_altCategory> <PDBx:atom_sites_alt id="1"> <PDBx:details> Atom sites with the alternative ID set to 1 have been modeled in alternative conformations with respect to atom sites marked with alternative ID 2. The conformations of amino-acid side chains and solvent atoms with alternative ID set to 1 correlate with the conformation of the inhibitor marked with alternative ID 1. They have been given an occupancy of 0.58 to match the occupancy assigned to the inhibitor.</PDBx:details> </PDBx:atom_sites_alt> <PDBx:atom_sites_alt id="2"> <PDBx:details> Atom sites with the alternative ID set to 2 have been modeled in alternative conformations with respect to atom sites marked with alternative ID 1. The conformations of amino-acid side chains and solvent atoms with alternative ID set to 2 correlate with the conformation of the inhibitor marked with alternative ID 2. They have been given an occupancy of 0.42 to match the occupancy assigned to the inhibitor.</PDBx:details> </PDBx:atom_sites_alt> <PDBx:atom_sites_alt id="3"> <PDBx:details> Atom sites with the alternative ID set to 3 have been modeled in alternative conformations with respect to atoms marked with alternative ID 4. The conformations of amino-acid side chains and solvent atoms with alternative ID set to 3 do not correlate with the conformation of the inhibitor. These atom sites have arbitrarily been given an occupancy of 0.50.</PDBx:details> </PDBx:atom_sites_alt> <PDBx:atom_sites_alt id="4"> <PDBx:details> Atom sites with the alternative ID set to 4 have been modeled in alternative conformations with respect to atoms marked with alternative ID 3. The conformations of amino-acid side chains and solvent atoms with alternative ID set to 4 do not correlate with the conformation of the inhibitor. These atom sites have arbitrarily been given an occupancy of 0.50.</PDBx:details> </PDBx:atom_sites_alt> </PDBx:atom_sites_altCategory> 0 1 1 atom_sites_altCategory This property indicates that datablock has a category holder atom_sites_altCategory. atom_sites_altCategory This property indicates that atom_sites_altCategory. has a category atom_sites_alt. atom_sites_altItem Abstract datatype property for atom_sites_alt items. reference_to_atom_sites_alt cross-reference to atom_sites_alt. referenced_by_atom_sites_alt cross-reference from atom_sites_alt. atom_sites_alt.details A description of special aspects of the modelling of atoms in alternative conformations. atom_sites_alt.id The value of attribute id in category atom_sites_alt must uniquely identify a record in the ATOM_SITES_ALT list. Note that this item need not be a number; it can be any unique identifier. orientation 1 molecule abc 0 atom_sites_alt_ens Data items in the ATOM_SITES_ALT_ENS category record details about the ensemble structure generated from atoms with various alternative conformation IDs. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:atom_sites_alt_ensCategory> <PDBx:atom_sites_alt_ens id="Ensemble 1-A"> <PDBx:details> The inhibitor binds to the enzyme in two, roughly twofold symmetric alternative conformations. This conformational ensemble includes the more populated conformation of the inhibitor (ID=1) and the amino-acid side chains and solvent structure that correlate with this inhibitor conformation. Also included are one set (ID=3) of side chains with alternative conformations when the conformations are not correlated with the inhibitor conformation.</PDBx:details> </PDBx:atom_sites_alt_ens> <PDBx:atom_sites_alt_ens id="Ensemble 1-B"> <PDBx:details> The inhibitor binds to the enzyme in two, roughly twofold symmetric alternative conformations. This conformational ensemble includes the more populated conformation of the inhibitor (ID=1) and the amino-acid side chains and solvent structure that correlate with this inhibitor conformation. Also included are one set (ID=4) of side chains with alternative conformations when the conformations are not correlated with the inhibitor conformation.</PDBx:details> </PDBx:atom_sites_alt_ens> <PDBx:atom_sites_alt_ens id="Ensemble 2-A"> <PDBx:details> The inhibitor binds to the enzyme in two, roughly twofold symmetric alternative conformations. This conformational ensemble includes the less populated conformation of the inhibitor (ID=2) and the amino-acid side chains and solvent structure that correlate with this inhibitor conformation. Also included are one set (ID=3) of side chains with alternative conformations when the conformations are not correlated with the inhibitor conformation.</PDBx:details> </PDBx:atom_sites_alt_ens> <PDBx:atom_sites_alt_ens id="Ensemble 2-B"> <PDBx:details> The inhibitor binds to the enzyme in two, roughly twofold symmetric alternative conformations. This conformational ensemble includes the less populated conformation of the inhibitor (ID=2) and the amino-acid side chains and solvent structure that correlate with this inhibitor conformation. Also included are one set (ID=4) of side chains with alternative conformations when the conformations are not correlated with the inhibitor conformation.</PDBx:details> </PDBx:atom_sites_alt_ens> </PDBx:atom_sites_alt_ensCategory> 0 1 1 atom_sites_alt_ensCategory This property indicates that datablock has a category holder atom_sites_alt_ensCategory. atom_sites_alt_ensCategory This property indicates that atom_sites_alt_ensCategory. has a category atom_sites_alt_ens. atom_sites_alt_ensItem Abstract datatype property for atom_sites_alt_ens items. reference_to_atom_sites_alt_ens cross-reference to atom_sites_alt_ens. referenced_by_atom_sites_alt_ens cross-reference from atom_sites_alt_ens. atom_sites_alt_ens.details A description of special aspects of the ensemble structure generated from atoms with various alternative IDs. atom_sites_alt_ens.id The value of attribute id in category atom_sites_alt_ens must uniquely identify a record in the ATOM_SITES_ALT_ENS list. Note that this item need not be a number; it can be any unique identifier. 0 atom_sites_alt_gen Data items in the ATOM_SITES_ALT_GEN category record details about the interpretation of multiple conformations in the structure. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:atom_sites_alt_genCategory> <PDBx:atom_sites_alt_gen alt_id="1" ens_id="Ensemble 1-A"></PDBx:atom_sites_alt_gen> <PDBx:atom_sites_alt_gen alt_id="2" ens_id="Ensemble 1-A"></PDBx:atom_sites_alt_gen> <PDBx:atom_sites_alt_gen alt_id="1" ens_id="Ensemble 1-B"></PDBx:atom_sites_alt_gen> <PDBx:atom_sites_alt_gen alt_id="4" ens_id="Ensemble 1-B"></PDBx:atom_sites_alt_gen> <PDBx:atom_sites_alt_gen alt_id="2" ens_id="Ensemble 2-A"></PDBx:atom_sites_alt_gen> <PDBx:atom_sites_alt_gen alt_id="3" ens_id="Ensemble 2-A"></PDBx:atom_sites_alt_gen> <PDBx:atom_sites_alt_gen alt_id="2" ens_id="Ensemble 2-B"></PDBx:atom_sites_alt_gen> <PDBx:atom_sites_alt_gen alt_id="4" ens_id="Ensemble 2-B"></PDBx:atom_sites_alt_gen> </PDBx:atom_sites_alt_genCategory> 1 1 atom_sites_alt_genCategory This property indicates that datablock has a category holder atom_sites_alt_genCategory. atom_sites_alt_genCategory This property indicates that atom_sites_alt_genCategory. has a category atom_sites_alt_gen. atom_sites_alt_genItem Abstract datatype property for atom_sites_alt_gen items. reference_to_atom_sites_alt_gen cross-reference to atom_sites_alt_gen. referenced_by_atom_sites_alt_gen cross-reference from atom_sites_alt_gen. atom_sites_alt_gen.alt_id This data item is a pointer to attribute id in category atom_sites_alt in the ATOM_SITES_ALT category. atom_sites_alt_gen.ens_id This data item is a pointer to attribute id in category atom_sites_alt_ens in the ATOM_SITES_ALT_ENS category. 0 atom_sites_footnote Data items in the ATOM_SITES_FOOTNOTE category record detailed comments about an atom site or a group of atom sites. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:atom_sites_footnoteCategory> <PDBx:atom_sites_footnote id="1"> <PDBx:text> The inhibitor binds to the enzyme in two alternative orientations. The two orientations have been assigned alternative IDs *1* and *2*.</PDBx:text> </PDBx:atom_sites_footnote> <PDBx:atom_sites_footnote id="2"> <PDBx:text> Side chains of these residues adopt alternative orientations that correlate with the alternative orientations of the inhibitor. Side chains with alternative ID *1* and occupancy 0.58 correlate with inhibitor orientation *1*. Side chains with alternative ID *2* and occupancy 0.42 correlate with inhibitor orientation *2*.</PDBx:text> </PDBx:atom_sites_footnote> <PDBx:atom_sites_footnote id="3"> <PDBx:text> The positions of these water molecules correlate with the alternative orientations of the inhibitor. Water molecules with alternative ID *1* and occupancy 0.58 correlate with inhibitor orientation *1*. Water molecules with alternative ID *2* and occupancy 0.42 correlate with inhibitor orientation *2*.</PDBx:text> </PDBx:atom_sites_footnote> <PDBx:atom_sites_footnote id="4"> <PDBx:text> Side chains of these residues adopt alternative orientations that do not correlate with the alternative orientation of the inhibitor.</PDBx:text> </PDBx:atom_sites_footnote> <PDBx:atom_sites_footnote id="5"> <PDBx:text> The positions of these water molecules correlate with alternative orientations of amino-acid side chains that do not correlate with alternative orientations of the inhibitor.</PDBx:text> </PDBx:atom_sites_footnote> </PDBx:atom_sites_footnoteCategory> 0 1 1 atom_sites_footnoteCategory This property indicates that datablock has a category holder atom_sites_footnoteCategory. atom_sites_footnoteCategory This property indicates that atom_sites_footnoteCategory. has a category atom_sites_footnote. atom_sites_footnoteItem Abstract datatype property for atom_sites_footnote items. reference_to_atom_sites_footnote cross-reference to atom_sites_footnote. referenced_by_atom_sites_footnote cross-reference from atom_sites_footnote. atom_sites_footnote.text The text of the footnote. Footnotes are used to describe an atom site or a group of atom sites in the ATOM_SITE list. For example, footnotes may be used to indicate atoms for which the electron density is very weak, or atoms for which static disorder has been modelled. atom_sites_footnote.id A code that identifies the footnote. a b 1 2 0 atom_type Data items in the ATOM_TYPE category record details about the properties of the atoms that occupy the atom sites, such as the atomic scattering factors. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:atom_typeCategory> <PDBx:atom_type symbol="C"> <PDBx:oxidation_number>0</PDBx:oxidation_number> <PDBx:scat_Cromer_Mann_a1>2.31000</PDBx:scat_Cromer_Mann_a1> <PDBx:scat_Cromer_Mann_a2>1.58860</PDBx:scat_Cromer_Mann_a2> <PDBx:scat_Cromer_Mann_a3>1.02000</PDBx:scat_Cromer_Mann_a3> <PDBx:scat_Cromer_Mann_a4>0.865000</PDBx:scat_Cromer_Mann_a4> <PDBx:scat_Cromer_Mann_b1>20.8439</PDBx:scat_Cromer_Mann_b1> <PDBx:scat_Cromer_Mann_b2>0.568700</PDBx:scat_Cromer_Mann_b2> <PDBx:scat_Cromer_Mann_b3>10.2075</PDBx:scat_Cromer_Mann_b3> <PDBx:scat_Cromer_Mann_b4>51.6512</PDBx:scat_Cromer_Mann_b4> <PDBx:scat_Cromer_Mann_c>0.21560</PDBx:scat_Cromer_Mann_c> </PDBx:atom_type> <PDBx:atom_type symbol="N"> <PDBx:oxidation_number>0</PDBx:oxidation_number> <PDBx:scat_Cromer_Mann_a1>12.2126</PDBx:scat_Cromer_Mann_a1> <PDBx:scat_Cromer_Mann_a2>3.13220</PDBx:scat_Cromer_Mann_a2> <PDBx:scat_Cromer_Mann_a3>2.01250</PDBx:scat_Cromer_Mann_a3> <PDBx:scat_Cromer_Mann_a4>1.166300</PDBx:scat_Cromer_Mann_a4> <PDBx:scat_Cromer_Mann_b1>0.005700</PDBx:scat_Cromer_Mann_b1> <PDBx:scat_Cromer_Mann_b2>9.893300</PDBx:scat_Cromer_Mann_b2> <PDBx:scat_Cromer_Mann_b3>28.9975</PDBx:scat_Cromer_Mann_b3> <PDBx:scat_Cromer_Mann_b4>0.582600</PDBx:scat_Cromer_Mann_b4> <PDBx:scat_Cromer_Mann_c>-11.529</PDBx:scat_Cromer_Mann_c> </PDBx:atom_type> <PDBx:atom_type symbol="O"> <PDBx:oxidation_number>0</PDBx:oxidation_number> <PDBx:scat_Cromer_Mann_a1>3.04850</PDBx:scat_Cromer_Mann_a1> <PDBx:scat_Cromer_Mann_a2>2.28680</PDBx:scat_Cromer_Mann_a2> <PDBx:scat_Cromer_Mann_a3>1.54630</PDBx:scat_Cromer_Mann_a3> <PDBx:scat_Cromer_Mann_a4>0.867000</PDBx:scat_Cromer_Mann_a4> <PDBx:scat_Cromer_Mann_b1>13.2771</PDBx:scat_Cromer_Mann_b1> <PDBx:scat_Cromer_Mann_b2>5.70110</PDBx:scat_Cromer_Mann_b2> <PDBx:scat_Cromer_Mann_b3>0.323900</PDBx:scat_Cromer_Mann_b3> <PDBx:scat_Cromer_Mann_b4>32.9089</PDBx:scat_Cromer_Mann_b4> <PDBx:scat_Cromer_Mann_c>0.250800</PDBx:scat_Cromer_Mann_c> </PDBx:atom_type> <PDBx:atom_type symbol="S"> <PDBx:oxidation_number>0</PDBx:oxidation_number> <PDBx:scat_Cromer_Mann_a1>6.90530</PDBx:scat_Cromer_Mann_a1> <PDBx:scat_Cromer_Mann_a2>5.20340</PDBx:scat_Cromer_Mann_a2> <PDBx:scat_Cromer_Mann_a3>1.58630</PDBx:scat_Cromer_Mann_a3> <PDBx:scat_Cromer_Mann_a4>1.43790</PDBx:scat_Cromer_Mann_a4> <PDBx:scat_Cromer_Mann_b1>1.46790</PDBx:scat_Cromer_Mann_b1> <PDBx:scat_Cromer_Mann_b2>22.2151</PDBx:scat_Cromer_Mann_b2> <PDBx:scat_Cromer_Mann_b3>56.1720</PDBx:scat_Cromer_Mann_b3> <PDBx:scat_Cromer_Mann_b4>0.253600</PDBx:scat_Cromer_Mann_b4> <PDBx:scat_Cromer_Mann_c>0.866900</PDBx:scat_Cromer_Mann_c> </PDBx:atom_type> <PDBx:atom_type symbol="CL"> <PDBx:oxidation_number>-1</PDBx:oxidation_number> <PDBx:scat_Cromer_Mann_a1>18.2915</PDBx:scat_Cromer_Mann_a1> <PDBx:scat_Cromer_Mann_a2>7.20840</PDBx:scat_Cromer_Mann_a2> <PDBx:scat_Cromer_Mann_a3>6.53370</PDBx:scat_Cromer_Mann_a3> <PDBx:scat_Cromer_Mann_a4>2.33860</PDBx:scat_Cromer_Mann_a4> <PDBx:scat_Cromer_Mann_b1>0.006600</PDBx:scat_Cromer_Mann_b1> <PDBx:scat_Cromer_Mann_b2>1.17170</PDBx:scat_Cromer_Mann_b2> <PDBx:scat_Cromer_Mann_b3>19.5424</PDBx:scat_Cromer_Mann_b3> <PDBx:scat_Cromer_Mann_b4>60.4486</PDBx:scat_Cromer_Mann_b4> <PDBx:scat_Cromer_Mann_c>-16.378</PDBx:scat_Cromer_Mann_c> </PDBx:atom_type> </PDBx:atom_typeCategory> Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. <PDBx:atom_typeCategory> <PDBx:atom_type symbol="C"> <PDBx:number_in_cell>72</PDBx:number_in_cell> <PDBx:oxidation_number>0</PDBx:oxidation_number> <PDBx:scat_dispersion_imag>.009</PDBx:scat_dispersion_imag> <PDBx:scat_dispersion_real>.017</PDBx:scat_dispersion_real> <PDBx:scat_source>International_Tables_Vol_IV_Table_2.2B</PDBx:scat_source> </PDBx:atom_type> <PDBx:atom_type symbol="H"> <PDBx:number_in_cell>100</PDBx:number_in_cell> <PDBx:oxidation_number>0</PDBx:oxidation_number> <PDBx:scat_dispersion_imag>0</PDBx:scat_dispersion_imag> <PDBx:scat_dispersion_real>0</PDBx:scat_dispersion_real> <PDBx:scat_source>International_Tables_Vol_IV_Table_2.2B</PDBx:scat_source> </PDBx:atom_type> <PDBx:atom_type symbol="O"> <PDBx:number_in_cell>12</PDBx:number_in_cell> <PDBx:oxidation_number>0</PDBx:oxidation_number> <PDBx:scat_dispersion_imag>.032</PDBx:scat_dispersion_imag> <PDBx:scat_dispersion_real>.047</PDBx:scat_dispersion_real> <PDBx:scat_source>International_Tables_Vol_IV_Table_2.2B</PDBx:scat_source> </PDBx:atom_type> <PDBx:atom_type symbol="N"> <PDBx:number_in_cell>4</PDBx:number_in_cell> <PDBx:oxidation_number>0</PDBx:oxidation_number> <PDBx:scat_dispersion_imag>.018</PDBx:scat_dispersion_imag> <PDBx:scat_dispersion_real>.029</PDBx:scat_dispersion_real> <PDBx:scat_source>International_Tables_Vol_IV_Table_2.2B</PDBx:scat_source> </PDBx:atom_type> </PDBx:atom_typeCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 atom_typeCategory This property indicates that datablock has a category holder atom_typeCategory. atom_typeCategory This property indicates that atom_typeCategory. has a category atom_type. atom_typeItem Abstract datatype property for atom_type items. reference_to_atom_type cross-reference to atom_type. referenced_by_atom_type cross-reference from atom_type. atom_type.analytical_mass_percent Mass percentage of this atom type derived from chemical analysis. atom_type.description A description of the atom(s) designated by this atom type. In most cases, this is the element name and oxidation state of a single atom species. For disordered or nonstoichiometric structures it will describe a combination of atom species. deuterium 0.34Fe+0.66Ni atom_type.number_in_cell Total number of atoms of this atom type in the unit cell. atom_type.oxidation_number Formal oxidation state of this atom type in the structure. atom_type.pdbx_N_electrons Number of electrons in atom used in scattering factor atom_type.pdbx_scat_Cromer_Mann_a5 Scattering-factor coefficient a5, used to calculate electron elastic atomic scattering factors for the defined atom type. Electron Elastic Scattering Factors Ref: International Tables for X-ray Crystallography (2006). Vol. C, Table 4.3.2.2, pp. 282-283. Cromer_Mann equation Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5. atom_type.pdbx_scat_Cromer_Mann_a6 Scattering-factor coefficient a6, used to calculate electron elastic atomic scattering factors for the defined atom type. Electron Elastic Scattering Factors Ref: International Tables for X-ray Crystallography (2006). Vol. C, Table 4.3.2.2, pp. 282-283. Cromer_Mann equation Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5. atom_type.pdbx_scat_Cromer_Mann_b5 Scattering-factor coefficient b5, used to calculate electron elastic atomic scattering factors for the defined atom type. Electron Elastic Scattering Factors Ref: International Tables for X-ray Crystallography (2006). Vol. C, Table 4.3.2.2, pp. 282-283. Cromer_Mann equation Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5. atom_type.pdbx_scat_Cromer_Mann_b6 Scattering-factor coefficient b6, used to calculate electron elastic atomic scattering factors for the defined atom type. Electron Elastic Scattering Factors Ref: International Tables for X-ray Crystallography (2006). Vol. C, Table 4.3.2.2, pp. 282-283. Cromer_Mann equation Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5. atom_type.pdbx_scat_Z Atomic number of atom in scattering amplitude. atom_type.radius_bond The effective intramolecular bonding radius in angstroms of this atom type. atom_type.radius_contact The effective intermolecular bonding radius in angstroms of this atom type. atom_type.scat_Cromer_Mann_a1 The Cromer-Mann scattering-factor coefficient a1 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5. atom_type.scat_Cromer_Mann_a2 The Cromer-Mann scattering-factor coefficient a2 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5. atom_type.scat_Cromer_Mann_a3 The Cromer-Mann scattering-factor coefficient a3 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5. atom_type.scat_Cromer_Mann_a4 The Cromer-Mann scattering-factor coefficient a4 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5. atom_type.scat_Cromer_Mann_b1 The Cromer-Mann scattering-factor coefficient b1 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5. atom_type.scat_Cromer_Mann_b2 The Cromer-Mann scattering-factor coefficient b2 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5. atom_type.scat_Cromer_Mann_b3 The Cromer-Mann scattering-factor coefficient b3 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5. atom_type.scat_Cromer_Mann_b4 The Cromer-Mann scattering-factor coefficient b4 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5. atom_type.scat_Cromer_Mann_c The Cromer-Mann scattering-factor coefficient c used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5. atom_type.scat_dispersion_imag The imaginary component of the anomalous-dispersion scattering factor, f'', in electrons for this atom type and the radiation identified by attribute id in category diffrn_radiation_wavelength. atom_type.scat_dispersion_real The real component of the anomalous-dispersion scattering factor, f', in electrons for this atom type and the radiation identified by attribute id in category diffrn_radiation_wavelength. atom_type.scat_dispersion_source Reference to the source of the real and imaginary dispersion corrections for scattering factors used for this atom type. International Tables Vol. IV Table 2.3.1 atom_type.scat_length_neutron The bound coherent scattering length in femtometres for the atom type at the isotopic composition used for the diffraction experiment. atom_type.scat_source Reference to the source of the scattering factors or scattering lengths used for this atom type. International Tables Vol. IV Table 2.4.6B atom_type.scat_versus_stol_list A table of scattering factors as a function of sin theta over lambda. This table should be well commented to indicate the items present. Regularly formatted lists are strongly recommended. atom_type.symbol The code used to identify the atom species (singular or plural) representing this atom type. Normally this code is the element symbol. The code may be composed of any character except an underscore with the additional proviso that digits designate an oxidation state and must be followed by a + or - character. C Cu2+ H(SDS) dummy FeNi 0 audit Data items in the AUDIT category record details about the creation and subsequent updating of the data block. Note that these items apply only to the creation and updating of the data block, and should not be confused with the data items in the JOURNAL category that record different stages in the publication of the material in the data block. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:auditCategory> <PDBx:audit revision_id="1"> <PDBx:creation_date>1992-12-08</PDBx:creation_date> <PDBx:creation_method> Created by hand from PDB entry 5HVP, from the J. Biol. Chem. paper describing this structure and from laboratory records</PDBx:creation_method> <PDBx:update_record> 1992-12-09 adjusted to reflect comments from B. McKeever 1992-12-10 adjusted to reflect comments from H. Berman 1992-12-12 adjusted to reflect comments from K. Watenpaugh</PDBx:update_record> </PDBx:audit> </PDBx:auditCategory> Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. <PDBx:auditCategory> <PDBx:audit revision_id="2"> <PDBx:creation_date>1991-03-20</PDBx:creation_date> <PDBx:creation_method>from_xtal_archive_file_using_CIFIO</PDBx:creation_method> <PDBx:update_record> 1991-04-09 text and data added by Tony Willis. 1991-04-15 rec&apos;d by co-editor as manuscript HL0007. 1991-04-17 adjustments based on first referee report. 1991-04-18 adjustments based on second referee report.</PDBx:update_record> </PDBx:audit> </PDBx:auditCategory> 0 1 0 1 0 1 1 auditCategory This property indicates that datablock has a category holder auditCategory. auditCategory This property indicates that auditCategory. has a category audit. auditItem Abstract datatype property for audit items. reference_to_audit cross-reference to audit. referenced_by_audit cross-reference from audit. audit.creation_date A date that the data block was created. The date format is yyyy-mm-dd. 1990-07-12 audit.creation_method A description of how data were entered into the data block. spawned by the program QBEE audit.update_record A record of any changes to the data block. The update format is a date (yyyy-mm-dd) followed by a description of the changes. The latest update entry is added to the bottom of this record. 1990-07-15 Updated by the Co-editor audit.revision_id The value of attribute revision_id in category audit must uniquely identify a record in the AUDIT list. rev1 0 audit_author Data items in the AUDIT_AUTHOR category record details about the author(s) of the data block. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:audit_authorCategory> <PDBx:audit_author pdbx_ordinal="1"> <PDBx:address> Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA</PDBx:address> <PDBx:name>Fitzgerald, Paula M.D.</PDBx:name> </PDBx:audit_author> <PDBx:audit_author pdbx_ordinal="2"> <PDBx:address> Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA</PDBx:address> <PDBx:name>McKeever, Brian M.</PDBx:name> </PDBx:audit_author> <PDBx:audit_author pdbx_ordinal="3"> <PDBx:address> Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA</PDBx:address> <PDBx:name>Van Middlesworth, J.F.</PDBx:name> </PDBx:audit_author> <PDBx:audit_author pdbx_ordinal="4"> <PDBx:address> Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA</PDBx:address> <PDBx:name>Springer, James P.</PDBx:name> </PDBx:audit_author> </PDBx:audit_authorCategory> 0 1 0 1 1 1 1 audit_authorCategory This property indicates that datablock has a category holder audit_authorCategory. audit_authorCategory This property indicates that audit_authorCategory. has a category audit_author. audit_authorItem Abstract datatype property for audit_author items. reference_to_audit_author cross-reference to audit_author. referenced_by_audit_author cross-reference from audit_author. audit_author.address The address of an author of this data block. If there are multiple authors, attribute address in category audit_author is looped with attribute name in category audit_author. Department Institute Street City and postcode COUNTRY audit_author.identifier_ORCID The Open Researcher and Contributor ID (ORCID). 0000-0002-6681-547X audit_author.name The name of an author of this data block. If there are multiple authors, _audit_author.name is looped with _audit_author.address. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s). Bleary, Percival R. O'Neil, F.K. Van den Bossche, G. Yang, D.-L. Simonov, Yu.A audit_author.pdbx_ordinal This data item defines the order of the author's name in the list of audit authors. 1 2 3 0 audit_conform Data items in the AUDIT_CONFORM category describe the dictionary versions against which the data names appearing in the current data block are conformant. Example 1 - any file conforming to the current CIF core dictionary. <PDBx:audit_conformCategory> <PDBx:audit_conform dict_name="cif_core.dic" dict_version="2.3.1"> <PDBx:dict_location>ftp://ftp.iucr.org/pub/cif_core.2.3.1.dic</PDBx:dict_location> </PDBx:audit_conform> </PDBx:audit_conformCategory> 0 1 1 1 audit_conformCategory This property indicates that datablock has a category holder audit_conformCategory. audit_conformCategory This property indicates that audit_conformCategory. has a category audit_conform. audit_conformItem Abstract datatype property for audit_conform items. reference_to_audit_conform cross-reference to audit_conform. referenced_by_audit_conform cross-reference from audit_conform. audit_conform.dict_location A file name or uniform resource locator (URL) for the dictionary to which the current data block conforms. audit_conform.dict_name The string identifying the highest-level dictionary defining data names used in this file. audit_conform.dict_version The version number of the dictionary to which the current data block conforms. 0 audit_contact_author Data items in the AUDIT_CONTACT_AUTHOR category record details about the name and address of the author to be contacted concerning the content of this data block. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:audit_contact_authorCategory> <PDBx:audit_contact_author name="Fitzgerald, Paula M.D."> <PDBx:address> Department of Biophysical Chemistry Merck Research Laboratories PO Box 2000, Ry80M203 Rahway, New Jersey 07065 USA</PDBx:address> <PDBx:email>paula_fitzgerald@merck.com</PDBx:email> <PDBx:fax>1(908)5946645</PDBx:fax> <PDBx:phone>1(908)5945510</PDBx:phone> </PDBx:audit_contact_author> </PDBx:audit_contact_authorCategory> 0 1 0 1 0 1 0 1 1 audit_contact_authorCategory This property indicates that datablock has a category holder audit_contact_authorCategory. audit_contact_authorCategory This property indicates that audit_contact_authorCategory. has a category audit_contact_author. audit_contact_authorItem Abstract datatype property for audit_contact_author items. reference_to_audit_contact_author cross-reference to audit_contact_author. referenced_by_audit_contact_author cross-reference from audit_contact_author. audit_contact_author.address The mailing address of the author of the data block to whom correspondence should be addressed. Department Institute Street City and postcode COUNTRY audit_contact_author.email The electronic mail address of the author of the data block to whom correspondence should be addressed, in a form recognizable to international networks. The format of e-mail addresses is given in Section 3.4, Address Specification, of Internet Message Format, RFC 2822, P. Resnick (Editor), Network Standards Group, April 2001. name@host.domain.country bm@iucr.org audit_contact_author.fax The facsimile telephone number of the author of the data block to whom correspondence should be addressed. The recommended style starts with the international dialing prefix, followed by the area code in parentheses, followed by the local number with no spaces. 12(34)9477334 12()349477334 audit_contact_author.phone The telephone number of the author of the data block to whom correspondence should be addressed. The recommended style starts with the international dialing prefix, followed by the area code in parentheses, followed by the local number and any extension number prefixed by 'x', with no spaces. 12(34)9477330 12()349477330 12(34)9477330x5543 audit_contact_author.name The name of the author of the data block to whom correspondence should be addressed. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s). Bleary, Percival R. O'Neil, F.K. Van den Bossche, G. Yang, D.-L. Simonov, Yu.A 0 audit_link Data items in the AUDIT_LINK category record details about the relationships between data blocks in the current CIF. Example 1 - multiple structure paper, as illustrated in A Guide to CIF for Authors (1995). IUCr: Chester. <PDBx:audit_linkCategory> <PDBx:audit_link block_code="morA_pub" block_description="discursive text of paper with two structures"></PDBx:audit_link> <PDBx:audit_link block_code="morA_(1)" block_description="structure 1 of 2"></PDBx:audit_link> <PDBx:audit_link block_code="morA_(2)" block_description="structure 2 of 2"></PDBx:audit_link> </PDBx:audit_linkCategory> Example 2 - example file for the one-dimensional incommensurately modulated structure of K~2~SeO~4~. <PDBx:audit_linkCategory> <PDBx:audit_link block_code="KSE_PUB" block_description="publication details"></PDBx:audit_link> <PDBx:audit_link block_code="KSE_COM" block_description="experimental data common to ref./mod. structures"></PDBx:audit_link> <PDBx:audit_link block_code="KSE_REF" block_description="reference structure"></PDBx:audit_link> <PDBx:audit_link block_code="KSE_MOD" block_description="modulated structure"></PDBx:audit_link> </PDBx:audit_linkCategory> 1 1 audit_linkCategory This property indicates that datablock has a category holder audit_linkCategory. audit_linkCategory This property indicates that audit_linkCategory. has a category audit_link. audit_linkItem Abstract datatype property for audit_link items. reference_to_audit_link cross-reference to audit_link. referenced_by_audit_link cross-reference from audit_link. audit_link.block_code The value of attribute code in category audit_block associated with a data block in the current file related to the current data block. The special value '.' may be used to refer to the current data block for completeness. audit_link.block_description A textual description of the relationship of the referenced data block to the current one. 0 cell Data items in the CELL category record details about the crystallographic cell parameters. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:cellCategory> <PDBx:cell entry_id="5HVP"> <PDBx:angle_alpha>90.00</PDBx:angle_alpha> <PDBx:angle_beta>90.00</PDBx:angle_beta> <PDBx:angle_gamma>90.00</PDBx:angle_gamma> <PDBx:details> The cell parameters were refined every twenty frames during data integration. The cell lengths given are the mean of 55 such refinements; the esds given are the root mean square deviations of these 55 observations from that mean.</PDBx:details> <PDBx:length_a>58.39</PDBx:length_a> <PDBx:length_a_esd>0.05</PDBx:length_a_esd> <PDBx:length_b>86.70</PDBx:length_b> <PDBx:length_b_esd>0.12</PDBx:length_b_esd> <PDBx:length_c>46.27</PDBx:length_c> <PDBx:length_c_esd>0.06</PDBx:length_c_esd> <PDBx:volume>234237</PDBx:volume> </PDBx:cell> </PDBx:cellCategory> Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. <PDBx:cellCategory> <PDBx:cell entry_id="1TOZ"> <PDBx:angle_alpha>90.0</PDBx:angle_alpha> <PDBx:angle_beta>90.0</PDBx:angle_beta> <PDBx:angle_gamma>90.0</PDBx:angle_gamma> <PDBx:length_a>5.959</PDBx:length_a> <PDBx:length_a_esd>0.001</PDBx:length_a_esd> <PDBx:length_b>14.956</PDBx:length_b> <PDBx:length_b_esd>0.001</PDBx:length_b_esd> <PDBx:length_c>19.737</PDBx:length_c> <PDBx:length_c_esd>0.003</PDBx:length_c_esd> <PDBx:volume>1759.0</PDBx:volume> <PDBx:volume_esd>0.3</PDBx:volume_esd> </PDBx:cell> </PDBx:cellCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 cellCategory This property indicates that datablock has a category holder cellCategory. cellCategory This property indicates that cellCategory. has a category cell. cellItem Abstract datatype property for cell items. reference_to_cell cross-reference to cell. referenced_by_cell cross-reference from cell. cell.Z_PDB The number of the polymeric chains in a unit cell. In the case of heteropolymers, Z is the number of occurrences of the most populous chain. This data item is provided for compatibility with the original Protein Data Bank format, and only for that purpose. cell.angle_alpha Unit-cell angle alpha of the reported structure in degrees. cell.angle_alpha_esd The standard uncertainty (estimated standard deviation) of attribute angle_alpha in category cell. cell.angle_beta Unit-cell angle beta of the reported structure in degrees. cell.angle_beta_esd The standard uncertainty (estimated standard deviation) of attribute angle_beta in category cell. cell.angle_gamma Unit-cell angle gamma of the reported structure in degrees. cell.angle_gamma_esd The standard uncertainty (estimated standard deviation) of attribute angle_gamma in category cell. cell.details A description of special aspects of the cell choice, noting possible alternative settings. pseudo-orthorhombic standard setting from 45 deg rotation around c cell.formula_units_Z The number of the formula units in the unit cell as specified by _chemical_formula.structural, _chemical_formula.moiety or attribute sum in category chemical_formula. cell.length_a Unit-cell length a corresponding to the structure reported in angstroms. cell.length_a_esd The standard uncertainty (estimated standard deviation) of attribute length_a in category cell. cell.length_b Unit-cell length b corresponding to the structure reported in angstroms. cell.length_b_esd The standard uncertainty (estimated standard deviation) of attribute length_b in category cell. cell.length_c Unit-cell length c corresponding to the structure reported in angstroms. cell.length_c_esd The standard uncertainty (estimated standard deviation) of attribute length_c in category cell. single crystal window scan varying propagated population refined How the estimated standard deviation was determined. cell.pdbx_unique_axis To further identify unique axis if necessary. E.g., P 21 with an unique C axis will have 'C' in this field. cell.reciprocal_angle_alpha The angle (recip-alpha) defining the reciprocal cell in degrees. (recip-alpha), (recip-alpha) and (recip-alpha) related to the angles in the real cell by: cos(recip-alpha) = [cos(beta)*cos(gamma) - cos(alpha)]/[sin(beta)*sin(gamma)] cos(recip-beta) = [cos(gamma)*cos(alpha) - cos(beta)]/[sin(gamma)*sin(alpha)] cos(recip-gamma) = [cos(alpha)*cos(beta) - cos(gamma)]/[sin(alpha)*sin(beta)] Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc. cell.reciprocal_angle_alpha_esd The estimated standard deviation of attribute reciprocal_angle_alpha in category cell. cell.reciprocal_angle_beta The angle (recip-beta) defining the reciprocal cell in degrees. (recip-alpha), (recip-alpha) and (recip-alpha) related to the angles in the real cell by: cos(recip-alpha) = [cos(beta)*cos(gamma) - cos(alpha)]/[sin(beta)*sin(gamma)] cos(recip-beta) = [cos(gamma)*cos(alpha) - cos(beta)]/[sin(gamma)*sin(alpha)] cos(recip-gamma) = [cos(alpha)*cos(beta) - cos(gamma)]/[sin(alpha)*sin(beta)] Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc. cell.reciprocal_angle_beta_esd The estimated standard deviation of attribute reciprocal_angle_beta in category cell. cell.reciprocal_angle_gamma The angle (recip-gamma) defining the reciprocal cell in degrees. (recip-alpha), (recip-alpha) and (recip-alpha) related to the angles in the real cell by: cos(recip-alpha) = [cos(beta)*cos(gamma) - cos(alpha)]/[sin(beta)*sin(gamma)] cos(recip-beta) = [cos(gamma)*cos(alpha) - cos(beta)]/[sin(gamma)*sin(alpha)] cos(recip-gamma) = [cos(alpha)*cos(beta) - cos(gamma)]/[sin(alpha)*sin(beta)] Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc. cell.reciprocal_angle_gamma_esd The estimated standard deviation of attribute reciprocal_angle_gamma in category cell. cell.reciprocal_length_a The reciprocal cell length (recip-a) in inverse angstroms. (recip-a), (recip-b) and (recip-c) are related to the real cell by the following equation: recip-a = b*c*sin(alpha)/V recip-b = c*a*sin(beta)/V recip-c = a*b*sin(gamma)/V where V is the cell volume. Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc. cell.reciprocal_length_a_esd The estimated standard deviation of attribute reciprocal_length_a in category cell. cell.reciprocal_length_b The reciprocal cell length (recip-b) in inverse angstroms. (recip-a), (recip-b) and (recip-c) are related to the real cell by the following equation: recip-a = b*c*sin(alpha)/V recip-b = c*a*sin(beta)/V recip-c = a*b*sin(gamma)/V where V is the cell volume. Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc. cell.reciprocal_length_b_esd The estimated standard deviation of attribute reciprocal_length_b in category cell. cell.reciprocal_length_c The reciprocal cell length (recip-c) in inverse angstroms. (recip-a), (recip-b) and (recip-c) are related to the real cell by the following equation: recip-a = b*c*sin(alpha)/V recip-b = c*a*sin(beta)/V recip-c = a*b*sin(gamma)/V where V is the cell volume. Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc. cell.reciprocal_length_c_esd The estimated standard deviation of attribute reciprocal_length_c in category cell. cell.volume Cell volume V in angstroms cubed. V = a b c (1 - cos^2^~alpha~ - cos^2^~beta~ - cos^2^~gamma~ + 2 cos~alpha~ cos~beta~ cos~gamma~)^1/2^ a = attribute length_a in category cell b = attribute length_b in category cell c = attribute length_c in category cell alpha = attribute angle_alpha in category cell beta = attribute angle_beta in category cell gamma = attribute angle_gamma in category cell cell.volume_esd The standard uncertainty (estimated standard deviation) of attribute volume in category cell. cell.entry_id This data item is a pointer to attribute id in category entry in the ENTRY category. 0 cell_measurement Data items in the CELL_MEASUREMENT category record details about the measurement of the crystallographic cell parameters. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:cell_measurementCategory> <PDBx:cell_measurement entry_id="5HVP"> <PDBx:temp>293</PDBx:temp> <PDBx:temp_esd>3</PDBx:temp_esd> <PDBx:theta_max>31</PDBx:theta_max> <PDBx:theta_min>11</PDBx:theta_min> <PDBx:wavelength>1.54</PDBx:wavelength> </PDBx:cell_measurement> </PDBx:cell_measurementCategory> Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. <PDBx:cell_measurementCategory> <PDBx:cell_measurement entry_id="1TOZ"> <PDBx:reflns_used>25</PDBx:reflns_used> <PDBx:temp>293</PDBx:temp> <PDBx:theta_max>31</PDBx:theta_max> <PDBx:theta_min>25</PDBx:theta_min> </PDBx:cell_measurement> </PDBx:cell_measurementCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 cell_measurementCategory This property indicates that datablock has a category holder cell_measurementCategory. cell_measurementCategory This property indicates that cell_measurementCategory. has a category cell_measurement. cell_measurementItem Abstract datatype property for cell_measurement items. reference_to_cell_measurement cross-reference to cell_measurement. referenced_by_cell_measurement cross-reference from cell_measurement. cell_measurement.pressure The pressure in kilopascals at which the unit-cell parameters were measured (not the pressure at which the sample was synthesized). cell_measurement.pressure_esd The standard uncertainty (estimated standard deviation) of attribute pressure in category cell_measurement. cell_measurement.radiation Description of the radiation used to measure the unit-cell data. See also attribute wavelength in category cell_measurement. neutron Cu K\a synchrotron cell_measurement.reflns_used The total number of reflections used to determine the unit cell. These reflections may be specified as CELL_MEASUREMENT_REFLN data items. cell_measurement.temp The temperature in kelvins at which the unit-cell parameters were measured (not the temperature of synthesis). cell_measurement.temp_esd The standard uncertainty (estimated standard deviation) of attribute temp in category cell_measurement. cell_measurement.theta_max The maximum theta angle of reflections used to measure the unit cell in degrees. cell_measurement.theta_min The minimum theta angle of reflections used to measure the unit cell in degrees. cell_measurement.wavelength The wavelength in angstroms of the radiation used to measure the unit cell. If this is not specified, the wavelength is assumed to be that specified in the category DIFFRN_RADIATION_WAVELENGTH. cell_measurement.entry_id This data item is a pointer to attribute id in category entry in the ENTRY category. 0 cell_measurement_refln Data items in the CELL_MEASUREMENT_REFLN category record details about the reflections used to determine the crystallographic cell parameters. The CELL_MEASUREMENT_REFLN data items would in general be used only for diffractometer data. Example 1 - extracted from the CAD-4 listing of Rb~2~S~2~O~6~ at room temperature (unpublished). <PDBx:cell_measurement_reflnCategory> <PDBx:cell_measurement_refln index_h="-2" index_k="4" index_l="1"> <PDBx:theta>8.67</PDBx:theta> </PDBx:cell_measurement_refln> <PDBx:cell_measurement_refln index_h="0" index_k="3" index_l="2"> <PDBx:theta>9.45</PDBx:theta> </PDBx:cell_measurement_refln> <PDBx:cell_measurement_refln index_h="3" index_k="0" index_l="2"> <PDBx:theta>9.46</PDBx:theta> </PDBx:cell_measurement_refln> <PDBx:cell_measurement_refln index_h="-3" index_k="4" index_l="1"> <PDBx:theta>8.93</PDBx:theta> </PDBx:cell_measurement_refln> <PDBx:cell_measurement_refln index_h="-2" index_k="1" index_l="-2"> <PDBx:theta>7.53</PDBx:theta> </PDBx:cell_measurement_refln> <PDBx:cell_measurement_refln index_h="10" index_k="0" index_l="0"> <PDBx:theta>23.77</PDBx:theta> </PDBx:cell_measurement_refln> <PDBx:cell_measurement_refln index_h="0" index_k="10" index_l="0"> <PDBx:theta>23.78</PDBx:theta> </PDBx:cell_measurement_refln> <PDBx:cell_measurement_refln index_h="-5" index_k="4" index_l="1"> <PDBx:theta>11.14</PDBx:theta> </PDBx:cell_measurement_refln> </PDBx:cell_measurement_reflnCategory> 0 1 1 1 1 cell_measurement_reflnCategory This property indicates that datablock has a category holder cell_measurement_reflnCategory. cell_measurement_reflnCategory This property indicates that cell_measurement_reflnCategory. has a category cell_measurement_refln. cell_measurement_reflnItem Abstract datatype property for cell_measurement_refln items. reference_to_cell_measurement_refln cross-reference to cell_measurement_refln. referenced_by_cell_measurement_refln cross-reference from cell_measurement_refln. cell_measurement_refln.theta Theta angle for a reflection used for measurement of the unit cell in degrees. cell_measurement_refln.index_h Miller index h of a reflection used for measurement of the unit cell. cell_measurement_refln.index_k Miller index k of a reflection used for measurement of the unit cell. cell_measurement_refln.index_l Miller index l of a reflection used for measurement of the unit cell. 0 chem_comp Data items in the CHEM_COMP category give details about each of the chemical components from which the relevant chemical structures can be constructed, such as name, mass or charge. The related categories CHEM_COMP_ATOM, CHEM_COMP_BOND, CHEM_COMP_ANGLE etc. describe the detailed geometry of these chemical components. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:chem_compCategory> <PDBx:chem_comp id="phe"> <PDBx:model_source>1987 Protin/Prolsq Ideals file</PDBx:model_source> <PDBx:name>phenylalanine</PDBx:name> </PDBx:chem_comp> <PDBx:chem_comp id="val"> <PDBx:model_source>1987 Protin/Prolsq Ideals file</PDBx:model_source> <PDBx:name>alanine</PDBx:name> </PDBx:chem_comp> </PDBx:chem_compCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 chem_compCategory This property indicates that datablock has a category holder chem_compCategory. chem_compCategory This property indicates that chem_compCategory. has a category chem_comp. chem_compItem Abstract datatype property for chem_comp items. reference_to_chem_comp cross-reference to chem_comp. referenced_by_chem_comp cross-reference from chem_comp. chem_comp.formula The formula for the chemical component. Formulae are written according to the following rules: (1) Only recognized element symbols may be used. (2) Each element symbol is followed by a 'count' number. A count of '1' may be omitted. (3) A space or parenthesis must separate each cluster of (element symbol + count), but in general parentheses are not used. (4) The order of elements depends on whether carbon is present or not. If carbon is present, the order should be: C, then H, then the other elements in alphabetical order of their symbol. If carbon is not present, the elements are listed purely in alphabetic order of their symbol. This is the 'Hill' system used by Chemical Abstracts. C18 H19 N7 O8 S chem_comp.formula_weight Formula mass in daltons of the chemical component. chem_comp.model_details A description of special aspects of the generation of the coordinates for the model of the component. geometry idealized but not minimized chem_comp.model_erf A pointer to an external reference file from which the atomic description of the component is taken. chem_comp.model_source The source of the coordinates for the model of the component. CSD entry ABCDEF built using Quanta/Charmm chem_comp.mon_nstd_class A description of the class of a nonstandard monomer if the nonstandard monomer represents a modification of a standard monomer. iodinated base phosphorylated amino acid brominated base modified amino acid glycosylated amino acid chem_comp.mon_nstd_details A description of special details of a nonstandard monomer. no n yes y 'yes' indicates that this is a 'standard' monomer, 'no' indicates that it is 'nonstandard'. Nonstandard monomers should be described in more detail using the _chem_comp.mon_nstd_parent, _chem_comp.mon_nstd_class and attribute mon_nstd_details in category chem_comp data items. chem_comp.mon_nstd_parent The name of the parent monomer of the nonstandard monomer, if the nonstandard monomer represents a modification of a standard monomer. tyrosine cytosine chem_comp.mon_nstd_parent_comp_id The identifier for the parent component of the nonstandard component. May be be a comma separated list if this component is derived from multiple components. Items in this indirectly point to attribute id in category chem_comp in the CHEM_COMP category. chem_comp.name The full name of the component. alanine valine adenine cytosine chem_comp.number_atoms_all The total number of atoms in the component. chem_comp.number_atoms_nh The number of non-hydrogen atoms in the component. chem_comp.one_letter_code For standard polymer components, the one-letter code for the component. For non-standard polymer components, the one-letter code for parent component if this exists; otherwise, the one-letter code should be given as 'X'. Components that derived from multiple parents components are described by a sequence of one-letter-codes. alanine or adenine A ambiguous asparagine/aspartic acid B arginine R asparagine N aspartic acid D cysteine or cystine or cytosine C glutamine Q glutamic acid E ambiguous glutamine/glutamic acid Z glycine or guanine G histidine H isoleucine I leucine L lysine K methionine M phenylalanine F proline P serine S threonine or thymine T tryptophan W tyrosine Y valine V uracil U water O other X chem_comp.pdbx_ambiguous_flag A preliminary classification used by PDB to indicate that the chemistry of this component while described as clearly as possible is still ambiguous. Software tools may not be able to process this component definition. chem_comp.pdbx_casnum Chemical Abstract Service identifier. chem_comp.pdbx_class_1 Internal classifier used to organize ligand dictionary (broad chemical class). HETEROCYCLIC AROMATIC COMPOUNDS chem_comp.pdbx_class_2 Internal classifier used to organize ligand dictionary (notable chemical features). COMPOUNDS WITH THIAZOLIDINE solvent organic ligand inorganic ligand organometalic ligand metal cation A type classification of this chemical component. chem_comp.pdbx_component_no A serial number used by PDB in the FORMUL record. 3 chem_comp.pdbx_formal_charge The net integer charge assigned to this component. This is the formal charge assignment normally found in chemical diagrams. chem_comp.pdbx_ideal_coordinates_details This data item identifies the source of the ideal coordinates in the component definition. Y N This data item identifies if ideal coordinates are missing in this definition. chem_comp.pdbx_initial_date Date component was added to database. chem_comp.pdbx_model_coordinates_db_code This data item identifies the PDB database code from which the heavy atom model coordinates were obtained. chem_comp.pdbx_model_coordinates_details This data item provides additional details about the model coordinates in the component definition. Y N This data item identifies if model coordinates are missing in this definition. chem_comp.pdbx_modification_details For nonstandard components a text description of modification of the parent component. ATP chem_comp.pdbx_modified_date Date component was last modified. chem_comp.pdbx_nscnum NSC identifier for component. chem_comp.pdbx_number_subcomponents The number of subcomponents represented in this component. Y N A flag to indicate if the CCD can be used to represent a protein modification. Y PDBE EBI PDBJ PDBC RCSB This data item identifies the deposition site that processed this chemical component defintion. REL HOLD HPUB OBS DEL REF_ONLY This data item holds the current release status for the component. chem_comp.pdbx_replaced_by Identifies the attribute id in category chem_comp of the component that has replaced this component. q11 tvx chem_comp.pdbx_replaces Identifies the attribute id's in category chem_comp of the components which have been replaced by this component. Multiple id codes should be separated by commas. q11 tvx,atv chem_comp.pdbx_reserved_name Previous chemical name used for this component if a name correction has been made. chem_comp.pdbx_smiles SMILES code for component. chem_comp.pdbx_status Release status of component chem_comp.pdbx_subcomponent_list The list of subcomponents contained in this component. TSM DPH HIS CHF EMR chem_comp.pdbx_synonyms Synonym list for the component. ATP chem_comp.pdbx_type A preliminary classification used by PDB. chem_comp.pdbx_type_modified Modification flag. chem_comp.three_letter_code For standard polymer components, the common three-letter code for the component. Non-standard polymer components and non-polymer components are also assigned three-letter-codes. For ambiguous polymer components three-letter code should be given as 'UNK'. Ambiguous ions are assigned the code 'UNX'. Ambiguous non-polymer components are assigned the code 'UNL'. alanine ALA arginine ARG asparagine ASN aspartic acid ASP ambiguous asparagine/aspartic acid ASX cysteine CYS glutamine GLN glutamic acid GLU glycine GLY ambiguous glutamine/glutamic acid GLX histidine HIS isoleucine ILE leucine LEU lysine LYS methionine MET phenylalanine PHE proline PRO serine SER threonine THR tryptophan TRP tyrosine TYR valine VAL 1-methyladenosine 1MA 5-methylcytosine 5MC 2(prime)-O-methylcytodine OMC 1-methylguanosine 1MG N(2)-methylguanosine 2MG N(2)-dimethylguanosine M2G 7-methylguanosine 7MG 2(prime)-O-methylguanosine 0MG dihydrouridine H2U ribosylthymidine 5MU pseudouridine PSU acetic acid ACE formic acid FOR water HOH other UNK D-peptide linking L-peptide linking D-peptide NH3 amino terminus L-peptide NH3 amino terminus D-peptide COOH carboxy terminus L-peptide COOH carboxy terminus DNA linking RNA linking L-RNA linking L-DNA linking DNA OH 5 prime terminus RNA OH 5 prime terminus DNA OH 3 prime terminus RNA OH 3 prime terminus D-saccharide, beta linking D-saccharide, alpha linking L-saccharide, beta linking L-saccharide, alpha linking L-saccharide D-saccharide saccharide non-polymer peptide linking peptide-like L-gamma-peptide, C-delta linking D-gamma-peptide, C-delta linking L-beta-peptide, C-gamma linking D-beta-peptide, C-gamma linking other For standard polymer components, the type of the monomer. Note that monomers that will form polymers are of three types: linking monomers, monomers with some type of N-terminal (or 5') cap and monomers with some type of C-terminal (or 3') cap. chem_comp.id The value of attribute id in category chem_comp must uniquely identify each item in the CHEM_COMP list. For protein polymer entities, this is the three-letter code for the amino acid. For nucleic acid polymer entities, this is the one-letter code for the base. ALA VAL DG C 0 chem_comp_angle Data items in the CHEM_COMP_ANGLE category record details about angles in a chemical component. Angles are designated by three atoms, with the second atom forming the vertex of the angle. Target values may be specified as angles in degrees, as a distance between the first and third atoms, or both. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:chem_comp_angleCategory> <PDBx:chem_comp_angle atom_id_1="N" atom_id_2="CA" atom_id_3="C" comp_id="PHE"> <PDBx:value_angle>110.8</PDBx:value_angle> </PDBx:chem_comp_angle> <PDBx:chem_comp_angle atom_id_1="N" atom_id_2="CA" atom_id_3="CB" comp_id="PHE"> <PDBx:value_angle>110.1</PDBx:value_angle> </PDBx:chem_comp_angle> <PDBx:chem_comp_angle atom_id_1="C" atom_id_2="CA" atom_id_3="CB" comp_id="PHE"> <PDBx:value_angle>110.3</PDBx:value_angle> </PDBx:chem_comp_angle> <PDBx:chem_comp_angle atom_id_1="C" atom_id_2="CA" atom_id_3="HA" comp_id="PHE"> <PDBx:value_angle>108.3</PDBx:value_angle> </PDBx:chem_comp_angle> <PDBx:chem_comp_angle atom_id_1="CA" atom_id_2="C" atom_id_3="O" comp_id="PHE"> <PDBx:value_angle>118.4</PDBx:value_angle> </PDBx:chem_comp_angle> <PDBx:chem_comp_angle atom_id_1="CA" atom_id_2="C" atom_id_3="OXT" comp_id="PHE"> <PDBx:value_angle>117.8</PDBx:value_angle> </PDBx:chem_comp_angle> <PDBx:chem_comp_angle atom_id_1="CA" atom_id_2="CB" atom_id_3="CG" comp_id="PHE"> <PDBx:value_angle>114.0</PDBx:value_angle> </PDBx:chem_comp_angle> <PDBx:chem_comp_angle atom_id_1="O" atom_id_2="C" atom_id_3="OXT" comp_id="PHE"> <PDBx:value_angle>123.8</PDBx:value_angle> </PDBx:chem_comp_angle> <PDBx:chem_comp_angle atom_id_1="CB" atom_id_2="CG" atom_id_3="CD1" comp_id="PHE"> <PDBx:value_angle>120.8</PDBx:value_angle> </PDBx:chem_comp_angle> <PDBx:chem_comp_angle atom_id_1="CB" atom_id_2="CG" atom_id_3="CD2" comp_id="PHE"> <PDBx:value_angle>120.5</PDBx:value_angle> </PDBx:chem_comp_angle> </PDBx:chem_comp_angleCategory> 0 1 0 1 0 1 0 1 1 1 1 1 chem_comp_angleCategory This property indicates that datablock has a category holder chem_comp_angleCategory. chem_comp_angleCategory This property indicates that chem_comp_angleCategory. has a category chem_comp_angle. chem_comp_angleItem Abstract datatype property for chem_comp_angle items. reference_to_chem_comp_angle cross-reference to chem_comp_angle. referenced_by_chem_comp_angle cross-reference from chem_comp_angle. chem_comp_angle.value_angle The value that should be taken as the target value for the angle associated with the specified atoms, expressed in degrees. chem_comp_angle.value_angle_esd The standard uncertainty (estimated standard deviation) of attribute value_angle in category chem_comp_angle. chem_comp_angle.value_dist The value that should be taken as the target value for the angle associated with the specified atoms, expressed as the distance between the atoms specified by attribute atom_id_1 in category chem_comp_angle and attribute atom_id_3 in category chem_comp_angle. chem_comp_angle.value_dist_esd The standard uncertainty (estimated standard deviation) of attribute value_dist in category chem_comp_angle. chem_comp_angle.atom_id_1 The ID of the first of the three atoms that define the angle. This data item is a pointer to attribute atom_id in category chem_comp_atom in the CHEM_COMP_ATOM category. chem_comp_angle.atom_id_2 The ID of the second of the three atoms that define the angle. The second atom is taken to be the apex of the angle. This data item is a pointer to attribute atom_id in category chem_comp_atom in the CHEM_COMP_ATOM category. chem_comp_angle.atom_id_3 The ID of the third of the three atoms that define the angle. This data item is a pointer to attribute atom_id in category chem_comp_atom in the CHEM_COMP_ATOM category. chem_comp_angle.comp_id This data item is a pointer to attribute id in category chem_comp in the CHEM_COMP category. 0 chem_comp_atom Data items in the CHEM_COMP_ATOM category record details about the atoms in a chemical component. Specifying the atomic coordinates for the components in this category is an alternative to specifying the structure of the component via bonds, angles, planes etc. in the appropriate CHEM_COMP subcategories. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:chem_comp_atomCategory> <PDBx:chem_comp_atom atom_id="N" comp_id="phe"> <PDBx:model_Cartn_x>1.20134</PDBx:model_Cartn_x> <PDBx:model_Cartn_y>0.84658</PDBx:model_Cartn_y> <PDBx:model_Cartn_z>0.00000</PDBx:model_Cartn_z> <PDBx:substruct_code>main</PDBx:substruct_code> <PDBx:type_symbol>N</PDBx:type_symbol> </PDBx:chem_comp_atom> <PDBx:chem_comp_atom atom_id="CA" comp_id="phe"> <PDBx:model_Cartn_x>0.00000</PDBx:model_Cartn_x> <PDBx:model_Cartn_y>0.00000</PDBx:model_Cartn_y> <PDBx:model_Cartn_z>0.00000</PDBx:model_Cartn_z> <PDBx:substruct_code>main</PDBx:substruct_code> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:chem_comp_atom> <PDBx:chem_comp_atom atom_id="C" comp_id="phe"> <PDBx:model_Cartn_x>-1.25029</PDBx:model_Cartn_x> <PDBx:model_Cartn_y>0.88107</PDBx:model_Cartn_y> <PDBx:model_Cartn_z>0.00000</PDBx:model_Cartn_z> <PDBx:substruct_code>main</PDBx:substruct_code> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:chem_comp_atom> <PDBx:chem_comp_atom atom_id="O" comp_id="phe"> <PDBx:model_Cartn_x>-2.18525</PDBx:model_Cartn_x> <PDBx:model_Cartn_y>0.66029</PDBx:model_Cartn_y> <PDBx:model_Cartn_z>-0.78409</PDBx:model_Cartn_z> <PDBx:substruct_code>main</PDBx:substruct_code> <PDBx:type_symbol>O</PDBx:type_symbol> </PDBx:chem_comp_atom> <PDBx:chem_comp_atom atom_id="CB" comp_id="phe"> <PDBx:model_Cartn_x>0.00662</PDBx:model_Cartn_x> <PDBx:model_Cartn_y>-1.03603</PDBx:model_Cartn_y> <PDBx:model_Cartn_z>1.11081</PDBx:model_Cartn_z> <PDBx:substruct_code>side</PDBx:substruct_code> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:chem_comp_atom> <PDBx:chem_comp_atom atom_id="CG" comp_id="phe"> <PDBx:model_Cartn_x>0.03254</PDBx:model_Cartn_x> <PDBx:model_Cartn_y>-0.49711</PDBx:model_Cartn_y> <PDBx:model_Cartn_z>2.50951</PDBx:model_Cartn_z> <PDBx:substruct_code>side</PDBx:substruct_code> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:chem_comp_atom> <PDBx:chem_comp_atom atom_id="CD1" comp_id="phe"> <PDBx:model_Cartn_x>-1.15813</PDBx:model_Cartn_x> <PDBx:model_Cartn_y>-0.12084</PDBx:model_Cartn_y> <PDBx:model_Cartn_z>3.13467</PDBx:model_Cartn_z> <PDBx:substruct_code>side</PDBx:substruct_code> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:chem_comp_atom> <PDBx:chem_comp_atom atom_id="CE1" comp_id="phe"> <PDBx:model_Cartn_x>-1.15720</PDBx:model_Cartn_x> <PDBx:model_Cartn_y>0.38038</PDBx:model_Cartn_y> <PDBx:model_Cartn_z>4.42732</PDBx:model_Cartn_z> <PDBx:substruct_code>side</PDBx:substruct_code> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:chem_comp_atom> <PDBx:chem_comp_atom atom_id="CZ" comp_id="phe"> <PDBx:model_Cartn_x>0.05385</PDBx:model_Cartn_x> <PDBx:model_Cartn_y>0.51332</PDBx:model_Cartn_y> <PDBx:model_Cartn_z>5.11032</PDBx:model_Cartn_z> <PDBx:substruct_code>side</PDBx:substruct_code> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:chem_comp_atom> <PDBx:chem_comp_atom atom_id="CE2" comp_id="phe"> <PDBx:model_Cartn_x>1.26137</PDBx:model_Cartn_x> <PDBx:model_Cartn_y>0.11613</PDBx:model_Cartn_y> <PDBx:model_Cartn_z>4.50975</PDBx:model_Cartn_z> <PDBx:substruct_code>side</PDBx:substruct_code> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:chem_comp_atom> <PDBx:chem_comp_atom atom_id="CD2" comp_id="phe"> <PDBx:model_Cartn_x>1.23668</PDBx:model_Cartn_x> <PDBx:model_Cartn_y>-0.38351</PDBx:model_Cartn_y> <PDBx:model_Cartn_z>3.20288</PDBx:model_Cartn_z> <PDBx:substruct_code>side</PDBx:substruct_code> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:chem_comp_atom> <PDBx:chem_comp_atom atom_id="N" comp_id="val"> <PDBx:model_Cartn_x>1.20134</PDBx:model_Cartn_x> <PDBx:model_Cartn_y>0.84658</PDBx:model_Cartn_y> <PDBx:model_Cartn_z>0.00000</PDBx:model_Cartn_z> <PDBx:substruct_code>main</PDBx:substruct_code> <PDBx:type_symbol>N</PDBx:type_symbol> </PDBx:chem_comp_atom> <PDBx:chem_comp_atom atom_id="CA" comp_id="val"> <PDBx:model_Cartn_x>0.00000</PDBx:model_Cartn_x> <PDBx:model_Cartn_y>0.00000</PDBx:model_Cartn_y> <PDBx:model_Cartn_z>0.00000</PDBx:model_Cartn_z> <PDBx:substruct_code>main</PDBx:substruct_code> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:chem_comp_atom> <PDBx:chem_comp_atom atom_id="C" comp_id="val"> <PDBx:model_Cartn_x>-1.25029</PDBx:model_Cartn_x> <PDBx:model_Cartn_y>0.88107</PDBx:model_Cartn_y> <PDBx:model_Cartn_z>0.00000</PDBx:model_Cartn_z> <PDBx:substruct_code>main</PDBx:substruct_code> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:chem_comp_atom> <PDBx:chem_comp_atom atom_id="O" comp_id="val"> <PDBx:model_Cartn_x>-2.18525</PDBx:model_Cartn_x> <PDBx:model_Cartn_y>0.66029</PDBx:model_Cartn_y> <PDBx:model_Cartn_z>-0.78409</PDBx:model_Cartn_z> <PDBx:substruct_code>main</PDBx:substruct_code> <PDBx:type_symbol>O</PDBx:type_symbol> </PDBx:chem_comp_atom> <PDBx:chem_comp_atom atom_id="CB" comp_id="val"> <PDBx:model_Cartn_x>0.05260</PDBx:model_Cartn_x> <PDBx:model_Cartn_y>-0.99339</PDBx:model_Cartn_y> <PDBx:model_Cartn_z>1.17429</PDBx:model_Cartn_z> <PDBx:substruct_code>side</PDBx:substruct_code> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:chem_comp_atom> <PDBx:chem_comp_atom atom_id="CG1" comp_id="val"> <PDBx:model_Cartn_x>-0.13288</PDBx:model_Cartn_x> <PDBx:model_Cartn_y>-0.31545</PDBx:model_Cartn_y> <PDBx:model_Cartn_z>2.52668</PDBx:model_Cartn_z> <PDBx:substruct_code>side</PDBx:substruct_code> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:chem_comp_atom> <PDBx:chem_comp_atom atom_id="CG2" comp_id="val"> <PDBx:model_Cartn_x>-0.94265</PDBx:model_Cartn_x> <PDBx:model_Cartn_y>-2.12930</PDBx:model_Cartn_y> <PDBx:model_Cartn_z>0.99811</PDBx:model_Cartn_z> <PDBx:substruct_code>side</PDBx:substruct_code> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:chem_comp_atom> </PDBx:chem_comp_atomCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 1 chem_comp_atomCategory This property indicates that datablock has a category holder chem_comp_atomCategory. chem_comp_atomCategory This property indicates that chem_comp_atomCategory. has a category chem_comp_atom. chem_comp_atomItem Abstract datatype property for chem_comp_atom items. reference_to_chem_comp_atom cross-reference to chem_comp_atom. referenced_by_chem_comp_atom cross-reference from chem_comp_atom. chem_comp_atom.alt_atom_id An alternative identifier for the atom. This data item would be used in cases where alternative nomenclatures exist for labelling atoms in a group. chem_comp_atom.charge The net integer charge assigned to this atom. This is the formal charge assignment normally found in chemical diagrams. for an ammonium nitrogen 1 for a chloride ion -1 chem_comp_atom.model_Cartn_x The x component of the coordinates for this atom in this component specified as orthogonal angstroms. The choice of reference axis frame for the coordinates is arbitrary. The set of coordinates input for the entity here is intended to correspond to the atomic model used to generate restraints for structure refinement, not to atom sites in the ATOM_SITE list. chem_comp_atom.model_Cartn_x_esd The standard uncertainty (estimated standard deviation) of attribute model_Cartn_x in category chem_comp_atom. chem_comp_atom.model_Cartn_y The y component of the coordinates for this atom in this component specified as orthogonal angstroms. The choice of reference axis frame for the coordinates is arbitrary. The set of coordinates input for the entity here is intended to correspond to the atomic model used to generate restraints for structure refinement, not to atom sites in the ATOM_SITE list. chem_comp_atom.model_Cartn_y_esd The standard uncertainty (estimated standard deviation) of attribute model_Cartn_y in category chem_comp_atom. chem_comp_atom.model_Cartn_z The z component of the coordinates for this atom in this component specified as orthogonal angstroms. The choice of reference axis frame for the coordinates is arbitrary. The set of coordinates input for the entity here is intended to correspond to the atomic model used to generate restraints for structure refinement, not to atom sites in the ATOM_SITE list. chem_comp_atom.model_Cartn_z_esd The standard uncertainty (estimated standard deviation) of attribute model_Cartn_z in category chem_comp_atom. chem_comp_atom.partial_charge The partial charge assigned to this atom. chem_comp_atom.pdbx_align Atom name alignment offset in PDB atom field. chem_comp_atom.pdbx_alt_atom_id An alternative identifier for the atom. This data item would be used in cases where alternative nomenclatures exist for labelling atoms in a group. chem_comp_atom.pdbx_alt_comp_id An alternative identifier for the atom. This data item would be used in cases where alternative nomenclatures exist for labelling atoms in a group. Y N A flag indicating an aromatic atom. Y N A flag indicating the backbone atoms in polypeptide units. Y N A flag indicating the C-terminal group atoms in polypeptide units. chem_comp_atom.pdbx_component_atom_id The atom identifier in the subcomponent where a larger component has been divided subcomponents. CB CA CG chem_comp_atom.pdbx_component_comp_id The component identifier for the subcomponent where a larger component has been divided subcomponents. HIS PRO chem_comp_atom.pdbx_component_entity_id A reference to entity identifier in data category pdbx_chem_comp_subcomponent_entity_list. chem_comp_atom.pdbx_component_id A reference to attribute component_id in category pdbx_reference_entity_list Y N A flag indicating a leaving atom. chem_comp_atom.pdbx_model_Cartn_x_ideal An alternative x component of the coordinates for this atom in this component specified as orthogonal angstroms. chem_comp_atom.pdbx_model_Cartn_y_ideal An alternative y component of the coordinates for this atom in this component specified as orthogonal angstroms. chem_comp_atom.pdbx_model_Cartn_z_ideal An alternative z component of the coordinates for this atom in this component specified as orthogonal angstroms. Y N A flag indicating the N-terminal group atoms in polypeptide units. chem_comp_atom.pdbx_ordinal Ordinal index for the component atom list. polymer non-polymer Is the atom in a polymer or non-polymer subcomponent in the BIRD definition. chem_comp_atom.pdbx_ref_id A reference to attribute ref_entity_id in category pdbx_reference_entity_list chem_comp_atom.pdbx_residue_numbering Preferred residue numbering in the BIRD definition. R S N The chiral configuration of the atom that is a chiral center. chem_comp_atom.pdbx_stnd_atom_id A standard identifier for the atom. This data item is used when IUPAC/IUBMB nomenclature exists for labeling atoms. main side base phos sugar none This data item assigns the atom to a substructure of the component, if appropriate. chem_comp_atom.type_symbol The code used to identify the atom species representing this atom type. Normally this code is the element symbol. C N O chem_comp_atom.atom_id The value of attribute atom_id in category chem_comp_atom must uniquely identify each atom in each monomer in the CHEM_COMP_ATOM list. The atom identifiers need not be unique over all atoms in the data block; they need only be unique for each atom in a component. Note that this item need not be a number; it can be any unique identifier. chem_comp_atom.comp_id This data item is a pointer to attribute id in category chem_comp in the CHEM_COMP category. 0 chem_comp_bond Data items in the CHEM_COMP_BOND category record details about the bonds between atoms in a chemical component. Target values may be specified as bond orders, as a distance between the two atoms, or both. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:chem_comp_bondCategory> <PDBx:chem_comp_bond atom_id_1="N" atom_id_2="CA" comp_id="phe"> <PDBx:value_order>sing</PDBx:value_order> </PDBx:chem_comp_bond> <PDBx:chem_comp_bond atom_id_1="CA" atom_id_2="C" comp_id="phe"> <PDBx:value_order>sing</PDBx:value_order> </PDBx:chem_comp_bond> <PDBx:chem_comp_bond atom_id_1="C" atom_id_2="O" comp_id="phe"> <PDBx:value_order>doub</PDBx:value_order> </PDBx:chem_comp_bond> <PDBx:chem_comp_bond atom_id_1="CB" atom_id_2="CA" comp_id="phe"> <PDBx:value_order>sing</PDBx:value_order> </PDBx:chem_comp_bond> <PDBx:chem_comp_bond atom_id_1="CB" atom_id_2="CG" comp_id="phe"> <PDBx:value_order>sing</PDBx:value_order> </PDBx:chem_comp_bond> <PDBx:chem_comp_bond atom_id_1="CG" atom_id_2="CD1" comp_id="phe"> <PDBx:value_order>arom</PDBx:value_order> </PDBx:chem_comp_bond> <PDBx:chem_comp_bond atom_id_1="CD1" atom_id_2="CE1" comp_id="phe"> <PDBx:value_order>arom</PDBx:value_order> </PDBx:chem_comp_bond> <PDBx:chem_comp_bond atom_id_1="CE1" atom_id_2="CZ" comp_id="phe"> <PDBx:value_order>arom</PDBx:value_order> </PDBx:chem_comp_bond> <PDBx:chem_comp_bond atom_id_1="CZ" atom_id_2="CE2" comp_id="phe"> <PDBx:value_order>arom</PDBx:value_order> </PDBx:chem_comp_bond> <PDBx:chem_comp_bond atom_id_1="CE2" atom_id_2="CD2" comp_id="phe"> <PDBx:value_order>arom</PDBx:value_order> </PDBx:chem_comp_bond> <PDBx:chem_comp_bond atom_id_1="CD2" atom_id_2="CG" comp_id="phe"> <PDBx:value_order>arom</PDBx:value_order> </PDBx:chem_comp_bond> <PDBx:chem_comp_bond atom_id_1="N" atom_id_2="CA" comp_id="val"> <PDBx:value_order>sing</PDBx:value_order> </PDBx:chem_comp_bond> <PDBx:chem_comp_bond atom_id_1="CA" atom_id_2="C" comp_id="val"> <PDBx:value_order>sing</PDBx:value_order> </PDBx:chem_comp_bond> <PDBx:chem_comp_bond atom_id_1="C" atom_id_2="O" comp_id="val"> <PDBx:value_order>doub</PDBx:value_order> </PDBx:chem_comp_bond> <PDBx:chem_comp_bond atom_id_1="CB" atom_id_2="CA" comp_id="val"> <PDBx:value_order>sing</PDBx:value_order> </PDBx:chem_comp_bond> <PDBx:chem_comp_bond atom_id_1="CB" atom_id_2="CG1" comp_id="val"> <PDBx:value_order>sing</PDBx:value_order> </PDBx:chem_comp_bond> <PDBx:chem_comp_bond atom_id_1="CB" atom_id_2="CG2" comp_id="val"> <PDBx:value_order>sing</PDBx:value_order> </PDBx:chem_comp_bond> </PDBx:chem_comp_bondCategory> 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 chem_comp_bondCategory This property indicates that datablock has a category holder chem_comp_bondCategory. chem_comp_bondCategory This property indicates that chem_comp_bondCategory. has a category chem_comp_bond. chem_comp_bondItem Abstract datatype property for chem_comp_bond items. reference_to_chem_comp_bond cross-reference to chem_comp_bond. referenced_by_chem_comp_bond cross-reference from chem_comp_bond. Y N A flag indicating an aromatic bond. chem_comp_bond.pdbx_ordinal Ordinal index for the component bond list. E Z N Stereochemical configuration across a double bond. chem_comp_bond.value_dist The value that should be taken as the target for the chemical bond associated with the specified atoms, expressed as a distance. chem_comp_bond.value_dist_esd The standard uncertainty (estimated standard deviation) of attribute value_dist in category chem_comp_bond. sing doub trip quad arom poly delo pi The value that should be taken as the target for the chemical bond associated with the specified atoms, expressed as a bond order. chem_comp_bond.atom_id_1 The ID of the first of the two atoms that define the bond. This data item is a pointer to attribute atom_id in category chem_comp_atom in the CHEM_COMP_ATOM category. chem_comp_bond.atom_id_2 The ID of the second of the two atoms that define the bond. This data item is a pointer to attribute atom_id in category chem_comp_atom in the CHEM_COMP_ATOM category. chem_comp_bond.comp_id This data item is a pointer to attribute id in category chem_comp in the CHEM_COMP category. 0 chem_comp_chir Data items in the CHEM_COMP_CHIR category provide details about the chiral centres in a chemical component. The atoms bonded to the chiral atom are specified in the CHEM_COMP_CHIR_ATOM category. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:chem_comp_chirCategory> <PDBx:chem_comp_chir comp_id="phe" id="phe1"> <PDBx:atom_id>CA</PDBx:atom_id> </PDBx:chem_comp_chir> <PDBx:chem_comp_chir comp_id="val" id="val1"> <PDBx:atom_id>CA</PDBx:atom_id> </PDBx:chem_comp_chir> </PDBx:chem_comp_chirCategory> 0 1 1 1 0 1 0 1 0 1 0 1 0 1 1 1 chem_comp_chirCategory This property indicates that datablock has a category holder chem_comp_chirCategory. chem_comp_chirCategory This property indicates that chem_comp_chirCategory. has a category chem_comp_chir. chem_comp_chirItem Abstract datatype property for chem_comp_chir items. reference_to_chem_comp_chir cross-reference to chem_comp_chir. referenced_by_chem_comp_chir cross-reference from chem_comp_chir. R S The chiral configuration of the atom that is a chiral centre. chem_comp_chir.atom_id The ID of the atom that is a chiral centre. This data item is a pointer to attribute atom_id in category chem_comp_atom in the CHEM_COMP_ATOM category. chem_comp_chir.number_atoms_all The total number of atoms bonded to the atom specified by attribute atom_id in category chem_comp_chir. chem_comp_chir.number_atoms_nh The number of non-hydrogen atoms bonded to the atom specified by attribute atom_id in category chem_comp_chir. sign nosign A flag to indicate whether a chiral volume should match the standard value in both magnitude and sign, or in magnitude only. chem_comp_chir.volume_three The chiral volume, V~c~, for chiral centres that involve a chiral atom bonded to three non-hydrogen atoms and one hydrogen atom. V~c~ = V1 * (V2 X V3) V1 = the vector distance from the atom specified by attribute atom_id in category chem_comp_chir to the first atom in the CHEM_COMP_CHIR_ATOM list V2 = the vector distance from the atom specified by attribute atom_id in category chem_comp_chir to the second atom in the CHEM_COMP_CHIR_ATOM list V3 = the vector distance from the atom specified by attribute atom_id in category chem_comp_chir to the third atom in the CHEM_COMP_CHIR_ATOM list * = the vector dot product X = the vector cross product chem_comp_chir.volume_three_esd The standard uncertainty (estimated standard deviation) of attribute volume_three in category chem_comp_chir. chem_comp_chir.comp_id This data item is a pointer to attribute id in category chem_comp in the CHEM_COMP category. chem_comp_chir.id The value of attribute id in category chem_comp_chir must uniquely identify a record in the CHEM_COMP_CHIR list. 0 chem_comp_chir_atom Data items in the CHEM_COMP_CHIR_ATOM category enumerate the atoms bonded to a chiral atom within a chemical component. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:chem_comp_chir_atomCategory> <PDBx:chem_comp_chir_atom atom_id="N" chir_id="1" comp_id="phe"></PDBx:chem_comp_chir_atom> <PDBx:chem_comp_chir_atom atom_id="C" chir_id="1" comp_id="phe"></PDBx:chem_comp_chir_atom> <PDBx:chem_comp_chir_atom atom_id="CB" chir_id="1" comp_id="phe"></PDBx:chem_comp_chir_atom> <PDBx:chem_comp_chir_atom atom_id="N" chir_id="1" comp_id="val"></PDBx:chem_comp_chir_atom> <PDBx:chem_comp_chir_atom atom_id="C" chir_id="1" comp_id="val"></PDBx:chem_comp_chir_atom> <PDBx:chem_comp_chir_atom atom_id="CB" chir_id="1" comp_id="val"></PDBx:chem_comp_chir_atom> </PDBx:chem_comp_chir_atomCategory> 0 1 1 1 1 chem_comp_chir_atomCategory This property indicates that datablock has a category holder chem_comp_chir_atomCategory. chem_comp_chir_atomCategory This property indicates that chem_comp_chir_atomCategory. has a category chem_comp_chir_atom. chem_comp_chir_atomItem Abstract datatype property for chem_comp_chir_atom items. reference_to_chem_comp_chir_atom cross-reference to chem_comp_chir_atom. referenced_by_chem_comp_chir_atom cross-reference from chem_comp_chir_atom. chem_comp_chir_atom.dev The standard uncertainty (estimated standard deviation) of the position of this atom from the plane defined by all of the atoms in the plane. chem_comp_chir_atom.atom_id The ID of an atom bonded to the chiral atom. This data item is a pointer to attribute atom_id in category chem_comp_atom in the CHEM_COMP_ATOM category. chem_comp_chir_atom.chir_id This data item is a pointer to attribute id in category chem_comp_chir in the CHEM_COMP_CHIR category. chem_comp_chir_atom.comp_id This data item is a pointer to attribute id in category chem_comp in the CHEM_COMP category. 0 chem_comp_link Data items in the CHEM_COMP_LINK category give details about the links between chemical components. 0 1 1 1 1 1 1 chem_comp_linkCategory This property indicates that datablock has a category holder chem_comp_linkCategory. chem_comp_linkCategory This property indicates that chem_comp_linkCategory. has a category chem_comp_link. chem_comp_linkItem Abstract datatype property for chem_comp_link items. reference_to_chem_comp_link cross-reference to chem_comp_link. referenced_by_chem_comp_link cross-reference from chem_comp_link. chem_comp_link.details A description of special aspects of a link between chemical components in the structure. chem_comp_link.type_comp_1 The type of the first of the two components joined by the link. This data item is a pointer to attribute type in category chem_comp in the CHEM_COMP category. chem_comp_link.type_comp_2 The type of the second of the two components joined by the link. This data item is a pointer to attribute type in category chem_comp in the CHEM_COMP category. chem_comp_link.link_id This data item is a pointer to attribute id in category chem_link in the CHEM_LINK category. 0 chem_comp_plane Data items in the CHEM_COMP_PLANE category provide identifiers for the planes in a chemical component. The atoms in the plane are specified in the CHEM_COMP_PLANE_ATOM category. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:chem_comp_planeCategory> <PDBx:chem_comp_plane comp_id="phe" id="phe1"></PDBx:chem_comp_plane> </PDBx:chem_comp_planeCategory> 0 1 0 1 1 1 chem_comp_planeCategory This property indicates that datablock has a category holder chem_comp_planeCategory. chem_comp_planeCategory This property indicates that chem_comp_planeCategory. has a category chem_comp_plane. chem_comp_planeItem Abstract datatype property for chem_comp_plane items. reference_to_chem_comp_plane cross-reference to chem_comp_plane. referenced_by_chem_comp_plane cross-reference from chem_comp_plane. chem_comp_plane.number_atoms_all The total number of atoms in the plane. chem_comp_plane.number_atoms_nh The number of non-hydrogen atoms in the plane. chem_comp_plane.comp_id This data item is a pointer to attribute id in category chem_comp in the CHEM_COMP category. chem_comp_plane.id The value of attribute id in category chem_comp_plane must uniquely identify a record in the CHEM_COMP_PLANE list. 0 chem_comp_plane_atom Data items in the CHEM_COMP_PLANE_ATOM category enumerate the atoms in a plane within a chemical component. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:chem_comp_plane_atomCategory> <PDBx:chem_comp_plane_atom atom_id="CB" comp_id="phe" plane_id="phe1"></PDBx:chem_comp_plane_atom> <PDBx:chem_comp_plane_atom atom_id="CG" comp_id="phe" plane_id="phe1"></PDBx:chem_comp_plane_atom> <PDBx:chem_comp_plane_atom atom_id="CD1" comp_id="phe" plane_id="phe1"></PDBx:chem_comp_plane_atom> <PDBx:chem_comp_plane_atom atom_id="CE1" comp_id="phe" plane_id="phe1"></PDBx:chem_comp_plane_atom> <PDBx:chem_comp_plane_atom atom_id="CZ" comp_id="phe" plane_id="phe1"></PDBx:chem_comp_plane_atom> <PDBx:chem_comp_plane_atom atom_id="CE2" comp_id="phe" plane_id="phe1"></PDBx:chem_comp_plane_atom> <PDBx:chem_comp_plane_atom atom_id="CD2" comp_id="phe" plane_id="phe1"></PDBx:chem_comp_plane_atom> </PDBx:chem_comp_plane_atomCategory> 0 1 1 1 1 chem_comp_plane_atomCategory This property indicates that datablock has a category holder chem_comp_plane_atomCategory. chem_comp_plane_atomCategory This property indicates that chem_comp_plane_atomCategory. has a category chem_comp_plane_atom. chem_comp_plane_atomItem Abstract datatype property for chem_comp_plane_atom items. reference_to_chem_comp_plane_atom cross-reference to chem_comp_plane_atom. referenced_by_chem_comp_plane_atom cross-reference from chem_comp_plane_atom. chem_comp_plane_atom.dist_esd This data item is the standard deviation of the out-of-plane distance for this atom. chem_comp_plane_atom.atom_id The ID of an atom involved in the plane. This data item is a pointer to attribute atom_id in category chem_comp_atom in the CHEM_COMP_ATOM category. chem_comp_plane_atom.comp_id This data item is a pointer to attribute id in category chem_comp in the CHEM_COMP category. chem_comp_plane_atom.plane_id This data item is a pointer to attribute id in category chem_comp_plane in the CHEM_COMP_PLANE category. 0 chem_comp_tor Data items in the CHEM_COMP_TOR category record details about the torsion angles in a chemical component. As torsion angles can have more than one target value, the target values are specified in the CHEM_COMP_TOR_VALUE category. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:chem_comp_torCategory> <PDBx:chem_comp_tor comp_id="phe" id="phe_chi1"> <PDBx:atom_id_1>N</PDBx:atom_id_1> <PDBx:atom_id_2>CA</PDBx:atom_id_2> <PDBx:atom_id_3>CB</PDBx:atom_id_3> <PDBx:atom_id_4>CG</PDBx:atom_id_4> </PDBx:chem_comp_tor> <PDBx:chem_comp_tor comp_id="phe" id="phe_chi2"> <PDBx:atom_id_1>CA</PDBx:atom_id_1> <PDBx:atom_id_2>CB</PDBx:atom_id_2> <PDBx:atom_id_3>CG</PDBx:atom_id_3> <PDBx:atom_id_4>CD1</PDBx:atom_id_4> </PDBx:chem_comp_tor> <PDBx:chem_comp_tor comp_id="phe" id="phe_ring1"> <PDBx:atom_id_1>CB</PDBx:atom_id_1> <PDBx:atom_id_2>CG</PDBx:atom_id_2> <PDBx:atom_id_3>CD1</PDBx:atom_id_3> <PDBx:atom_id_4>CE1</PDBx:atom_id_4> </PDBx:chem_comp_tor> <PDBx:chem_comp_tor comp_id="phe" id="phe_ring2"> <PDBx:atom_id_1>CB</PDBx:atom_id_1> <PDBx:atom_id_2>CG</PDBx:atom_id_2> <PDBx:atom_id_3>CD2</PDBx:atom_id_3> <PDBx:atom_id_4>CE2</PDBx:atom_id_4> </PDBx:chem_comp_tor> <PDBx:chem_comp_tor comp_id="phe" id="phe_ring3"> <PDBx:atom_id_1>CG</PDBx:atom_id_1> <PDBx:atom_id_2>CD1</PDBx:atom_id_2> <PDBx:atom_id_3>CE1</PDBx:atom_id_3> <PDBx:atom_id_4>CZ</PDBx:atom_id_4> </PDBx:chem_comp_tor> <PDBx:chem_comp_tor comp_id="phe" id="phe_ring4"> <PDBx:atom_id_1>CD1</PDBx:atom_id_1> <PDBx:atom_id_2>CE1</PDBx:atom_id_2> <PDBx:atom_id_3>CZ</PDBx:atom_id_3> <PDBx:atom_id_4>CE2</PDBx:atom_id_4> </PDBx:chem_comp_tor> <PDBx:chem_comp_tor comp_id="phe" id="phe_ring5"> <PDBx:atom_id_1>CE1</PDBx:atom_id_1> <PDBx:atom_id_2>CZ</PDBx:atom_id_2> <PDBx:atom_id_3>CE2</PDBx:atom_id_3> <PDBx:atom_id_4>CD2</PDBx:atom_id_4> </PDBx:chem_comp_tor> </PDBx:chem_comp_torCategory> 1 1 1 1 1 1 1 1 1 1 chem_comp_torCategory This property indicates that datablock has a category holder chem_comp_torCategory. chem_comp_torCategory This property indicates that chem_comp_torCategory. has a category chem_comp_tor. chem_comp_torItem Abstract datatype property for chem_comp_tor items. reference_to_chem_comp_tor cross-reference to chem_comp_tor. referenced_by_chem_comp_tor cross-reference from chem_comp_tor. chem_comp_tor.atom_id_1 The ID of the first of the four atoms that define the torsion angle. This data item is a pointer to attribute atom_id in category chem_comp_atom in the CHEM_COMP_ATOM category. chem_comp_tor.atom_id_2 The ID of the second of the four atoms that define the torsion angle. This data item is a pointer to attribute atom_id in category chem_comp_atom in the CHEM_COMP_ATOM category. chem_comp_tor.atom_id_3 The ID of the third of the four atoms that define the torsion angle. This data item is a pointer to attribute atom_id in category chem_comp_atom in the CHEM_COMP_ATOM category. chem_comp_tor.atom_id_4 The ID of the fourth of the four atoms that define the torsion angle. This data item is a pointer to attribute atom_id in category chem_comp_atom in the CHEM_COMP_ATOM category. chem_comp_tor.comp_id This data item is a pointer to attribute id in category chem_comp in the CHEM_COMP category. chem_comp_tor.id The value of attribute id in category chem_comp_tor must uniquely identify a record in the CHEM_COMP_TOR list. 0 chem_comp_tor_value Data items in the CHEM_COMP_TOR_VALUE category record details about the target values for the torsion angles enumerated in the CHEM_COMP_TOR list. Target values may be specified as angles in degrees, as a distance between the first and fourth atoms, or both. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:chem_comp_tor_valueCategory> <PDBx:chem_comp_tor_value comp_id="phe" tor_id="phe_chi1"> <PDBx:angle>-60.0</PDBx:angle> <PDBx:dist>2.88</PDBx:dist> </PDBx:chem_comp_tor_value> <PDBx:chem_comp_tor_value comp_id="phe" tor_id="phe_chi1"> <PDBx:angle>180.0</PDBx:angle> <PDBx:dist>3.72</PDBx:dist> </PDBx:chem_comp_tor_value> <PDBx:chem_comp_tor_value comp_id="phe" tor_id="phe_chi1"> <PDBx:angle>60.0</PDBx:angle> <PDBx:dist>2.88</PDBx:dist> </PDBx:chem_comp_tor_value> <PDBx:chem_comp_tor_value comp_id="phe" tor_id="phe_chi2"> <PDBx:angle>90.0</PDBx:angle> <PDBx:dist>3.34</PDBx:dist> </PDBx:chem_comp_tor_value> <PDBx:chem_comp_tor_value comp_id="phe" tor_id="phe_chi2"> <PDBx:angle>-90.0</PDBx:angle> <PDBx:dist>3.34</PDBx:dist> </PDBx:chem_comp_tor_value> <PDBx:chem_comp_tor_value comp_id="phe" tor_id="phe_ring1"> <PDBx:angle>180.0</PDBx:angle> <PDBx:dist>3.75</PDBx:dist> </PDBx:chem_comp_tor_value> <PDBx:chem_comp_tor_value comp_id="phe" tor_id="phe_ring2"> <PDBx:angle>180.0</PDBx:angle> <PDBx:dist>3.75</PDBx:dist> </PDBx:chem_comp_tor_value> <PDBx:chem_comp_tor_value comp_id="phe" tor_id="phe_ring3"> <PDBx:angle>0.0</PDBx:angle> <PDBx:dist>2.80</PDBx:dist> </PDBx:chem_comp_tor_value> <PDBx:chem_comp_tor_value comp_id="phe" tor_id="phe_ring4"> <PDBx:angle>0.0</PDBx:angle> <PDBx:dist>2.80</PDBx:dist> </PDBx:chem_comp_tor_value> <PDBx:chem_comp_tor_value comp_id="phe" tor_id="phe_ring5"> <PDBx:angle>0.0</PDBx:angle> <PDBx:dist>2.80</PDBx:dist> </PDBx:chem_comp_tor_value> </PDBx:chem_comp_tor_valueCategory> 1 1 1 1 0 1 0 1 1 1 chem_comp_tor_valueCategory This property indicates that datablock has a category holder chem_comp_tor_valueCategory. chem_comp_tor_valueCategory This property indicates that chem_comp_tor_valueCategory. has a category chem_comp_tor_value. chem_comp_tor_valueItem Abstract datatype property for chem_comp_tor_value items. reference_to_chem_comp_tor_value cross-reference to chem_comp_tor_value. referenced_by_chem_comp_tor_value cross-reference from chem_comp_tor_value. chem_comp_tor_value.angle A value that should be taken as a potential target value for the torsion angle associated with the specified atoms, expressed in degrees. chem_comp_tor_value.angle_esd The standard uncertainty (estimated standard deviation) of attribute angle in category chem_comp_tor_value. chem_comp_tor_value.dist A value that should be taken as a potential target value for the torsion angle associated with the specified atoms, expressed as the distance between the atoms specified by _chem_comp_tor.atom_id_1 and _chem_comp_tor.atom_id_4 in the referenced record in the CHEM_COMP_TOR list. Note that the torsion angle cannot be fully specified by a distance (for instance, a torsion angle of -60 degree will yield the same distance as a 60 degree angle). However, the distance specification can be useful for refinement in situations in which the angle is already close to the desired value. chem_comp_tor_value.dist_esd The standard uncertainty (estimated standard deviation) of attribute dist in category chem_comp_tor_value. chem_comp_tor_value.comp_id This data item is a pointer to attribute comp_id in category chem_comp_atom in the CHEM_COMP_ATOM category. chem_comp_tor_value.tor_id This data item is a pointer to attribute id in category chem_comp_tor in the CHEM_COMP_TOR category. 0 chem_link Data items in the CHEM_LINK category give details about the links between chemical components. 0 1 1 chem_linkCategory This property indicates that datablock has a category holder chem_linkCategory. chem_linkCategory This property indicates that chem_linkCategory. has a category chem_link. chem_linkItem Abstract datatype property for chem_link items. reference_to_chem_link cross-reference to chem_link. referenced_by_chem_link cross-reference from chem_link. chem_link.details A description of special aspects of a link between chemical components in the structure. chem_link.id The value of attribute id in category chem_link must uniquely identify each item in the CHEM_LINK list. peptide oligosaccharide 1,4 DNA 0 chem_link_angle Data items in the CHEM_LINK_ANGLE category record details about angles in a link between chemical components. Example 1 - Engh & Huber parameters [Acta Cryst. (1991), A47, 392-400] as interpreted by J. P. Priestle (1995). Consistent Stereochemical Dictionaries for Refinement and Model Building. CCP4 Daresbury Study Weekend, DL-CONF-95-001, ISSN 1358-6254. Warrington: Daresbury Laboratory. <PDBx:chem_link_angleCategory> <PDBx:chem_link_angle atom_id_1="N" atom_id_2="CA" atom_id_3="C" link_id="PEPTIDE"> <PDBx:atom_1_comp_id>1</PDBx:atom_1_comp_id> <PDBx:atom_2_comp_id>1</PDBx:atom_2_comp_id> <PDBx:atom_3_comp_id>1</PDBx:atom_3_comp_id> <PDBx:value_angle>111.2</PDBx:value_angle> <PDBx:value_angle_esd>2.8</PDBx:value_angle_esd> </PDBx:chem_link_angle> <PDBx:chem_link_angle atom_id_1="CA" atom_id_2="C" atom_id_3="O" link_id="PEPTIDE"> <PDBx:atom_1_comp_id>1</PDBx:atom_1_comp_id> <PDBx:atom_2_comp_id>1</PDBx:atom_2_comp_id> <PDBx:atom_3_comp_id>1</PDBx:atom_3_comp_id> <PDBx:value_angle>120.8</PDBx:value_angle> <PDBx:value_angle_esd>1.7</PDBx:value_angle_esd> </PDBx:chem_link_angle> <PDBx:chem_link_angle atom_id_1="CA" atom_id_2="C" atom_id_3="N" link_id="PEPTIDE"> <PDBx:atom_1_comp_id>1</PDBx:atom_1_comp_id> <PDBx:atom_2_comp_id>1</PDBx:atom_2_comp_id> <PDBx:atom_3_comp_id>2</PDBx:atom_3_comp_id> <PDBx:value_angle>116.2</PDBx:value_angle> <PDBx:value_angle_esd>2.0</PDBx:value_angle_esd> </PDBx:chem_link_angle> <PDBx:chem_link_angle atom_id_1="O" atom_id_2="C" atom_id_3="N" link_id="PEPTIDE"> <PDBx:atom_1_comp_id>1</PDBx:atom_1_comp_id> <PDBx:atom_2_comp_id>1</PDBx:atom_2_comp_id> <PDBx:atom_3_comp_id>2</PDBx:atom_3_comp_id> <PDBx:value_angle>123.0</PDBx:value_angle> <PDBx:value_angle_esd>1.6</PDBx:value_angle_esd> </PDBx:chem_link_angle> <PDBx:chem_link_angle atom_id_1="C" atom_id_2="N" atom_id_3="CA" link_id="PEPTIDE"> <PDBx:atom_1_comp_id>1</PDBx:atom_1_comp_id> <PDBx:atom_2_comp_id>2</PDBx:atom_2_comp_id> <PDBx:atom_3_comp_id>2</PDBx:atom_3_comp_id> <PDBx:value_angle>121.7</PDBx:value_angle> <PDBx:value_angle_esd>1.8</PDBx:value_angle_esd> </PDBx:chem_link_angle> </PDBx:chem_link_angleCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 1 chem_link_angleCategory This property indicates that datablock has a category holder chem_link_angleCategory. chem_link_angleCategory This property indicates that chem_link_angleCategory. has a category chem_link_angle. chem_link_angleItem Abstract datatype property for chem_link_angle items. reference_to_chem_link_angle cross-reference to chem_link_angle. referenced_by_chem_link_angle cross-reference from chem_link_angle. 1 2 This data item indicates whether atom 1 is found in the first or the second of the two components connected by the link. 1 2 This data item indicates whether atom 2 is found in the first or the second of the two components connected by the link. 1 2 This data item indicates whether atom 3 is found in the first or the second of the two components connected by the link. chem_link_angle.value_angle The value that should be taken as the target value for the angle associated with the specified atoms, expressed in degrees. chem_link_angle.value_angle_esd The standard uncertainty (estimated standard deviation) of attribute value_angle in category chem_link_angle. chem_link_angle.value_dist The value that should be taken as the target value for the angle associated with the specified atoms, expressed as the distance between the atoms specified by attribute atom_id_1 in category chem_comp_angle and attribute atom_id_3 in category chem_comp_angle. chem_link_angle.value_dist_esd The standard uncertainty (estimated standard deviation) of attribute value_dist in category chem_comp_angle. chem_link_angle.atom_id_1 The ID of the first of the three atoms that define the angle. An atom with this ID must exist in the component of the type specified by attribute type_comp_1 in category chem_comp_link (or attribute type_comp_2 in category chem_comp_link, where the appropriate data item is indicated by the value of attribute atom_1_comp_id) in category chem_comp_angle. chem_link_angle.atom_id_2 The ID of the second of the three atoms that define the angle. The second atom is taken to be the apex of the angle. An atom with this ID must exist in the component of the type specified by attribute type_comp_1 in category chem_comp_link (or attribute type_comp_2 in category chem_comp_link, where the appropriate data item is indicated by the value of attribute atom_2_comp_id) in category chem_comp_angle. chem_link_angle.atom_id_3 The ID of the third of the three atoms that define the angle. An atom with this ID must exist in the component of the type specified by attribute type_comp_1 in category chem_comp_link (or attribute type_comp_2 in category chem_comp_link, where the appropriate data item is indicated by the value of attribute atom_3_comp_id) in category chem_comp_angle. chem_link_angle.link_id This data item is a pointer to attribute id in category chem_link in the CHEM_LINK category. 0 chem_link_bond Data items in the CHEM_LINK_BOND category record details about bonds in a link between components in the chemical structure. Example 1 - Engh & Huber parameters [Acta Cryst. (1991), A47, 392-400] as interpreted by J. P. Priestle (1995). Consistent Stereochemical Dictionaries for Refinement and Model Building. CCP4 Daresbury Study Weekend, DL-CONF-95-001, ISSN 1358-6254. Warrington: Daresbury Laboratory. <PDBx:chem_link_bondCategory> <PDBx:chem_link_bond atom_id_1="N" atom_id_2="CA" link_id="PEPTIDE"> <PDBx:atom_1_comp_id>1</PDBx:atom_1_comp_id> <PDBx:atom_2_comp_id>1</PDBx:atom_2_comp_id> <PDBx:value_dist>1.458</PDBx:value_dist> <PDBx:value_dist_esd>0.019</PDBx:value_dist_esd> </PDBx:chem_link_bond> <PDBx:chem_link_bond atom_id_1="CA" atom_id_2="C" link_id="PEPTIDE"> <PDBx:atom_1_comp_id>1</PDBx:atom_1_comp_id> <PDBx:atom_2_comp_id>1</PDBx:atom_2_comp_id> <PDBx:value_dist>1.525</PDBx:value_dist> <PDBx:value_dist_esd>0.021</PDBx:value_dist_esd> </PDBx:chem_link_bond> <PDBx:chem_link_bond atom_id_1="C" atom_id_2="N" link_id="PEPTIDE"> <PDBx:atom_1_comp_id>1</PDBx:atom_1_comp_id> <PDBx:atom_2_comp_id>2</PDBx:atom_2_comp_id> <PDBx:value_dist>1.329</PDBx:value_dist> <PDBx:value_dist_esd>0.014</PDBx:value_dist_esd> </PDBx:chem_link_bond> <PDBx:chem_link_bond atom_id_1="C" atom_id_2="O" link_id="PEPTIDE"> <PDBx:atom_1_comp_id>1</PDBx:atom_1_comp_id> <PDBx:atom_2_comp_id>1</PDBx:atom_2_comp_id> <PDBx:value_dist>1.231</PDBx:value_dist> <PDBx:value_dist_esd>0.020</PDBx:value_dist_esd> </PDBx:chem_link_bond> </PDBx:chem_link_bondCategory> 0 1 0 1 0 1 0 1 0 1 1 1 1 chem_link_bondCategory This property indicates that datablock has a category holder chem_link_bondCategory. chem_link_bondCategory This property indicates that chem_link_bondCategory. has a category chem_link_bond. chem_link_bondItem Abstract datatype property for chem_link_bond items. reference_to_chem_link_bond cross-reference to chem_link_bond. referenced_by_chem_link_bond cross-reference from chem_link_bond. 1 2 This data item indicates whether atom 1 is found in the first or the second of the two components connected by the link. 1 2 This data item indicates whether atom 2 is found in the first or the second of the two chemical components connected by the link. chem_link_bond.value_dist The value that should be taken as the target for the chemical bond associated with the specified atoms, expressed as a distance. chem_link_bond.value_dist_esd The standard uncertainty (estimated standard deviation) of attribute value_dist in category chem_link_bond. sing doub trip quad arom poly delo pi The value that should be taken as the target for the chemical bond associated with the specified atoms, expressed as a bond order. chem_link_bond.atom_id_1 The ID of the first of the two atoms that define the bond. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense. chem_link_bond.atom_id_2 The ID of the second of the two atoms that define the bond. As this data item does not point to a specific atom in a specific component, it is not a child in the linkage sense. chem_link_bond.link_id This data item is a pointer to attribute id in category chem_link in the CHEM_LINK category. 0 chem_link_chir Data items in the CHEM_LINK_CHIR category provide details about the chiral centres in a link between two chemical components. The atoms bonded to the chiral atom are specified in the CHEM_LINK_CHIR_ATOM category. 0 1 0 1 1 1 0 1 0 1 0 1 0 1 0 1 1 1 chem_link_chirCategory This property indicates that datablock has a category holder chem_link_chirCategory. chem_link_chirCategory This property indicates that chem_link_chirCategory. has a category chem_link_chir. chem_link_chirItem Abstract datatype property for chem_link_chir items. reference_to_chem_link_chir cross-reference to chem_link_chir. referenced_by_chem_link_chir cross-reference from chem_link_chir. 1 2 This data item indicates whether the chiral atom is found in the first or the second of the two components connected by the link. R S The chiral configuration of the atom that is a chiral centre. chem_link_chir.atom_id The ID of the atom that is a chiral centre. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense. chem_link_chir.number_atoms_all The total number of atoms bonded to the atom specified by attribute atom_id in category chem_link_chir. chem_link_chir.number_atoms_nh The number of non-hydrogen atoms bonded to the atom specified by attribute atom_id in category chem_link_chir. sign nosign A flag to indicate whether a chiral volume should match the standard value in both magnitude and sign, or in magnitude only. chem_link_chir.volume_three The chiral volume, V(c), for chiral centres that involve a chiral atom bonded to three non-hydrogen atoms and one hydrogen atom. V~c~ = V1 * (V2 X V3) V1 = the vector distance from the atom specified by attribute atom_id in category chem_link_chir to the first atom in the CHEM_LINK_CHIR_ATOM list V2 = the vector distance from the atom specified by attribute atom_id in category chem_link_chir to the second atom in the CHEM_LINK_CHIR_ATOM list V3 = the vector distance from the atom specified by attribute atom_id in category chem_link_chir to the third atom in the CHEM_LINK_CHIR_ATOM list * = the vector dot product X = the vector cross product chem_link_chir.volume_three_esd The standard uncertainty (estimated standard deviation) of attribute volume_three in category chem_link_chir. chem_link_chir.id The value of attribute id in category chem_link_chir must uniquely identify a record in the CHEM_LINK_CHIR list. chem_link_chir.link_id This data item is a pointer to attribute id in category chem_link in the CHEM_LINK category. 0 chem_link_chir_atom Data items in the CHEM_LINK_CHIR_ATOM category enumerate the atoms bonded to a chiral atom in a link between two chemical components. 0 1 0 1 1 1 chem_link_chir_atomCategory This property indicates that datablock has a category holder chem_link_chir_atomCategory. chem_link_chir_atomCategory This property indicates that chem_link_chir_atomCategory. has a category chem_link_chir_atom. chem_link_chir_atomItem Abstract datatype property for chem_link_chir_atom items. reference_to_chem_link_chir_atom cross-reference to chem_link_chir_atom. referenced_by_chem_link_chir_atom cross-reference from chem_link_chir_atom. 1 2 This data item indicates whether the atom bonded to a chiral atom is found in the first or the second of the two components connected by the link. chem_link_chir_atom.dev The standard uncertainty (estimated standard deviation) of the position of this atom from the plane defined by all of the atoms in the plane. chem_link_chir_atom.atom_id The ID of an atom bonded to the chiral atom. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense. chem_link_chir_atom.chir_id This data item is a pointer to attribute id in category chem_link_chir in the CHEM_LINK_CHIR category. 0 chem_link_plane Data items in the CHEM_LINK_PLANE category provide identifiers for the planes in a link between two chemical components. The atoms in the plane are specified in the CHEM_LINK_PLANE_ATOM category. 0 1 0 1 1 1 chem_link_planeCategory This property indicates that datablock has a category holder chem_link_planeCategory. chem_link_planeCategory This property indicates that chem_link_planeCategory. has a category chem_link_plane. chem_link_planeItem Abstract datatype property for chem_link_plane items. reference_to_chem_link_plane cross-reference to chem_link_plane. referenced_by_chem_link_plane cross-reference from chem_link_plane. chem_link_plane.number_atoms_all The total number of atoms in the plane. chem_link_plane.number_atoms_nh The number of non-hydrogen atoms in the plane. chem_link_plane.id The value of attribute id in category chem_link_plane must uniquely identify a record in the CHEM_LINK_PLANE list. chem_link_plane.link_id This data item is a pointer to attribute id in category chem_link in the CHEM_LINK category. 0 chem_link_plane_atom Data items in the CHEM_LINK_PLANE_ATOM category enumerate the atoms in a plane in a link between two chemical components. 0 1 1 1 chem_link_plane_atomCategory This property indicates that datablock has a category holder chem_link_plane_atomCategory. chem_link_plane_atomCategory This property indicates that chem_link_plane_atomCategory. has a category chem_link_plane_atom. chem_link_plane_atomItem Abstract datatype property for chem_link_plane_atom items. reference_to_chem_link_plane_atom cross-reference to chem_link_plane_atom. referenced_by_chem_link_plane_atom cross-reference from chem_link_plane_atom. 1 2 This data item indicates whether the atom in a plane is found in the first or the second of the two components connected by the link. chem_link_plane_atom.atom_id The ID of an atom involved in the plane. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense. chem_link_plane_atom.plane_id This data item is a pointer to attribute id in category chem_link_plane in the CHEM_LINK_PLANE category. 0 chem_link_tor Data items in the CHEM_LINK_TOR category record details about the torsion angles in a link between two chemical components. As torsion angles can have more than one target value, the target values are specified in the CHEM_LINK_TOR_VALUE category. 0 1 0 1 0 1 0 1 1 1 1 1 1 1 1 1 1 1 chem_link_torCategory This property indicates that datablock has a category holder chem_link_torCategory. chem_link_torCategory This property indicates that chem_link_torCategory. has a category chem_link_tor. chem_link_torItem Abstract datatype property for chem_link_tor items. reference_to_chem_link_tor cross-reference to chem_link_tor. referenced_by_chem_link_tor cross-reference from chem_link_tor. 1 2 This data item indicates whether atom 1 is found in the first or the second of the two components connected by the link. 1 2 This data item indicates whether atom 2 is found in the first or the second of the two components connected by the link. 1 2 This data item indicates whether atom 3 is found in the first or the second of the two components connected by the link. 1 2 This data item indicates whether atom 4 is found in the first or the second of the two components connected by the link. chem_link_tor.atom_id_1 The ID of the first of the four atoms that define the torsion angle. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense. chem_link_tor.atom_id_2 The ID of the second of the four atoms that define the torsion angle. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense. chem_link_tor.atom_id_3 The ID of the third of the four atoms that define the torsion angle. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense. chem_link_tor.atom_id_4 The ID of the fourth of the four atoms that define the torsion angle. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense. chem_link_tor.id The value of attribute id in category chem_link_tor must uniquely identify a record in the CHEM_LINK_TOR list. chem_link_tor.link_id This data item is a pointer to attribute id in category chem_link in the CHEM_LINK category. 0 chem_link_tor_value Data items in the CHEM_LINK_TOR_VALUE category record details about the target values for the torsion angles enumerated in the CHEM_LINK_TOR list. Target values may be specified as angles in degrees, as a distance between the first and fourth atoms, or both. 1 1 1 1 0 1 0 1 1 chem_link_tor_valueCategory This property indicates that datablock has a category holder chem_link_tor_valueCategory. chem_link_tor_valueCategory This property indicates that chem_link_tor_valueCategory. has a category chem_link_tor_value. chem_link_tor_valueItem Abstract datatype property for chem_link_tor_value items. reference_to_chem_link_tor_value cross-reference to chem_link_tor_value. referenced_by_chem_link_tor_value cross-reference from chem_link_tor_value. chem_link_tor_value.angle A value that should be taken as a potential target value for the torsion angle associated with the specified atoms, expressed in degrees. chem_link_tor_value.angle_esd The standard uncertainty (estimated standard deviation) of attribute angle in category chem_link_tor_value. chem_link_tor_value.dist A value that should be taken as a potential target value for the torsion angle associated with the specified atoms, expressed as the distance between the atoms specified by _chem_link_tor.atom_id_1 and _chem_link_tor.atom_id_4 in the referenced record in the CHEM_LINK_TOR list. Note that the torsion angle cannot be fully specified by a distance (for instance, a torsion angle of -60 degree will yield the same distance as a 60 degree angle). However, the distance specification can be useful for refinement in situations in which the angle is already close to the desired value. chem_link_tor_value.dist_esd The standard uncertainty (estimated standard deviation) of attribute dist in category chem_link_tor_value. chem_link_tor_value.tor_id This data item is a pointer to attribute id in category chem_link_tor in the CHEM_LINK_TOR category. 0 chemical Data items in the CHEMICAL category would not in general be used in a macromolecular CIF. See instead the ENTITY data items. Data items in the CHEMICAL category record details about the composition and chemical properties of the compounds. The formula data items must agree with those that specify the density, unit-cell and Z values. Example 1 - based on data set 9597gaus of Alyea, Ferguson & Kannan [Acta Cryst. (1996), C52, 765-767]. <PDBx:chemicalCategory> <PDBx:chemical entry_id="9597gaus"> <PDBx:name_systematic>trans-bis(tricyclohexylphosphine)tetracarbonylmolybdenum(0)</PDBx:name_systematic> </PDBx:chemical> </PDBx:chemicalCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 chemicalCategory This property indicates that datablock has a category holder chemicalCategory. chemicalCategory This property indicates that chemicalCategory. has a category chemical. chemicalItem Abstract datatype property for chemical items. reference_to_chemical cross-reference to chemical. referenced_by_chemical cross-reference from chemical. rm ad rmad syn unk Necessary conditions for the assignment of attribute absolute_configuration in category chemical are given by H. D. Flack and G. Bernardinelli (1999, 2000). Ref: Flack, H. D. & Bernardinelli, G. (1999). Acta Cryst. A55, 908-915. (http://www.iucr.org/paper?sh0129) Flack, H. D. & Bernardinelli, G. (2000). J. Appl. Cryst. 33, 1143-1148. (http://www.iucr.org/paper?ks0021) chemical.compound_source Description of the source of the compound under study, or of the parent molecule if a simple derivative is studied. This includes the place of discovery for minerals or the actual source of a natural product. From Norilsk (USSR) Extracted from the bark of Cinchona Naturalis chemical.melting_point The temperature in kelvins at which the crystalline solid changes to a liquid. chemical.melting_point_gt A temperature in kelvins above which the melting point (the temperature at which the crystalline solid changes to a liquid) lies. _chemical.melting_point_gt and _chemical.melting_point_lt allow a range of temperatures to be given. attribute melting_point in category chemical should always be used in preference to these two items whenever possible. chemical.melting_point_lt A temperature in kelvins below which the melting point (the temperature at which the crystalline solid changes to a liquid) lies. _chemical.melting_point_gt and _chemical.melting_point_lt allow a range of temperatures to be given. attribute melting_point in category chemical should always be used in preference to these two items whenever possible. chemical.name_common Trivial name by which the compound is commonly known. 1-bromoestradiol chemical.name_mineral Mineral name accepted by the International Mineralogical Association. Use only for natural minerals. See also attribute compound_source in category chemical. chalcopyrite chemical.name_structure_type Commonly used structure-type name. Usually only applied to minerals or inorganic compounds. perovskite sphalerite A15 chemical.name_systematic IUPAC or Chemical Abstracts full name of the compound. 1-bromoestra-1,3,5(10)-triene-3,17\b-diol chemical.optical_rotation The optical rotation in solution of the compound is specified in the following format: '[\a]^TEMP^~WAVE~ = SORT (c = CONC, SOLV)' where: TEMP is the temperature of the measurement in degrees Celsius, WAVE is an indication of the wavelength of the light used for the measurement, CONC is the concentration of the solution given as the mass of the substance in g in 100 ml of solution, SORT is the signed value (preceded by a + or a - sign) of 100.\a/(l.c), where \a is the signed optical rotation in degrees measured in a cell of length l in dm and c is the value of CONC as defined above, and SOLV is the chemical formula of the solvent. [\a]^25^~D~ = +108 (c = 3.42, CHCl~3~) chemical.properties_biological A free-text description of the biological properties of the material. diverse biological activities including use as a laxative and strong antibacterial activity against S. aureus and weak activity against cyclooxygenase-1 (COX-1) antibiotic activity against Bacillus subtilis (ATCC 6051) but no significant activity against Candida albicans (ATCC 14053), Aspergillus flavus (NRRL 6541) and Fusarium verticillioides (NRRL 25457) weakly potent lipoxygenase nonredox inhibitor no influenza A virus sialidase inhibitory and plaque reduction activities low toxicity against Drosophila melanogaster chemical.properties_physical A free-text description of the physical properties of the material. air-sensitive moisture-sensitive hygroscopic deliquescent oxygen-sensitive photo-sensitive pyrophoric semiconductor ferromagnetic at low temperature paramagnetic and thermochromic chemical.temperature_decomposition The temperature in kelvins at which the solid decomposes. 350 chemical.temperature_decomposition_esd The estimated standard deviation of attribute temperature_decomposition in category chemical. chemical.temperature_decomposition_gt A temperature in kelvins above which the solid is known to decompose. attribute temperature_decomposition_gt in category chemical and attribute temperature_decomposition_lt in category chemical allow a range of temperatures to be given. attribute temperature_decomposition in category chemical should always be used in preference to these two items whenever possible. 350 chemical.temperature_decomposition_lt A temperature in kelvins below which the solid is known to decompose. attribute temperature_decomposition_gt in category chemical and attribute temperature_decomposition_lt in category chemical allow a range of temperatures to be given. attribute temperature_decomposition in category chemical should always be used in preference to these two items whenever possible. 350 chemical.temperature_sublimation The temperature in kelvins at which the solid sublimes. 350 chemical.temperature_sublimation_esd The estimated standard deviation of attribute temperature_sublimation in category chemical. chemical.temperature_sublimation_gt A temperature in kelvins above which the solid is known to sublime. attribute temperature_sublimation_gt in category chemical and attribute temperature_sublimation_lt in category chemical allow a range of temperatures to be given. attribute temperature_sublimation in category chemical should always be used in preference to these two items whenever possible. 350 chemical.temperature_sublimation_lt A temperature in kelvins below which the solid is known to sublime. attribute temperature_sublimation_gt in category chemical and attribute temperature_sublimation_lt in category chemical allow a range of temperatures to be given. attribute temperature_sublimation in category chemical should always be used in preference to these two items whenever possible. 350 chemical.entry_id This data item is a pointer to attribute id in category entry in the ENTRY category. 0 chemical_conn_atom Data items in the CHEMICAL_CONN_ATOM category would not, in general, be used in a macromolecular CIF. See instead the ENTITY data items. Data items in the CHEMICAL_CONN_ATOM and CHEMICAL_CONN_BOND categories record details about the two-dimensional (2D) chemical structure of the molecular species. They allow a 2D chemical diagram to be reconstructed for use in a publication or in a database search for structural and substructural relationships. The CHEMICAL_CONN_ATOM data items provide information about the chemical properties of the atoms in the structure. In cases where crystallographic and molecular symmetry elements coincide, they must also contain symmetry-generated atoms, so that the CHEMICAL_CONN_ATOM and CHEMICAL_CONN_BOND data items will always describe a complete chemical entity. Example 1 - based on data set DPTD of Yamin, Suwandi, Fun, Sivakumar & bin Shawkataly [Acta Cryst. (1996), C52, 951-953]. <PDBx:chemical_conn_atomCategory> <PDBx:chemical_conn_atom number="1"> <PDBx:NCA>1</PDBx:NCA> <PDBx:NH>0</PDBx:NH> <PDBx:display_x>.39</PDBx:display_x> <PDBx:display_y>.81</PDBx:display_y> <PDBx:type_symbol>S</PDBx:type_symbol> </PDBx:chemical_conn_atom> <PDBx:chemical_conn_atom number="2"> <PDBx:NCA>2</PDBx:NCA> <PDBx:NH>0</PDBx:NH> <PDBx:display_x>.39</PDBx:display_x> <PDBx:display_y>.96</PDBx:display_y> <PDBx:type_symbol>S</PDBx:type_symbol> </PDBx:chemical_conn_atom> <PDBx:chemical_conn_atom number="3"> <PDBx:NCA>3</PDBx:NCA> <PDBx:NH>0</PDBx:NH> <PDBx:display_x>.14</PDBx:display_x> <PDBx:display_y>.88</PDBx:display_y> <PDBx:type_symbol>N</PDBx:type_symbol> </PDBx:chemical_conn_atom> <PDBx:chemical_conn_atom number="4"> <PDBx:NCA>3</PDBx:NCA> <PDBx:NH>0</PDBx:NH> <PDBx:display_x>.33</PDBx:display_x> <PDBx:display_y>.88</PDBx:display_y> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:chemical_conn_atom> <PDBx:chemical_conn_atom number="5"> <PDBx:NCA>2</PDBx:NCA> <PDBx:NH>2</PDBx:NH> <PDBx:display_x>.11</PDBx:display_x> <PDBx:display_y>.96</PDBx:display_y> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:chemical_conn_atom> <PDBx:chemical_conn_atom number="6"> <PDBx:NCA>2</PDBx:NCA> <PDBx:NH>2</PDBx:NH> <PDBx:display_x>.03</PDBx:display_x> <PDBx:display_y>.96</PDBx:display_y> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:chemical_conn_atom> <PDBx:chemical_conn_atom number="7"> <PDBx:NCA>2</PDBx:NCA> <PDBx:NH>2</PDBx:NH> <PDBx:display_x>.03</PDBx:display_x> <PDBx:display_y>.80</PDBx:display_y> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:chemical_conn_atom> <PDBx:chemical_conn_atom number="8"> <PDBx:NCA>2</PDBx:NCA> <PDBx:NH>2</PDBx:NH> <PDBx:display_x>.11</PDBx:display_x> <PDBx:display_y>.80</PDBx:display_y> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:chemical_conn_atom> <PDBx:chemical_conn_atom number="9"> <PDBx:NCA>1</PDBx:NCA> <PDBx:NH>0</PDBx:NH> <PDBx:display_x>.54</PDBx:display_x> <PDBx:display_y>.81</PDBx:display_y> <PDBx:type_symbol>S</PDBx:type_symbol> </PDBx:chemical_conn_atom> <PDBx:chemical_conn_atom number="10"> <PDBx:NCA>2</PDBx:NCA> <PDBx:NH>0</PDBx:NH> <PDBx:display_x>.54</PDBx:display_x> <PDBx:display_y>.96</PDBx:display_y> <PDBx:type_symbol>S</PDBx:type_symbol> </PDBx:chemical_conn_atom> <PDBx:chemical_conn_atom number="11"> <PDBx:NCA>3</PDBx:NCA> <PDBx:NH>0</PDBx:NH> <PDBx:display_x>.80</PDBx:display_x> <PDBx:display_y>.88</PDBx:display_y> <PDBx:type_symbol>N</PDBx:type_symbol> </PDBx:chemical_conn_atom> <PDBx:chemical_conn_atom number="12"> <PDBx:NCA>3</PDBx:NCA> <PDBx:NH>0</PDBx:NH> <PDBx:display_x>.60</PDBx:display_x> <PDBx:display_y>.88</PDBx:display_y> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:chemical_conn_atom> <PDBx:chemical_conn_atom number="13"> <PDBx:NCA>2</PDBx:NCA> <PDBx:NH>2</PDBx:NH> <PDBx:display_x>.84</PDBx:display_x> <PDBx:display_y>.96</PDBx:display_y> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:chemical_conn_atom> <PDBx:chemical_conn_atom number="14"> <PDBx:NCA>2</PDBx:NCA> <PDBx:NH>2</PDBx:NH> <PDBx:display_x>.91</PDBx:display_x> <PDBx:display_y>.96</PDBx:display_y> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:chemical_conn_atom> <PDBx:chemical_conn_atom number="15"> <PDBx:NCA>2</PDBx:NCA> <PDBx:NH>2</PDBx:NH> <PDBx:display_x>.91</PDBx:display_x> <PDBx:display_y>.80</PDBx:display_y> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:chemical_conn_atom> <PDBx:chemical_conn_atom number="16"> <PDBx:NCA>2</PDBx:NCA> <PDBx:NH>2</PDBx:NH> <PDBx:display_x>.84</PDBx:display_x> <PDBx:display_y>.80</PDBx:display_y> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:chemical_conn_atom> </PDBx:chemical_conn_atomCategory> 0 1 0 1 0 1 0 1 0 1 1 1 1 chemical_conn_atomCategory This property indicates that datablock has a category holder chemical_conn_atomCategory. chemical_conn_atomCategory This property indicates that chemical_conn_atomCategory. has a category chemical_conn_atom. chemical_conn_atomItem Abstract datatype property for chemical_conn_atom items. reference_to_chemical_conn_atom cross-reference to chemical_conn_atom. referenced_by_chemical_conn_atom cross-reference from chemical_conn_atom. chemical_conn_atom.NCA The number of connected atoms excluding terminal hydrogen atoms. chemical_conn_atom.NH The total number of hydrogen atoms attached to this atom, regardless of whether they are included in the refinement or the ATOM_SITE list. This number is the same as attribute attached_hydrogens in category atom_site only if none of the hydrogen atoms appear in the ATOM_SITE list. chemical_conn_atom.charge The net integer charge assigned to this atom. This is the formal charge assignment normally found in chemical diagrams. for an ammonium nitrogen 1 for a chloride ion -1 chemical_conn_atom.display_x The 2D Cartesian x coordinate of the position of this atom in a recognizable chemical diagram. The coordinate origin is at the lower left corner, the x axis is horizontal and the y axis is vertical. The coordinates must lie in the range 0.0 to 1.0. These coordinates can be obtained from projections of a suitable uncluttered view of the molecular structure. chemical_conn_atom.display_y The 2D Cartesian y coordinate of the position of this atom in a recognizable chemical diagram. The coordinate origin is at the lower left corner, the x axis is horizontal and the y axis is vertical. The coordinates must lie in the range 0.0 to 1.0. These coordinates can be obtained from projections of a suitable uncluttered view of the molecular structure. chemical_conn_atom.type_symbol This data item is a pointer to attribute symbol in category atom_type in the ATOM_TYPE category. chemical_conn_atom.number The chemical sequence number to be associated with this atom. Within an ATOM_SITE list, this number must match one of the attribute chemical_conn_number in category atom_site values. 0 chemical_conn_bond Data items in the CHEMICAL_CONN_BOND category would not, in general, be used in a macromolecular CIF. See instead the ENTITY data items. Data items in the CHEMICAL_CONN_ATOM and CHEMICAL_CONN_BOND categories record details about the two-dimensional (2D) chemical structure of the molecular species. They allow a 2D chemical diagram to be reconstructed for use in a publication or in a database search for structural and substructural relationships. The CHEMICAL_CONN_BOND data items specify the connections between the atoms in the CHEMICAL_CONN_ATOM list and the nature of the chemical bond between these atoms. Example 1 - based on data set DPTD of Yamin, Suwandi, Fun, Sivakumar & bin Shawkataly [Acta Cryst. (1996), C52, 951-953]. <PDBx:chemical_conn_bondCategory> <PDBx:chemical_conn_bond atom_1="4" atom_2="1"> <PDBx:type>doub</PDBx:type> </PDBx:chemical_conn_bond> <PDBx:chemical_conn_bond atom_1="4" atom_2="3"> <PDBx:type>sing</PDBx:type> </PDBx:chemical_conn_bond> <PDBx:chemical_conn_bond atom_1="4" atom_2="2"> <PDBx:type>sing</PDBx:type> </PDBx:chemical_conn_bond> <PDBx:chemical_conn_bond atom_1="5" atom_2="3"> <PDBx:type>sing</PDBx:type> </PDBx:chemical_conn_bond> <PDBx:chemical_conn_bond atom_1="6" atom_2="5"> <PDBx:type>sing</PDBx:type> </PDBx:chemical_conn_bond> <PDBx:chemical_conn_bond atom_1="7" atom_2="6"> <PDBx:type>sing</PDBx:type> </PDBx:chemical_conn_bond> <PDBx:chemical_conn_bond atom_1="8" atom_2="7"> <PDBx:type>sing</PDBx:type> </PDBx:chemical_conn_bond> <PDBx:chemical_conn_bond atom_1="8" atom_2="3"> <PDBx:type>sing</PDBx:type> </PDBx:chemical_conn_bond> <PDBx:chemical_conn_bond atom_1="10" atom_2="2"> <PDBx:type>sing</PDBx:type> </PDBx:chemical_conn_bond> <PDBx:chemical_conn_bond atom_1="12" atom_2="9"> <PDBx:type>doub</PDBx:type> </PDBx:chemical_conn_bond> <PDBx:chemical_conn_bond atom_1="12" atom_2="11"> <PDBx:type>sing</PDBx:type> </PDBx:chemical_conn_bond> <PDBx:chemical_conn_bond atom_1="12" atom_2="10"> <PDBx:type>sing</PDBx:type> </PDBx:chemical_conn_bond> <PDBx:chemical_conn_bond atom_1="13" atom_2="11"> <PDBx:type>sing</PDBx:type> </PDBx:chemical_conn_bond> <PDBx:chemical_conn_bond atom_1="14" atom_2="13"> <PDBx:type>sing</PDBx:type> </PDBx:chemical_conn_bond> <PDBx:chemical_conn_bond atom_1="15" atom_2="14"> <PDBx:type>sing</PDBx:type> </PDBx:chemical_conn_bond> <PDBx:chemical_conn_bond atom_1="16" atom_2="15"> <PDBx:type>sing</PDBx:type> </PDBx:chemical_conn_bond> <PDBx:chemical_conn_bond atom_1="16" atom_2="11"> <PDBx:type>sing</PDBx:type> </PDBx:chemical_conn_bond> <PDBx:chemical_conn_bond atom_1="17" atom_2="5"> <PDBx:type>sing</PDBx:type> </PDBx:chemical_conn_bond> <PDBx:chemical_conn_bond atom_1="18" atom_2="5"> <PDBx:type>sing</PDBx:type> </PDBx:chemical_conn_bond> <PDBx:chemical_conn_bond atom_1="19" atom_2="6"> <PDBx:type>sing</PDBx:type> </PDBx:chemical_conn_bond> <PDBx:chemical_conn_bond atom_1="20" atom_2="6"> <PDBx:type>sing</PDBx:type> </PDBx:chemical_conn_bond> <PDBx:chemical_conn_bond atom_1="21" atom_2="7"> <PDBx:type>sing</PDBx:type> </PDBx:chemical_conn_bond> <PDBx:chemical_conn_bond atom_1="22" atom_2="7"> <PDBx:type>sing</PDBx:type> </PDBx:chemical_conn_bond> <PDBx:chemical_conn_bond atom_1="23" atom_2="8"> <PDBx:type>sing</PDBx:type> </PDBx:chemical_conn_bond> <PDBx:chemical_conn_bond atom_1="24" atom_2="8"> <PDBx:type>sing</PDBx:type> </PDBx:chemical_conn_bond> <PDBx:chemical_conn_bond atom_1="25" atom_2="13"> <PDBx:type>sing</PDBx:type> </PDBx:chemical_conn_bond> <PDBx:chemical_conn_bond atom_1="26" atom_2="13"> <PDBx:type>sing</PDBx:type> </PDBx:chemical_conn_bond> <PDBx:chemical_conn_bond atom_1="27" atom_2="14"> <PDBx:type>sing</PDBx:type> </PDBx:chemical_conn_bond> <PDBx:chemical_conn_bond atom_1="28" atom_2="14"> <PDBx:type>sing</PDBx:type> </PDBx:chemical_conn_bond> <PDBx:chemical_conn_bond atom_1="29" atom_2="15"> <PDBx:type>sing</PDBx:type> </PDBx:chemical_conn_bond> <PDBx:chemical_conn_bond atom_1="30" atom_2="15"> <PDBx:type>sing</PDBx:type> </PDBx:chemical_conn_bond> <PDBx:chemical_conn_bond atom_1="31" atom_2="16"> <PDBx:type>sing</PDBx:type> </PDBx:chemical_conn_bond> <PDBx:chemical_conn_bond atom_1="32" atom_2="16"> <PDBx:type>sing</PDBx:type> </PDBx:chemical_conn_bond> </PDBx:chemical_conn_bondCategory> 0 1 1 1 chemical_conn_bondCategory This property indicates that datablock has a category holder chemical_conn_bondCategory. chemical_conn_bondCategory This property indicates that chemical_conn_bondCategory. has a category chemical_conn_bond. chemical_conn_bondItem Abstract datatype property for chemical_conn_bond items. reference_to_chemical_conn_bond cross-reference to chemical_conn_bond. referenced_by_chemical_conn_bond cross-reference from chemical_conn_bond. sing doub trip quad arom poly delo pi The chemical bond type associated with the connection between the two sites attribute atom_1 in category chemical_conn_bond and attribute atom_2 in category chemical_conn_bond. chemical_conn_bond.atom_1 This data item is a pointer to attribute number in category chemical_conn_atom in the CHEMICAL_CONN_ATOM category. chemical_conn_bond.atom_2 This data item is a pointer to attribute number in category chemical_conn_atom in the CHEMICAL_CONN_ATOM category. 0 chemical_formula Data items in the CHEMICAL_FORMULA category would not, in general, be used in a macromolecular CIF. See instead the ENTITY data items. Data items in the CHEMICAL_FORMULA category specify the composition and chemical properties of the compound. The formula data items must agree with those that specify the density, unit-cell and Z values. The following rules apply to the construction of the data items _chemical_formula.analytical, _chemical_formula.structural and attribute sum in category chemical_formula. For the data item attribute moiety in category chemical_formula, the formula construction is broken up into residues or moieties, i.e. groups of atoms that form a molecular unit or molecular ion. The rules given below apply within each moiety but different requirements apply to the way that moieties are connected (see attribute moiety). in category chemical_formula (1) Only recognized element symbols may be used. (2) Each element symbol is followed by a 'count' number. A count of '1' may be omitted. (3) A space or parenthesis must separate each cluster of (element symbol + count). (4) Where a group of elements is enclosed in parentheses, the multiplier for the group must follow the closing parenthesis. That is, all element and group multipliers are assumed to be printed as subscripted numbers. (An exception to this rule exists for attribute moiety in category chemical_formula formulae where pre- and post-multipliers are permitted for molecular units.) (5) Unless the elements are ordered in a manner that corresponds to their chemical structure, as in attribute structural in category chemical_formula, the order of the elements within any group or moiety should be: C, then H, then the other elements in alphabetical order of their symbol. This is the 'Hill' system used by Chemical Abstracts. This ordering is used in _chemical_formula.moiety and _chemical_formula.sum. Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. <PDBx:chemical_formulaCategory> <PDBx:chemical_formula entry_id="TOZ"> <PDBx:moiety>C18 H25 N O3</PDBx:moiety> <PDBx:sum>C18 H25 N O3</PDBx:sum> <PDBx:weight>303.40</PDBx:weight> </PDBx:chemical_formula> </PDBx:chemical_formulaCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 chemical_formulaCategory This property indicates that datablock has a category holder chemical_formulaCategory. chemical_formulaCategory This property indicates that chemical_formulaCategory. has a category chemical_formula. chemical_formulaItem Abstract datatype property for chemical_formula items. reference_to_chemical_formula cross-reference to chemical_formula. referenced_by_chemical_formula cross-reference from chemical_formula. chemical_formula.analytical Formula determined by standard chemical analysis including trace elements. See the CHEMICAL_FORMULA category description for rules for writing chemical formulae. Parentheses are used only for standard uncertainties (estimated standard deviations). Fe2.45(2) Ni1.60(3) S4 chemical_formula.iupac Formula expressed in conformance with IUPAC rules for inorganic and metal-organic compounds where these conflict with the rules for any other CHEMICAL_FORMULA entries. Typically used for formatting a formula in accordance with journal rules. This should appear in the data block in addition to the most appropriate of the other CHEMICAL_FORMULA data names. Ref: IUPAC (1990). Nomenclature of Inorganic Chemistry. Oxford: Blackwell Scientific Publications. [Co Re (C12 H22 P)2 (C O)6].0.5C H3 O H chemical_formula.moiety Formula with each discrete bonded residue or ion shown as a separate moiety. See the CHEMICAL_FORMULA category description for rules for writing chemical formulae. In addition to the general formulae requirements, the following rules apply: (1) Moieties are separated by commas ','. (2) The order of elements within a moiety follows general rule (5) in the CHEMICAL_FORMULA category description. (3) Parentheses are not used within moieties but may surround a moiety. Parentheses may not be nested. (4) Charges should be placed at the end of the moiety. The charge '+' or '-' may be preceded by a numerical multiplier and should be separated from the last (element symbol + count) by a space. Pre- or post-multipliers may be used for individual moieties. C7 H4 Cl Hg N O3 S C12 H17 N4 O S 1+, C6 H2 N3 O7 1- C12 H16 N2 O6, 5(H2 O1) (Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O) chemical_formula.structural See the CHEMICAL_FORMULA category description for the rules for writing chemical formulae for inorganics, organometallics, metal complexes etc., in which bonded groups are preserved as discrete entities within parentheses, with post-multipliers as required. The order of the elements should give as much information as possible about the chemical structure. Parentheses may be used and nested as required. This formula should correspond to the structure as actually reported, i.e. trace elements not included in atom-type and atom-site data should not be included in this formula (see also attribute analytical) in category chemical_formula. Ca ((Cl O3)2 O)2 (H2 O)6 (Pt (N H3)2 (C5 H7 N3 O)2) (Cl O4)2 chemical_formula.sum See the CHEMICAL_FORMULA category description for the rules for writing chemical formulae in which all discrete bonded residues and ions are summed over the constituent elements, following the ordering given in general rule (5) in the CHEMICAL_FORMULA category description. Parentheses are not normally used. C18 H19 N7 O8 S chemical_formula.weight Formula mass in daltons. This mass should correspond to the formulae given under attribute structural, in category chemical_formula _chemical_formula.moiety or _chemical_formula.sum and, together with the Z value and cell parameters, should yield the density given as attribute density_diffrn in category exptl_crystal. chemical_formula.weight_meas Formula mass in daltons measured by a non-diffraction experiment. chemical_formula.entry_id This data item is a pointer to attribute id in category entry in the ENTRY category. 0 citation Data items in the CITATION category record details about the literature cited as being relevant to the contents of the data block. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:citationCategory> <PDBx:citation id="primary"> <PDBx:book_id_ISBN xsi:nil="true" /> <PDBx:book_publisher xsi:nil="true" /> <PDBx:book_title xsi:nil="true" /> <PDBx:coordinate_linkage>yes</PDBx:coordinate_linkage> <PDBx:country>US</PDBx:country> <PDBx:details> The publication that directly relates to this coordinate set.</PDBx:details> <PDBx:journal_abbrev>J. Biol. Chem.</PDBx:journal_abbrev> <PDBx:journal_id_ASTM>HBCHA3</PDBx:journal_id_ASTM> <PDBx:journal_id_CSD>071</PDBx:journal_id_CSD> <PDBx:journal_id_ISSN>0021-9258</PDBx:journal_id_ISSN> <PDBx:journal_issue xsi:nil="true" /> <PDBx:journal_volume>265</PDBx:journal_volume> <PDBx:page_first>14209</PDBx:page_first> <PDBx:page_last>14219</PDBx:page_last> <PDBx:title> Crystallographic analysis of a complex between human immunodeficiency virus type 1 protease and acetyl-pepstatin at 2.0-Angstroms resolution.</PDBx:title> <PDBx:year>1990</PDBx:year> </PDBx:citation> <PDBx:citation id="2"> <PDBx:book_id_ISBN xsi:nil="true" /> <PDBx:book_publisher xsi:nil="true" /> <PDBx:book_title xsi:nil="true" /> <PDBx:coordinate_linkage>no</PDBx:coordinate_linkage> <PDBx:country>UK</PDBx:country> <PDBx:details> Determination of the structure of the unliganded enzyme.</PDBx:details> <PDBx:journal_abbrev>Nature</PDBx:journal_abbrev> <PDBx:journal_id_ASTM>NATUAS</PDBx:journal_id_ASTM> <PDBx:journal_id_CSD>006</PDBx:journal_id_CSD> <PDBx:journal_id_ISSN>0028-0836</PDBx:journal_id_ISSN> <PDBx:journal_issue xsi:nil="true" /> <PDBx:journal_volume>337</PDBx:journal_volume> <PDBx:page_first>615</PDBx:page_first> <PDBx:page_last>619</PDBx:page_last> <PDBx:title> Three-dimensional structure of aspartyl-protease from human immunodeficiency virus HIV-1.</PDBx:title> <PDBx:year>1989</PDBx:year> </PDBx:citation> <PDBx:citation id="3"> <PDBx:book_id_ISBN xsi:nil="true" /> <PDBx:book_publisher xsi:nil="true" /> <PDBx:book_title xsi:nil="true" /> <PDBx:coordinate_linkage>no</PDBx:coordinate_linkage> <PDBx:country>US</PDBx:country> <PDBx:details> Crystallization of the unliganded enzyme.</PDBx:details> <PDBx:journal_abbrev>J. Biol. Chem.</PDBx:journal_abbrev> <PDBx:journal_id_ASTM>HBCHA3</PDBx:journal_id_ASTM> <PDBx:journal_id_CSD>071</PDBx:journal_id_CSD> <PDBx:journal_id_ISSN>0021-9258</PDBx:journal_id_ISSN> <PDBx:journal_issue xsi:nil="true" /> <PDBx:journal_volume>264</PDBx:journal_volume> <PDBx:page_first>1919</PDBx:page_first> <PDBx:page_last>1921</PDBx:page_last> <PDBx:title> Crystallization of the aspartylprotease from human immunodeficiency virus, HIV-1.</PDBx:title> <PDBx:year>1989</PDBx:year> </PDBx:citation> <PDBx:citation id="4"> <PDBx:book_id_ISBN xsi:nil="true" /> <PDBx:book_publisher xsi:nil="true" /> <PDBx:book_title xsi:nil="true" /> <PDBx:coordinate_linkage>no</PDBx:coordinate_linkage> <PDBx:country>US</PDBx:country> <PDBx:details> Expression and purification of the enzyme.</PDBx:details> <PDBx:journal_abbrev>J. Biol. Chem.</PDBx:journal_abbrev> <PDBx:journal_id_ASTM>HBCHA3</PDBx:journal_id_ASTM> <PDBx:journal_id_CSD>071</PDBx:journal_id_CSD> <PDBx:journal_id_ISSN>0021-9258</PDBx:journal_id_ISSN> <PDBx:journal_issue xsi:nil="true" /> <PDBx:journal_volume>264</PDBx:journal_volume> <PDBx:page_first>2307</PDBx:page_first> <PDBx:page_last>2312</PDBx:page_last> <PDBx:title> Human immunodeficiency virus protease. Bacterial expression and characterization of the purified aspartic protease.</PDBx:title> <PDBx:year>1989</PDBx:year> </PDBx:citation> </PDBx:citationCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 citationCategory This property indicates that datablock has a category holder citationCategory. citationCategory This property indicates that citationCategory. has a category citation. citationItem Abstract datatype property for citation items. reference_to_citation cross-reference to citation. referenced_by_citation cross-reference from citation. citation.abstract Abstract for the citation. This is used most when the citation is extracted from a bibliographic database that contains full text or abstract information. citation.abstract_id_CAS The Chemical Abstracts Service (CAS) abstract identifier; relevant for journal articles. citation.book_id_ISBN The International Standard Book Number (ISBN) code assigned to the book cited; relevant for books or book chapters. citation.book_publisher The name of the publisher of the citation; relevant for books or book chapters. John Wiley and Sons citation.book_publisher_city The location of the publisher of the citation; relevant for books or book chapters. London citation.book_title The title of the book in which the citation appeared; relevant for books or book chapters. no n yes y attribute coordinate_linkage in category citation states whether this citation is concerned with precisely the set of coordinates given in the data block. If, for instance, the publication described the same structure, but the coordinates had undergone further refinement prior to the creation of the data block, the value of this data item would be 'no'. citation.country The country/region of publication; relevant for books and book chapters. citation.database_id_CSD Identifier ('refcode') of the database record in the Cambridge Structural Database that contains details of the cited structure. LEKKUH citation.database_id_Medline Accession number used by Medline to categorize a specific bibliographic entry. 89064067 citation.details A description of special aspects of the relationship of the contents of the data block to the literature item cited. citation relates to this precise coordinate set citation relates to earlier low-resolution structure citation relates to further refinement of structure reported in citation 2 citation.journal_abbrev Abbreviated name of the cited journal as given in the Chemical Abstracts Service Source Index. J. Mol. Biol. citation.journal_full Full name of the cited journal; relevant for journal articles. Journal of Molecular Biology citation.journal_id_ASTM The American Society for Testing and Materials (ASTM) code assigned to the journal cited (also referred to as the CODEN designator of the Chemical Abstracts Service); relevant for journal articles. citation.journal_id_CSD The Cambridge Structural Database (CSD) code assigned to the journal cited; relevant for journal articles. This is also the system used at the Protein Data Bank (PDB). 0070 citation.journal_id_ISSN The International Standard Serial Number (ISSN) code assigned to the journal cited; relevant for journal articles. citation.journal_issue Issue number of the journal cited; relevant for journal articles. 2 citation.journal_volume Volume number of the journal cited; relevant for journal articles. 174 citation.language Language in which the cited article is written. German citation.page_first The first page of the citation; relevant for journal articles, books and book chapters. citation.page_last The last page of the citation; relevant for journal articles, books and book chapters. citation.pdbx_database_id_DOI Document Object Identifier used by doi.org to uniquely specify bibliographic entry. 10.2345/S1384107697000225 citation.pdbx_database_id_PubMed Ascession number used by PubMed to categorize a specific bibliographic entry. 12627512 citation.pdbx_database_id_patent If citation is a patent, the accession issued by a patent office. citation.title The title of the citation; relevant for journal articles, books and book chapters. Structure of diferric duck ovotransferrin at 2.35 Angstroms resolution. Y N Flag to indicate that this citation will not be published. citation.year The year of the citation; relevant for journal articles, books and book chapters. 1984 citation.id The value of attribute id in category citation must uniquely identify a record in the CITATION list. The attribute id in category citation 'primary' should be used to indicate the citation that the author(s) consider to be the most pertinent to the contents of the data block. Note that this item need not be a number; it can be any unique identifier. primary 1 2 0 citation_author Data items in the CITATION_AUTHOR category record details about the authors associated with the citations in the CITATION list. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:citation_authorCategory> <PDBx:citation_author citation_id="primary" name="Fitzgerald, P.M.D." ordinal="1"></PDBx:citation_author> <PDBx:citation_author citation_id="primary" name="McKeever, B.M." ordinal="2"></PDBx:citation_author> <PDBx:citation_author citation_id="primary" name="Van Middlesworth, J.F." ordinal="3"></PDBx:citation_author> <PDBx:citation_author citation_id="primary" name="Springer, J.P." ordinal="4"></PDBx:citation_author> <PDBx:citation_author citation_id="primary" name="Heimbach, J.C." ordinal="5"></PDBx:citation_author> <PDBx:citation_author citation_id="primary" name="Leu, C.-T." ordinal="6"></PDBx:citation_author> <PDBx:citation_author citation_id="primary" name="Herber, W.K." ordinal="7"></PDBx:citation_author> <PDBx:citation_author citation_id="primary" name="Dixon, R.A.F." ordinal="8"></PDBx:citation_author> <PDBx:citation_author citation_id="primary" name="Darke, P.L." ordinal="9"></PDBx:citation_author> <PDBx:citation_author citation_id="2" name="Navia, M.A." ordinal="1"></PDBx:citation_author> <PDBx:citation_author citation_id="2" name="Fitzgerald, P.M.D." ordinal="2"></PDBx:citation_author> <PDBx:citation_author citation_id="2" name="McKeever, B.M." ordinal="3"></PDBx:citation_author> <PDBx:citation_author citation_id="2" name="Leu, C.-T." ordinal="4"></PDBx:citation_author> <PDBx:citation_author citation_id="2" name="Heimbach, J.C." ordinal="5"></PDBx:citation_author> <PDBx:citation_author citation_id="2" name="Herber, W.K." ordinal="6"></PDBx:citation_author> <PDBx:citation_author citation_id="2" name="Sigal, I.S." ordinal="7"></PDBx:citation_author> <PDBx:citation_author citation_id="2" name="Darke, P.L." ordinal="8"></PDBx:citation_author> <PDBx:citation_author citation_id="2" name="Springer, J.P." ordinal="9"></PDBx:citation_author> <PDBx:citation_author citation_id="3" name="McKeever, B.M." ordinal="1"></PDBx:citation_author> <PDBx:citation_author citation_id="3" name="Navia, M.A." ordinal="2"></PDBx:citation_author> <PDBx:citation_author citation_id="3" name="Fitzgerald, P.M.D." ordinal="3"></PDBx:citation_author> <PDBx:citation_author citation_id="3" name="Springer, J.P." ordinal="4"></PDBx:citation_author> <PDBx:citation_author citation_id="3" name="Leu, C.-T." ordinal="5"></PDBx:citation_author> <PDBx:citation_author citation_id="3" name="Heimbach, J.C." ordinal="6"></PDBx:citation_author> <PDBx:citation_author citation_id="3" name="Herber, W.K." ordinal="7"></PDBx:citation_author> <PDBx:citation_author citation_id="3" name="Sigal, I.S." ordinal="8"></PDBx:citation_author> <PDBx:citation_author citation_id="3" name="Darke, P.L." ordinal="9"></PDBx:citation_author> <PDBx:citation_author citation_id="4" name="Darke, P.L." ordinal="1"></PDBx:citation_author> <PDBx:citation_author citation_id="4" name="Leu, C.-T." ordinal="2"></PDBx:citation_author> <PDBx:citation_author citation_id="4" name="Davis, L.J." ordinal="3"></PDBx:citation_author> <PDBx:citation_author citation_id="4" name="Heimbach, J.C." ordinal="4"></PDBx:citation_author> <PDBx:citation_author citation_id="4" name="Diehl, R.E." ordinal="5"></PDBx:citation_author> <PDBx:citation_author citation_id="4" name="Hill, W.S." ordinal="6"></PDBx:citation_author> <PDBx:citation_author citation_id="4" name="Dixon, R.A.F." ordinal="7"></PDBx:citation_author> <PDBx:citation_author citation_id="4" name="Sigal, I.S." ordinal="8"></PDBx:citation_author> </PDBx:citation_authorCategory> 0 1 1 1 1 citation_authorCategory This property indicates that datablock has a category holder citation_authorCategory. citation_authorCategory This property indicates that citation_authorCategory. has a category citation_author. citation_authorItem Abstract datatype property for citation_author items. reference_to_citation_author cross-reference to citation_author. referenced_by_citation_author cross-reference from citation_author. citation_author.identifier_ORCID The Open Researcher and Contributor ID (ORCID). 0000-0002-6681-547X citation_author.citation_id This data item is a pointer to attribute id in category citation in the CITATION category. citation_author.name Name of an author of the citation; relevant for journal articles, books and book chapters. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s). Bleary, Percival R. O'Neil, F.K. Van den Bossche, G. Yang, D.-L. Simonov, Yu.A citation_author.ordinal This data item defines the order of the author's name in the list of authors of a citation. 0 citation_editor Data items in the CITATION_EDITOR category record details about the editors associated with the books or book chapters cited in the CITATION list. Example 1 - hypothetical example. <PDBx:citation_editorCategory> <PDBx:citation_editor citation_id="5" name="McKeever, B.M."></PDBx:citation_editor> <PDBx:citation_editor citation_id="5" name="Navia, M.A."></PDBx:citation_editor> <PDBx:citation_editor citation_id="5" name="Fitzgerald, P.M.D."></PDBx:citation_editor> <PDBx:citation_editor citation_id="5" name="Springer, J.P."></PDBx:citation_editor> </PDBx:citation_editorCategory> 0 1 1 1 citation_editorCategory This property indicates that datablock has a category holder citation_editorCategory. citation_editorCategory This property indicates that citation_editorCategory. has a category citation_editor. citation_editorItem Abstract datatype property for citation_editor items. reference_to_citation_editor cross-reference to citation_editor. referenced_by_citation_editor cross-reference from citation_editor. citation_editor.ordinal This data item defines the order of the editor's name in the list of editors of a citation. citation_editor.citation_id This data item is a pointer to attribute id in category citation in the CITATION category. citation_editor.name Names of an editor of the citation; relevant for books and book chapters. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s). Bleary, Percival R. O'Neil, F.K. Van den Bossche, G. Yang, D.-L. Simonov, Yu.A 0 computing Data items in the COMPUTING category record details about the computer programs used in the crystal structure analysis. Data items in this category would not, in general, be used in a macromolecular CIF. The category SOFTWARE, which allows a more detailed description of computer programs and their attributes to be given, would be used instead. Example 1 - Rodr\'iguez-Romera, Ruiz-P\'erez & Solans [Acta Cryst. (1996), C52, 1415-1417]. <PDBx:computingCategory> <PDBx:computing entry_id="1ABC"> <PDBx:cell_refinement>CAD-4 (Enraf-Nonius, 1989)</PDBx:cell_refinement> <PDBx:data_collection>CAD-4 (Enraf-Nonius, 1989)</PDBx:data_collection> <PDBx:data_reduction>CFEO (Solans, 1978)</PDBx:data_reduction> <PDBx:molecular_graphics>ORTEPII (Johnson, 1976)</PDBx:molecular_graphics> <PDBx:publication_material>PARST (Nardelli, 1983)</PDBx:publication_material> <PDBx:structure_refinement>SHELXL93 (Sheldrick, 1993)</PDBx:structure_refinement> <PDBx:structure_solution>SHELXS86 (Sheldrick, 1990)</PDBx:structure_solution> </PDBx:computing> </PDBx:computingCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 computingCategory This property indicates that datablock has a category holder computingCategory. computingCategory This property indicates that computingCategory. has a category computing. computingItem Abstract datatype property for computing items. reference_to_computing cross-reference to computing. referenced_by_computing cross-reference from computing. computing.cell_refinement Software used for cell refinement. Give the program or package name and a brief reference. CAD4 (Enraf-Nonius, 1989) computing.data_collection Software used for data collection. Give the program or package name and a brief reference. CAD4 (Enraf-Nonius, 1989) computing.data_reduction Software used for data reduction. Give the program or package name and a brief reference. DIFDAT, SORTRF, ADDREF (Hall & Stewart, 1990) computing.molecular_graphics Software used for molecular graphics. Give the program or package name and a brief reference. FRODO (Jones, 1986), ORTEP (Johnson, 1965) computing.pdbx_data_reduction_ds Program/package name for data reduction/data scaling computing.pdbx_data_reduction_ii Program/package name for data reduction/intensity integration software computing.pdbx_structure_refinement_method Program/package name for structure refinement method. computing.publication_material Software used for generating material for publication. Give the program or package name and a brief reference. computing.structure_refinement Software used for refinement of the structure. Give the program or package name and a brief reference. SHELX85 (Sheldrick, 1985) X-PLOR (Brunger, 1992) computing.structure_solution Software used for solution of the structure. Give the program or package name and a brief reference. SHELX85 (Sheldrick, 1985) computing.entry_id This data item is a pointer to attribute id in category entry in the ENTRY category. 0 database Data items in the DATABASE category have been superseded by data items in the DATABASE_2 category. They are included here only for compliance with older CIFs. 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 databaseCategory This property indicates that datablock has a category holder databaseCategory. databaseCategory This property indicates that databaseCategory. has a category database. databaseItem Abstract datatype property for database items. reference_to_database cross-reference to database. referenced_by_database cross-reference from database. database.CSD_history A history of changes made by the Cambridge Crystallographic Data Centre and incorporated into the Cambridge Structural Database (CSD). database.code_CAS The code assigned by Chemical Abstracts. database.code_CSD The code assigned by the Cambridge Structural Database. database.code_ICSD The code assigned by the Inorganic Crystal Structure Database. database.code_MDF The code assigned by the Metals Data File. database.code_NBS The code assigned by the NBS (NIST) Crystal Data Database. database.code_PDB The code assigned by the Protein Data Bank. database.code_PDF The code assigned by the Powder Diffraction File (JCPDS/ICDD). database.code_depnum_ccdc_archive Deposition numbers assigned by the Cambridge Crystallographic Data Centre (CCDC) to files containing structural information archived by the CCDC. database.code_depnum_ccdc_fiz Deposition numbers assigned by the Fachinformationszentrum Karlsruhe (FIZ) to files containing structural information archived by the Cambridge Crystallographic Data Centre (CCDC). database.code_depnum_ccdc_journal Deposition numbers assigned by various journals to files containing structural information archived by the Cambridge Crystallographic Data Centre (CCDC). database.journal_ASTM The ASTM CODEN designator for a journal as given in the Chemical Source List maintained by the Chemical Abstracts Service. database.journal_CSD The journal code used in the Cambridge Structural Database. database.pdbx_code_NDB The code assigned by the NDB. BDL001 database.pdbx_code_PDB The code assigned by the PDB. 1BNA database.pdbx_related_codes_PDB The codes of related PDB entries. 1NK1,1NK2 database.entry_id This data item is a pointer to attribute id in category entry in the ENTRY category. 0 database_2 Data items in the DATABASE_2 category record details about the database identifiers of the data block. These data items are assigned by database managers and should only appear in a data block if they originate from that source. The name of this category, DATABASE_2, arose because the category name DATABASE was already in use in the core CIF dictionary, but was used differently from the way it needed to be used in the mmCIF dictionary. Since CIF data names cannot be changed once they have been adopted, a new category had to be created. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:database_2Category> <PDBx:database_2 database_code="5HVP" database_id="PDB"></PDBx:database_2> </PDBx:database_2Category> 0 1 0 1 1 1 database_2Category This property indicates that datablock has a category holder database_2Category. database_2Category This property indicates that database_2Category. has a category database_2. database_2Item Abstract datatype property for database_2 items. reference_to_database_2 cross-reference to database_2. referenced_by_database_2 cross-reference from database_2. database_2.pdbx_DOI Document Object Identifier (DOI) for this entry registered with http://crossref.org. 10.2210/pdb6lu7/pdb database_2.pdbx_database_accession Extended accession code issued for for attribute database_code in category database_2 assigned by the database identified in attribute database_id in category database_2. pdb_00006lu7 database_2.database_code The code assigned by the database identified in attribute database_id in category database_2. 1ABC ABCDEF AlphaFoldDB CAS CSD EMDB ICSD ModelArchive MDF MODBASE NDB NBS PDB PDB-Dev PDF RCSB SWISS-MODEL_REPOSITORY EBI PDBE BMRB WWPDB PDB_ACC An abbreviation that identifies the database. 0 database_PDB_caveat Data items in the DATABASE_PDB_CAVEAT category record details about features of the data block flagged as 'caveats' by the Protein Data Bank (PDB). These data items are included only for consistency with PDB format files. They should appear in a data block only if that data block was created by reformatting a PDB format file. Example 1 - hypothetical example. <PDBx:database_PDB_caveatCategory> <PDBx:database_PDB_caveat id="1"> <PDBx:text> THE CRYSTAL TRANSFORMATION IS IN ERROR BUT IS</PDBx:text> </PDBx:database_PDB_caveat> <PDBx:database_PDB_caveat id="2"> <PDBx:text> UNCORRECTABLE AT THIS TIME</PDBx:text> </PDBx:database_PDB_caveat> </PDBx:database_PDB_caveatCategory> 0 1 1 database_PDB_caveatCategory This property indicates that datablock has a category holder database_PDB_caveatCategory. database_PDB_caveatCategory This property indicates that database_PDB_caveatCategory. has a category database_PDB_caveat. database_PDB_caveatItem Abstract datatype property for database_PDB_caveat items. reference_to_database_PDB_caveat cross-reference to database_PDB_caveat. referenced_by_database_PDB_caveat cross-reference from database_PDB_caveat. database_PDB_caveat.text The full text of the PDB caveat record. database_PDB_caveat.id A unique identifier for the PDB caveat record. 0 database_PDB_matrix The DATABASE_PDB_MATRIX category provides placeholders for transformation matrices and vectors used by the Protein Data Bank (PDB). These data items are included only for consistency with older PDB format files. They should appear in a data block only if that data block was created by reformatting a PDB format file. 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 database_PDB_matrixCategory This property indicates that datablock has a category holder database_PDB_matrixCategory. database_PDB_matrixCategory This property indicates that database_PDB_matrixCategory. has a category database_PDB_matrix. database_PDB_matrixItem Abstract datatype property for database_PDB_matrix items. reference_to_database_PDB_matrix cross-reference to database_PDB_matrix. referenced_by_database_PDB_matrix cross-reference from database_PDB_matrix. database_PDB_matrix.origx11 The [1][1] element of the PDB ORIGX matrix. database_PDB_matrix.origx12 The [1][2] element of the PDB ORIGX matrix. database_PDB_matrix.origx13 The [1][3] element of the PDB ORIGX matrix. database_PDB_matrix.origx21 The [2][1] element of the PDB ORIGX matrix. database_PDB_matrix.origx22 The [2][2] element of the PDB ORIGX matrix. database_PDB_matrix.origx23 The [2][3] element of the PDB ORIGX matrix. database_PDB_matrix.origx31 The [3][1] element of the PDB ORIGX matrix. database_PDB_matrix.origx32 The [3][2] element of the PDB ORIGX matrix. database_PDB_matrix.origx33 The [3][3] element of the PDB ORIGX matrix. database_PDB_matrix.origx_vector1 The [1] element of the PDB ORIGX vector. database_PDB_matrix.origx_vector2 The [2] element of the PDB ORIGX vector. database_PDB_matrix.origx_vector3 The [3] element of the PDB ORIGX vector. database_PDB_matrix.scale11 The [1][1] element of the PDB SCALE matrix. database_PDB_matrix.scale12 The [1][2] element of the PDB SCALE matrix. database_PDB_matrix.scale13 The [1][3] element of the PDB SCALE matrix. database_PDB_matrix.scale21 The [2][1] element of the PDB SCALE matrix. database_PDB_matrix.scale22 The [2][2] element of the PDB SCALE matrix. database_PDB_matrix.scale23 The [2][3] element of the PDB SCALE matrix. database_PDB_matrix.scale31 The [3][1] element of the PDB SCALE matrix. database_PDB_matrix.scale32 The [3][2] element of the PDB SCALE matrix. database_PDB_matrix.scale33 The [3][3] element of the PDB SCALE matrix. database_PDB_matrix.scale_vector1 The [1] element of the PDB SCALE vector. database_PDB_matrix.scale_vector2 The [2] element of the PDB SCALE vector. database_PDB_matrix.scale_vector3 The [3] element of the PDB SCALE vector. database_PDB_matrix.entry_id This data item is a pointer to attribute id in category entry in the ENTRY category. 0 database_PDB_remark Data items in the DATABASE_PDB_REMARK category record details about the data block as archived by the Protein Data Bank (PDB). Some data appearing in PDB REMARK records can be algorithmically extracted into the appropriate data items in the data block. These data items are included only for consistency with older PDB format files. They should appear in a data block only if that data block was created by reformatting a PDB format file. NOTE: These remark records in this category are not uniformly annotated by the PDB and may not be consistent with nomenclature or labeling used in the entry. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:database_PDB_remarkCategory> <PDBx:database_PDB_remark id="3"> <PDBx:text> REFINEMENT. BY THE RESTRAINED LEAST-SQUARES PROCEDURE OF J. KONNERT AND W. HENDRICKSON (PROGRAM *PROLSQ*). THE R VALUE IS 0.176 FOR 12901 REFLECTIONS IN THE RESOLUTION RANGE 8.0 TO 2.0 ANGSTROMS WITH I .GT. SIGMA(I). RMS DEVIATIONS FROM IDEAL VALUES (THE VALUES OF SIGMA, IN PARENTHESES, ARE THE INPUT ESTIMATED STANDARD DEVIATIONS THAT DETERMINE THE RELATIVE WEIGHTS OF THE CORRESPONDING RESTRAINTS) DISTANCE RESTRAINTS (ANGSTROMS) BOND DISTANCE 0.018(0.020) ANGLE DISTANCE 0.038(0.030) PLANAR 1-4 DISTANCE 0.043(0.040) PLANE RESTRAINT (ANGSTROMS) 0.015(0.020) CHIRAL-CENTER RESTRAINT (ANGSTROMS**3) 0.177(0.150) NON-BONDED CONTACT RESTRAINTS (ANGSTROMS) SINGLE TORSION CONTACT 0.216(0.500) MULTIPLE TORSION CONTACT 0.207(0.500) POSSIBLE HYDROGEN BOND 0.245(0.500) CONFORMATIONAL TORSION ANGLE RESTRAINT (DEGREES) PLANAR (OMEGA) 2.6(3.0) STAGGERED 17.4(15.0) ORTHONORMAL 18.1(20.0)</PDBx:text> </PDBx:database_PDB_remark> <PDBx:database_PDB_remark id="4"> <PDBx:text> THE TWO CHAINS OF THE DIMERIC ENZYME HAS BEEN ASSIGNED THE CHAIN INDICATORS *A* AND *B*.</PDBx:text> </PDBx:database_PDB_remark> </PDBx:database_PDB_remarkCategory> 0 1 1 database_PDB_remarkCategory This property indicates that datablock has a category holder database_PDB_remarkCategory. database_PDB_remarkCategory This property indicates that database_PDB_remarkCategory. has a category database_PDB_remark. database_PDB_remarkItem Abstract datatype property for database_PDB_remark items. reference_to_database_PDB_remark cross-reference to database_PDB_remark. referenced_by_database_PDB_remark cross-reference from database_PDB_remark. database_PDB_remark.text The full text of the PDB remark record. database_PDB_remark.id A unique identifier for the PDB remark record. 0 database_PDB_rev Data items in the DATABASE_PDB_REV category record details about the history of the data block as archived by the Protein Data Bank (PDB). These data items are assigned by the PDB database managers and should only appear in a data block if they originate from that source. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:database_PDB_revCategory> <PDBx:database_PDB_rev num="1"> <PDBx:author_name>Fitzgerald, Paula M.D</PDBx:author_name> <PDBx:date>1991-10-15</PDBx:date> <PDBx:date_original>1990-04-30</PDBx:date_original> <PDBx:mod_type>0</PDBx:mod_type> <PDBx:status>full release</PDBx:status> </PDBx:database_PDB_rev> </PDBx:database_PDB_revCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 database_PDB_revCategory This property indicates that datablock has a category holder database_PDB_revCategory. database_PDB_revCategory This property indicates that database_PDB_revCategory. has a category database_PDB_rev. database_PDB_revItem Abstract datatype property for database_PDB_rev items. reference_to_database_PDB_rev cross-reference to database_PDB_rev. referenced_by_database_PDB_rev cross-reference from database_PDB_rev. database_PDB_rev.author_name The name of the person responsible for submitting this revision to the PDB. The family name(s) followed by a comma precedes the first name(s) or initial(s). Bleary, Percival R. O'Neil, F.K. Van den Bossche, G. Yang, D.-L. Simonov, Yu.A database_PDB_rev.date Date the PDB revision took place. Taken from the REVDAT record. database_PDB_rev.date_original Date the entry first entered the PDB database in the form yyyy-mm-dd. Taken from the PDB HEADER record. 1980-08-21 0 1 2 3 4 5 A code taken from the REVDAT record classifying common types of entry revisions. database_PDB_rev.pdbx_record_revised_1 The first PDB record name that was revised. OBSOLETE LOCAL ITEM -- Replaced by attribute type in category database_PDB_rev_record TITLE HEADER COMPND SOURCE database_PDB_rev.pdbx_record_revised_2 The second PDB record name that was revised. OBSOLETE LOCAL ITEM -- Replaced by attribute type in category database_PDB_rev_record TITLE HEADER COMPND SOURCE database_PDB_rev.pdbx_record_revised_3 The third PDB record name that was revised. OBSOLETE LOCAL ITEM -- Replaced by attribute type in category database_PDB_rev_record TITLE HEADER COMPND SOURCE database_PDB_rev.pdbx_record_revised_4 The fourth PDB record name that was revised. OBSOLETE LOCAL ITEM -- Replaced by attribute type in category database_PDB_rev_record TITLE HEADER COMPND SOURCE database_PDB_rev.replaced_by The PDB code for a subsequent PDB entry that replaced the PDB file corresponding to this data block. database_PDB_rev.replaces The PDB code for a previous PDB entry that was replaced by the PDB file corresponding to this data block. in preparation prerelease full release obsolete The status of this revision. database_PDB_rev.num The value of attribute num in category database_PDB_rev must uniquely and sequentially identify a record in the DATABASE_PDB_REV list. Note that this item must be a number and that modification numbers are assigned in increasing numerical order. 0 database_PDB_rev_record Data items in the DATABASE_PDB_REV_RECORD category record details about specific record types that were changed in a given revision of a PDB entry. These data items are assigned by the PDB database managers and should only appear in a data block if they originate from that source. Example 1 - hypothetical example. <PDBx:database_PDB_rev_recordCategory> <PDBx:database_PDB_rev_record rev_num="1" type="CONECT"> <PDBx:details> Error fix - incorrect connection between atoms 2312 and 2317</PDBx:details> </PDBx:database_PDB_rev_record> <PDBx:database_PDB_rev_record rev_num="2" type="MATRIX"> <PDBx:details>For consistency with 1995-08-04 style-guide</PDBx:details> </PDBx:database_PDB_rev_record> <PDBx:database_PDB_rev_record rev_num="3" type="ORIGX"> <PDBx:details>Based on new data from author</PDBx:details> </PDBx:database_PDB_rev_record> </PDBx:database_PDB_rev_recordCategory> 0 1 1 1 database_PDB_rev_recordCategory This property indicates that datablock has a category holder database_PDB_rev_recordCategory. database_PDB_rev_recordCategory This property indicates that database_PDB_rev_recordCategory. has a category database_PDB_rev_record. database_PDB_rev_recordItem Abstract datatype property for database_PDB_rev_record items. reference_to_database_PDB_rev_record cross-reference to database_PDB_rev_record. referenced_by_database_PDB_rev_record cross-reference from database_PDB_rev_record. database_PDB_rev_record.details A description of special aspects of the revision of records in this PDB entry. Based on new data from author For consistency with 1995-08-04 style-guide For consistency with structural class database_PDB_rev_record.rev_num This data item is a pointer to attribute num in category database_PDB_rev in the DATABASE_PDB_REV category. database_PDB_rev_record.type The types of records that were changed in this revision to a PDB entry. CRYST1 SCALE MTRIX ATOM HETATM 0 database_PDB_tvect The DATABASE_PDB_TVECT category provides placeholders for the TVECT matrices and vectors used by the Protein Data Bank (PDB). These data items are included only for consistency with older PDB format files. They should appear in a data block only if the data block was created by reformatting a PDB format file. 0 1 0 1 0 1 0 1 1 database_PDB_tvectCategory This property indicates that datablock has a category holder database_PDB_tvectCategory. database_PDB_tvectCategory This property indicates that database_PDB_tvectCategory. has a category database_PDB_tvect. database_PDB_tvectItem Abstract datatype property for database_PDB_tvect items. reference_to_database_PDB_tvect cross-reference to database_PDB_tvect. referenced_by_database_PDB_tvect cross-reference from database_PDB_tvect. database_PDB_tvect.details A description of special aspects of this TVECT. database_PDB_tvect.vector1 The [1] element of the PDB TVECT vector. database_PDB_tvect.vector2 The [2] element of the PDB TVECT vector. database_PDB_tvect.vector3 The [3] element of the PDB TVECT vector. database_PDB_tvect.id The value of attribute id in category database_PDB_tvect must uniquely identify a record in the DATABASE_PDB_TVECT list. Note that this item need not be a number; it can be any unique identifier. 0 diffrn Data items in the DIFFRN category record details about the diffraction data and their measurement. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:diffrnCategory> <PDBx:diffrn id="Set1"> <PDBx:ambient_environment> Mother liquor from the reservoir of the vapor diffusion experiment, mounted in room air</PDBx:ambient_environment> <PDBx:ambient_temp>293.0</PDBx:ambient_temp> <PDBx:crystal_support> 0.7 mm glass capillary, sealed with dental wax</PDBx:crystal_support> <PDBx:crystal_treatment> Equilibrated in rotating anode radiation enclosure for 18 hours prior to beginning of data collection</PDBx:crystal_treatment> </PDBx:diffrn> </PDBx:diffrnCategory> Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. <PDBx:diffrnCategory> <PDBx:diffrn id="d1"> <PDBx:ambient_temp>293</PDBx:ambient_temp> <PDBx:details> \q scan width (1.0 + 0.14tan\q)\&#37;, \q scan rate 1.2\&#37; per min. Background counts for 5 sec on each side every scan.</PDBx:details> </PDBx:diffrn> </PDBx:diffrnCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 diffrnCategory This property indicates that datablock has a category holder diffrnCategory. diffrnCategory This property indicates that diffrnCategory. has a category diffrn. diffrnItem Abstract datatype property for diffrn items. reference_to_diffrn cross-reference to diffrn. referenced_by_diffrn cross-reference from diffrn. diffrn.ambient_environment The gas or liquid surrounding the sample, if not air. diffrn.ambient_pressure The mean hydrostatic pressure in kilopascals at which the intensities were measured. diffrn.ambient_pressure_esd The estimated standard deviation of attribute ambient_pressure in category diffrn. diffrn.ambient_pressure_gt The mean hydrostatic pressure in kilopascals above which the intensities were measured. attribute ambient_pressure_gt in category diffrn and attribute ambient_pressure_lt in category diffrn allow a pressure range to be given. attribute ambient_pressure in category diffrn should always be used in preference to these two items whenever possible. diffrn.ambient_pressure_lt The mean hydrostatic pressure in kilopascals below which the intensities were measured. attribute ambient_pressure_gt in category diffrn and attribute ambient_pressure_lt in category diffrn allow a pressure range to be given. attribute ambient_pressure in category diffrn should always be used in preference to these two items whenever possible. diffrn.ambient_temp The mean temperature in kelvins at which the intensities were measured. diffrn.ambient_temp_details A description of special aspects of temperature control during data collection. diffrn.ambient_temp_esd The standard uncertainty (estimated standard deviation) of attribute ambient_temp in category diffrn. diffrn.ambient_temp_gt The mean temperature in kelvins above which the intensities were measured. _diffrn.ambient_temp_gt and _diffrn.ambient_temp_lt allow a range of temperatures to be given. attribute ambient_temp in category diffrn should always be used in preference to these two items whenever possible. diffrn.ambient_temp_lt The mean temperature in kelvins below which the intensities were measured. _diffrn.ambient_temp_gt and _diffrn.ambient_temp_lt allow a range of temperatures to be given. attribute ambient_temp in category diffrn should always be used in preference to these two items whenever possible. diffrn.crystal_id This data item is a pointer to attribute id in category exptl_crystal in the EXPTL_CRYSTAL category. diffrn.crystal_support The physical device used to support the crystal during data collection. glass capillary quartz capillary fiber metal loop diffrn.crystal_treatment Remarks about how the crystal was treated prior to intensity measurement. Particularly relevant when intensities were measured at low temperature. equilibrated in hutch for 24 hours flash frozen in liquid nitrogen slow cooled with direct air stream diffrn.details Special details of the diffraction measurement process. Should include information about source instability, crystal motion, degradation and so on. diffrn.pdbx_serial_crystal_experiment Y/N if using serial crystallography experiment in which multiple crystals contribute to each diffraction frame in the experiment. Y N diffrn.id This data item uniquely identifies a set of diffraction data. 0 diffrn_attenuator Data items in the DIFFRN_ATTENUATOR category record details about the diffraction attenuator scales employed. Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. <PDBx:diffrn_attenuatorCategory> <PDBx:diffrn_attenuator code="1"> <PDBx:scale>16.976</PDBx:scale> </PDBx:diffrn_attenuator> </PDBx:diffrn_attenuatorCategory> 0 1 0 1 1 diffrn_attenuatorCategory This property indicates that datablock has a category holder diffrn_attenuatorCategory. diffrn_attenuatorCategory This property indicates that diffrn_attenuatorCategory. has a category diffrn_attenuator. diffrn_attenuatorItem Abstract datatype property for diffrn_attenuator items. reference_to_diffrn_attenuator cross-reference to diffrn_attenuator. referenced_by_diffrn_attenuator cross-reference from diffrn_attenuator. diffrn_attenuator.material Material from which the attenuator is made. diffrn_attenuator.scale The scale factor applied when an intensity measurement is reduced by an attenuator identified by attribute code. in category diffrn_attenuator The measured intensity must be multiplied by this scale to convert it to the same scale as unattenuated intensities. diffrn_attenuator.code A code associated with a particular attenuator setting. This code is referenced by the attribute attenuator_code in category diffrn_refln which is stored with the diffraction data. See attribute scale in category diffrn_attenuator. 0 diffrn_data_frame Data items in the DIFFRN_DATA_FRAME category record the details about each frame of data. The items in this category were previously in a DIFFRN_FRAME_DATA category, which is now deprecated. The items from the old category are provided as aliases but should not be used for new work. Example 1. a frame containing data from four frame elements. Each frame element has a common array configuration 'array_1' described in ARRAY_STRUCTURE and related categories. The data for each detector element are stored in four groups of binary data in the ARRAY_DATA category, linked by the array_id and binary_id. <PDBx:diffrn_data_frameCategory> <PDBx:diffrn_data_frame detector_element_id="d1_ccd_1" id="frame_1"> <PDBx:array_id>array_1</PDBx:array_id> <PDBx:binary_id>1</PDBx:binary_id> </PDBx:diffrn_data_frame> <PDBx:diffrn_data_frame detector_element_id="d1_ccd_2" id="frame_1"> <PDBx:array_id>array_1</PDBx:array_id> <PDBx:binary_id>2</PDBx:binary_id> </PDBx:diffrn_data_frame> <PDBx:diffrn_data_frame detector_element_id="d1_ccd_3" id="frame_1"> <PDBx:array_id>array_1</PDBx:array_id> <PDBx:binary_id>3</PDBx:binary_id> </PDBx:diffrn_data_frame> <PDBx:diffrn_data_frame detector_element_id="d1_ccd_4" id="frame_1"> <PDBx:array_id>array_1</PDBx:array_id> <PDBx:binary_id>4</PDBx:binary_id> </PDBx:diffrn_data_frame> </PDBx:diffrn_data_frameCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 diffrn_data_frameCategory This property indicates that datablock has a category holder diffrn_data_frameCategory. diffrn_data_frameCategory This property indicates that diffrn_data_frameCategory. has a category diffrn_data_frame. diffrn_data_frameItem Abstract datatype property for diffrn_data_frame items. reference_to_diffrn_data_frame cross-reference to diffrn_data_frame. referenced_by_diffrn_data_frame cross-reference from diffrn_data_frame. diffrn_data_frame.array_id This item is a pointer to attribute id in category array_structure in the ARRAY_STRUCTURE category. diffrn_data_frame.array_section_id This item is a pointer to attribute id in category array_structure_list_section in the ARRAY_STRUCTURE_LIST_SECTION category. diffrn_data_frame.binary_id This item is a pointer to attribute binary_id in category array_data in the ARRAY_DATA category. diffrn_data_frame.center_derived The value of attribute center_derived in category diffrn_data_frame is assumed to be 'yes', i.e. that values of attribute center_fast in category diffrn_data_frame and attribute center_slow in category diffrn_data_frame are derived from the axis settings rather than measured. diffrn_data_frame.center_fast The value of attribute center_fast in category diffrn_data_frame is the fast index axis beam centre position relative to the detector element face in the units specified in the data item attribute center_units in category diffrn_data_frame along the fast axis of the detector from the centre of the first pixel to the point at which the Z axis (which should be collinear with the beam) intersects the face of the detector, if in fact it does. At the time of the measurement the current settings of the detector positioner for the given frame are used. It is important to note that for measurements in mm, the sense of the axis is used, rather than the sign of the pixel-to-pixel increments. diffrn_data_frame.center_slow The value of attribute center_slow in category diffrn_data_frame is the slow index axis beam centre position relative to the detector element face in the units specified in the data item attribute center_units in category diffrn_data_frame along the slow axis of the detector from the centre of the first pixel to the point at which the Z axis (which should be collinear with the beam) intersects the face of the detector, if in fact it does. At the time of the measurement the current settings of the detector positioner for the given frame are used. It is important to note that the sense of the axis is used, rather than the sign of the pixel-to-pixel increments. mm pixels bins The value of attribute center_units in category diffrn_data_frame specifies the units in which the values of attribute center_fast in category diffrn_data_frame and attribute center_slow in category diffrn_data_frame are presented. The default is 'mm' for millimetres. The alternatives are 'pixels' and 'bins'. In all cases the centre distances are measured from the centre of the first pixel, i.e. in a 2x2 binning, the measuring origin is offset from the centres of the bins by one half pixel towards the first pixel. If 'bins' is specified, the data in attribute pixel_fast_bin_size, in category array_intensities attribute pixel_slow_bin_size in category array_intensities, and attribute pixel_binning_method in category array_intensities are used to define the binning scheme. diffrn_data_frame.details The value of attribute details in category diffrn_data_frame should give a description of special aspects of each frame of data. This is an appropriate location in which to record information from vendor headers as presented in those headers, but it should never be used as a substitute for providing the fully parsed information within the appropriate imgCIF/CBF categories. Normally, when a conversion from a miniCBF has been done the data from attribute header_convention in category array_data should be transferred to this data item and attribute header_convention in category array_data should be removed. Example of header information extracted from an ADSC Quantum 315 detector header by CBFlib_0.7.6. Image provided by Chris Nielsen of ADSC from a data collection at SSRL beamline 1-5. HEADER_BYTES = 512; DIM = 2; BYTE_ORDER = big_endian; TYPE = unsigned_short; SIZE1 = 3072; SIZE2 = 3072; PIXEL_SIZE = 0.102588; BIN = 2x2; DETECTOR_SN = 901; TIME = 29.945155; DISTANCE = 200.000000; PHI = 85.000000; OSC_START = 85.000000; OSC_RANGE = 1.000000; WAVELENGTH = 0.979381; BEAM_CENTER_X = 157.500000; BEAM_CENTER_Y = 157.500000; PIXEL SIZE = 0.102588; OSCILLATION RANGE = 1; EXPOSURE TIME = 29.9452; TWO THETA = 0; BEAM CENTRE = 157.5 157.5; diffrn_data_frame.detector_element_id This item is a pointer to attribute id in category diffrn_detector_element in the DIFFRN_DETECTOR_ELEMENT category. diffrn_data_frame.id The value of attribute id in category diffrn_data_frame must uniquely identify each complete frame of data. 0 diffrn_detector Data items in the DIFFRN_DETECTOR category describe the detector used to measure the scattered radiation, including any analyser and post-sample collimation. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:diffrn_detectorCategory> <PDBx:diffrn_detector diffrn_id="d1"> <PDBx:detector>multiwire</PDBx:detector> <PDBx:type>Siemens</PDBx:type> </PDBx:diffrn_detector> </PDBx:diffrn_detectorCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 diffrn_detectorCategory This property indicates that datablock has a category holder diffrn_detectorCategory. diffrn_detectorCategory This property indicates that diffrn_detectorCategory. has a category diffrn_detector. diffrn_detectorItem Abstract datatype property for diffrn_detector items. reference_to_diffrn_detector cross-reference to diffrn_detector. referenced_by_diffrn_detector cross-reference from diffrn_detector. diffrn_detector.area_resol_mean The resolution of an area detector, in pixels/mm. diffrn_detector.details A description of special aspects of the radiation detector. diffrn_detector.detector The general class of the radiation detector. photographic film scintillation counter CCD plate BF~3~ counter diffrn_detector.dtime The deadtime in microseconds of the detector used to measure the diffraction intensities. diffrn_detector.id The value of attribute id in category diffrn_detector must uniquely identify each detector used to collect each diffraction data set. If the value of attribute id in category diffrn_detector is not given, it is implicitly equal to the value of attribute diffrn_id in category diffrn_detector. diffrn_detector.number_of_axes The value of attribute number_of_axes in category diffrn_detector gives the number of axes of the positioner for the detector identified by attribute id. in category diffrn_detector The word 'positioner' is a general term used in instrumentation design for devices that are used to change the positions of portions of apparatus by linear translation, rotation or combinations of such motions. Axes which are used to provide a coordinate system for the face of an area detector should not be counted for this data item. The description of each axis should be provided by entries in DIFFRN_DETECTOR_AXIS. diffrn_detector.pdbx_collection_date The date of data collection. 1996-12-25 diffrn_detector.pdbx_collection_time_total The total number of seconds required to measure this data set. 120.0 diffrn_detector.pdbx_frames_total The total number of data frames collected for this data set. 20 100 diffrn_detector.pdbx_frequency The operating frequency of the detector (Hz) used in data collection. diffrn_detector.type The make, model or name of the detector device used. diffrn_detector.diffrn_id This data item is a pointer to attribute id in category diffrn in the DIFFRN category. 0 diffrn_detector_axis Data items in the DIFFRN_DETECTOR_AXIS category associate axes with detectors. 1 1 diffrn_detector_axisCategory This property indicates that datablock has a category holder diffrn_detector_axisCategory. diffrn_detector_axisCategory This property indicates that diffrn_detector_axisCategory. has a category diffrn_detector_axis. diffrn_detector_axisItem Abstract datatype property for diffrn_detector_axis items. reference_to_diffrn_detector_axis cross-reference to diffrn_detector_axis. referenced_by_diffrn_detector_axis cross-reference from diffrn_detector_axis. diffrn_detector_axis.axis_id This data item is a pointer to attribute id in category axis in the AXIS category. diffrn_detector_axis.detector_id This data item is a pointer to attribute id in category diffrn_detector in the DIFFRN_DETECTOR category. This item was previously named attribute id in category diffrn_detector_axis which is now a deprecated name. The old name is provided as an alias but should not be used for new work. 0 diffrn_detector_element Data items in the DIFFRN_DETECTOR_ELEMENT category record the details about spatial layout and other characteristics of each element of a detector which may have multiple elements. In most cases, giving more detailed information in ARRAY_STRUCTURE_LIST and ARRAY_STRUCTURE_LIST_AXIS is preferable to simply providing the centre of the detector element. Example 1. Detector d1 is composed of four CCD detector elements, each 200 mm by 200 mm, arranged in a square, in the pattern 1 2 * 3 4 Note that the beam centre is slightly displaced from each of the detector elements, just beyond the lower right corner of 1, the lower left corner of 2, the upper right corner of 3 and the upper left corner of 4. For each element, the detector face coordinate system is assumed to have the fast axis running from left to right and the slow axis running from top to bottom with the origin at the top left corner. <PDBx:diffrn_detector_elementCategory> <PDBx:diffrn_detector_element detector_id="d1" id="d1_ccd_1"> <PDBx:reference_center_fast>201.5</PDBx:reference_center_fast> <PDBx:reference_center_slow>201.5</PDBx:reference_center_slow> <PDBx:reference_center_units>mm</PDBx:reference_center_units> </PDBx:diffrn_detector_element> <PDBx:diffrn_detector_element detector_id="d1" id="d1_ccd_2"> <PDBx:reference_center_fast>-1.8</PDBx:reference_center_fast> <PDBx:reference_center_slow>201.5</PDBx:reference_center_slow> <PDBx:reference_center_units>mm</PDBx:reference_center_units> </PDBx:diffrn_detector_element> <PDBx:diffrn_detector_element detector_id="d1" id="d1_ccd_3"> <PDBx:reference_center_fast>201.6</PDBx:reference_center_fast> <PDBx:reference_center_slow>-1.4</PDBx:reference_center_slow> <PDBx:reference_center_units>mm</PDBx:reference_center_units> </PDBx:diffrn_detector_element> <PDBx:diffrn_detector_element detector_id="d1" id="d1_ccd_4"> <PDBx:reference_center_fast>-1.7</PDBx:reference_center_fast> <PDBx:reference_center_slow>-1.5</PDBx:reference_center_slow> <PDBx:reference_center_units>mm</PDBx:reference_center_units> </PDBx:diffrn_detector_element> </PDBx:diffrn_detector_elementCategory> 0 1 0 1 0 1 1 1 diffrn_detector_elementCategory This property indicates that datablock has a category holder diffrn_detector_elementCategory. diffrn_detector_elementCategory This property indicates that diffrn_detector_elementCategory. has a category diffrn_detector_element. diffrn_detector_elementItem Abstract datatype property for diffrn_detector_element items. reference_to_diffrn_detector_element cross-reference to diffrn_detector_element. referenced_by_diffrn_detector_element cross-reference from diffrn_detector_element. diffrn_detector_element.reference_center_fast The value of attribute reference_center_fast in category diffrn_detector_element is the fast index axis beam centre position relative to the detector element face in the units specified in the data item attribute reference_center_units in category diffrn_detector_element along the fast axis of the detector from the centre of the first pixel to the point at which the Z-axis (which should be collinear with the beam) intersects the face of the detector, if in fact it does. At the time of the measurement all settings of the detector positioner should be at their reference settings. If more than one reference setting has been used the value given should be representative of the beam centre as determined from the ensemble of settings. It is important to note that for measurements in mm, the sense of the axis is used, rather than the sign of the pixel-to-pixel increments. diffrn_detector_element.reference_center_slow The value of attribute reference_center_slow in category diffrn_detector_element is the slow index axis beam centre position relative to the detector element face in the units specified in the data item attribute reference_center_units in category diffrn_detector_element along the slow axis of the detector from the centre of the first pixel to the point at which the Z-axis (which should be collinear with the beam) intersects the face of the detector, if in fact it does. At the time of the measurement all settings of the detector positioner should be at their reference settings. If more than one reference setting has been used the value given should be representative of the beam centre as determined from the ensemble of settings. It is important to note that the sense of the axis is used, rather than the sign of the pixel-to-pixel increments. mm pixels bins The value of attribute reference_center_units in category diffrn_detector_element specifies the units in which the values of attribute reference_center_fast in category diffrn_detector_element and attribute reference_center_slow in category diffrn_detector_element are presented. The default is 'mm' for millimetres. The alternatives are 'pixels' and 'bins'. In all cases the centre distances are measured from the centre of the first pixel, i.e. in a 2x2 binning, the measuring origin is offset from the centres of the bins by one half pixel towards the first pixel. If 'bins' is specified, the data in attribute pixel_fast_bin_size, in category array_intensities attribute pixel_slow_bin_size in category array_intensities, and attribute pixel_binning_method in category array_intensities are used to define the binning scheme. diffrn_detector_element.detector_id This item is a pointer to attribute id in category diffrn_detector in the DIFFRN_DETECTOR category. diffrn_detector_element.id The value of attribute id in category diffrn_detector_element must uniquely identify each element of a detector. 0 diffrn_measurement Data items in the DIFFRN_MEASUREMENT category record details about the device used to orient and/or position the crystal during data measurement and the manner in which the diffraction data were measured. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:diffrn_measurementCategory> <PDBx:diffrn_measurement diffrn_id="d1"> <PDBx:details> 440 frames, 0.20 degrees, 150 sec, detector distance 12 cm, detector angle 22.5 degrees</PDBx:details> <PDBx:device>3-circle camera</PDBx:device> <PDBx:device_details>none</PDBx:device_details> <PDBx:device_type>Supper model x</PDBx:device_type> <PDBx:method>omega scan</PDBx:method> </PDBx:diffrn_measurement> </PDBx:diffrn_measurementCategory> Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. <PDBx:diffrn_measurementCategory> <PDBx:diffrn_measurement diffrn_id="s1"> <PDBx:device_type>Philips PW1100/20 diffractometer</PDBx:device_type> <PDBx:method>\q/2\q</PDBx:method> </PDBx:diffrn_measurement> </PDBx:diffrn_measurementCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 diffrn_measurementCategory This property indicates that datablock has a category holder diffrn_measurementCategory. diffrn_measurementCategory This property indicates that diffrn_measurementCategory. has a category diffrn_measurement. diffrn_measurementItem Abstract datatype property for diffrn_measurement items. reference_to_diffrn_measurement cross-reference to diffrn_measurement. referenced_by_diffrn_measurement cross-reference from diffrn_measurement. diffrn_measurement.details A description of special aspects of the intensity measurement. 440 frames, 0.20 degrees, 150 sec, detector distance 12 cm, detector angle 22.5 degrees diffrn_measurement.device The general class of goniometer or device used to support and orient the specimen. 3-circle camera 4-circle camera kappa-geometry camera oscillation camera precession camera diffrn_measurement.device_details A description of special aspects of the device used to measure the diffraction intensities. commercial goniometer modified locally to allow for 90\% \t arc diffrn_measurement.device_type The make, model or name of the measurement device (goniometer) used. Supper model q Huber model r Enraf-Nonius model s homemade diffrn_measurement.method Method used to measure intensities. profile data from theta/2theta scans diffrn_measurement.pdbx_date The date of data measurement yyyy-mm-dd diffrn_measurement.specimen_support The physical device used to support the crystal during data collection. glass capillary quartz capillary fiber metal loop diffrn_measurement.diffrn_id This data item is a pointer to attribute id in category diffrn in the DIFFRN category. 0 diffrn_orient_matrix Data items in the DIFFRN_ORIENT_MATRIX category record details about the orientation matrix used in the measurement of the diffraction data. Example 1 - based on CAD-4 diffractometer data obtained for Yb(S-C5H4N)2(THF)4. <PDBx:diffrn_orient_matrixCategory> <PDBx:diffrn_orient_matrix diffrn_id="set1"> <PDBx:UB11>-0.071479</PDBx:UB11> <PDBx:UB12>0.020208</PDBx:UB12> <PDBx:UB13>0.039076</PDBx:UB13> <PDBx:UB21>0.035372</PDBx:UB21> <PDBx:UB22>0.056209</PDBx:UB22> <PDBx:UB23>0.078324</PDBx:UB23> <PDBx:UB31>-0.007470</PDBx:UB31> <PDBx:UB32>0.067854</PDBx:UB32> <PDBx:UB33>-0.017832</PDBx:UB33> <PDBx:type> reciprocal axis matrix, multiplies hkl vector to generate diffractometer xyz vector and diffractometer angles</PDBx:type> </PDBx:diffrn_orient_matrix> </PDBx:diffrn_orient_matrixCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 diffrn_orient_matrixCategory This property indicates that datablock has a category holder diffrn_orient_matrixCategory. diffrn_orient_matrixCategory This property indicates that diffrn_orient_matrixCategory. has a category diffrn_orient_matrix. diffrn_orient_matrixItem Abstract datatype property for diffrn_orient_matrix items. reference_to_diffrn_orient_matrix cross-reference to diffrn_orient_matrix. referenced_by_diffrn_orient_matrix cross-reference from diffrn_orient_matrix. diffrn_orient_matrix.UB11 The [1][1] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also attribute type in category diffrn_orient_matrix. diffrn_orient_matrix.UB12 The [1][2] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also attribute type in category diffrn_orient_matrix. diffrn_orient_matrix.UB13 The [1][3] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also attribute type in category diffrn_orient_matrix. diffrn_orient_matrix.UB21 The [2][1] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also attribute type in category diffrn_orient_matrix. diffrn_orient_matrix.UB22 The [2][2] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also attribute type in category diffrn_orient_matrix. diffrn_orient_matrix.UB23 The [2][3] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also attribute type in category diffrn_orient_matrix. diffrn_orient_matrix.UB31 The [3][1] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also attribute type in category diffrn_orient_matrix. diffrn_orient_matrix.UB32 The [3][2] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also attribute type in category diffrn_orient_matrix. diffrn_orient_matrix.UB33 The [3][3] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also attribute type in category diffrn_orient_matrix. diffrn_orient_matrix.type A description of the orientation matrix type and how it should be applied to define the orientation of the crystal precisely with respect to the diffractometer axes. diffrn_orient_matrix.diffrn_id This data item is a pointer to attribute id in category diffrn in the DIFFRN category. 0 diffrn_orient_refln Data items in the DIFFRN_ORIENT_REFLN category record details about the reflections that define the orientation matrix used in the measurement of the diffraction intensities. Example 1 - based on CAD-4 diffractometer data obtained for Yb(S-C5H4N)2(THF)4. <PDBx:diffrn_orient_reflnCategory> <PDBx:diffrn_orient_refln diffrn_id="myset1" index_h="2" index_k="0" index_l="2"> <PDBx:angle_chi>-28.45</PDBx:angle_chi> <PDBx:angle_kappa>-11.32</PDBx:angle_kappa> <PDBx:angle_omega>5.33</PDBx:angle_omega> <PDBx:angle_phi>101.78</PDBx:angle_phi> <PDBx:angle_psi>0.00</PDBx:angle_psi> <PDBx:angle_theta>10.66</PDBx:angle_theta> </PDBx:diffrn_orient_refln> </PDBx:diffrn_orient_reflnCategory> 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 1 diffrn_orient_reflnCategory This property indicates that datablock has a category holder diffrn_orient_reflnCategory. diffrn_orient_reflnCategory This property indicates that diffrn_orient_reflnCategory. has a category diffrn_orient_refln. diffrn_orient_reflnItem Abstract datatype property for diffrn_orient_refln items. reference_to_diffrn_orient_refln cross-reference to diffrn_orient_refln. referenced_by_diffrn_orient_refln cross-reference from diffrn_orient_refln. diffrn_orient_refln.angle_chi Diffractometer angle chi of a reflection used to define the orientation matrix in degrees. See attribute UB[][] in category diffrn_orient_matrix and the Miller indices in the DIFFRN_ORIENT_REFLN category. diffrn_orient_refln.angle_kappa Diffractometer angle kappa of a reflection used to define the orientation matrix in degrees. See attribute UB[][] in category diffrn_orient_matrix and the Miller indices in the DIFFRN_ORIENT_REFLN category. diffrn_orient_refln.angle_omega Diffractometer angle omega of a reflection used to define the orientation matrix in degrees. See attribute UB[][] in category diffrn_orient_matrix and the Miller indices in the DIFFRN_ORIENT_REFLN category. diffrn_orient_refln.angle_phi Diffractometer angle phi of a reflection used to define the orientation matrix in degrees. See attribute UB[][] in category diffrn_orient_matrix and the Miller indices in the DIFFRN_ORIENT_REFLN category. diffrn_orient_refln.angle_psi Diffractometer angle psi of a reflection used to define the orientation matrix in degrees. See attribute UB[][] in category diffrn_orient_matrix and the Miller indices in the DIFFRN_ORIENT_REFLN category. diffrn_orient_refln.angle_theta Diffractometer angle theta of a reflection used to define the orientation matrix in degrees. See attribute UB[][] in category diffrn_orient_matrix and the Miller indices in the DIFFRN_ORIENT_REFLN category. diffrn_orient_refln.diffrn_id This data item is a pointer to attribute id in category diffrn in the DIFFRN category. diffrn_orient_refln.index_h Miller index h of a reflection used to define the orientation matrix. diffrn_orient_refln.index_k Miller index k of a reflection used to define the orientation matrix. diffrn_orient_refln.index_l Miller index l of a reflection used to define the orientation matrix. 0 diffrn_radiation Data items in the DIFFRN_RADIATION category describe the radiation used in measuring the diffraction intensities, its collimation and monochromatization before the sample. Post-sample treatment of the beam is described by data items in the DIFFRN_DETECTOR category. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:diffrn_radiationCategory> <PDBx:diffrn_radiation diffrn_id="set1"> <PDBx:collimation>0.3 mm double pinhole</PDBx:collimation> <PDBx:monochromator>graphite</PDBx:monochromator> <PDBx:type>Cu K\a</PDBx:type> <PDBx:wavelength_id>1</PDBx:wavelength_id> </PDBx:diffrn_radiation> </PDBx:diffrn_radiationCategory> Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. <PDBx:diffrn_radiationCategory> <PDBx:diffrn_radiation diffrn_id="set1"> <PDBx:monochromator>graphite</PDBx:monochromator> <PDBx:type>Cu K\a</PDBx:type> <PDBx:wavelength_id>1</PDBx:wavelength_id> </PDBx:diffrn_radiation> </PDBx:diffrn_radiationCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 diffrn_radiationCategory This property indicates that datablock has a category holder diffrn_radiationCategory. diffrn_radiationCategory This property indicates that diffrn_radiationCategory. has a category diffrn_radiation. diffrn_radiationItem Abstract datatype property for diffrn_radiation items. reference_to_diffrn_radiation cross-reference to diffrn_radiation. referenced_by_diffrn_radiation cross-reference from diffrn_radiation. diffrn_radiation.collimation The collimation or focusing applied to the radiation. 0.3 mm double-pinhole 0.5 mm focusing mirrors diffrn_radiation.filter_edge Absorption edge in angstroms of the radiation filter used. diffrn_radiation.inhomogeneity Half-width in millimetres of the incident beam in the direction perpendicular to the diffraction plane. diffrn_radiation.monochromator The method used to obtain monochromatic radiation. If a mono- chromator crystal is used, the material and the indices of the Bragg reflection are specified. Zr filter Ge 220 none equatorial mounted graphite diffrn_radiation.pdbx_analyzer Indicates the method used to obtain monochromatic radiation. attribute monochromator in category diffrn_radiation describes the primary beam monochromator (pre-specimen monochromation). attribute pdbx_analyzer in category diffrn_radiation specifies the post-diffraction analyser (post-specimen) monochromation. Note that monochromators may have either 'parallel' or 'antiparallel' orientation. It is assumed that the geometry is parallel unless specified otherwise. In a parallel geometry, the position of the monochromator allows the incident beam and the final post-specimen and post-monochromator beam to be as close to parallel as possible. In a parallel geometry, the diffracting planes in the specimen and monochromator will be parallel when 2*theta(monochromator) is equal to 2*theta (specimen). For further discussion see R. Jenkins and R. Snyder, Introduction to X-ray Powder Diffraction, Wiley (1996), pp. 164-5. GE(111) Zr filter Ge 220 none equatorial mounted graphite (0001) Si (111), antiparallel diffrn_radiation.pdbx_diffrn_protocol SINGLE WAVELENGTH, LAUE, or MAD. SINGLE WAVELENGTH MONOCHROMATIC LAUE MAD OTHER M L Monochromatic or Laue. M L x-ray neutron electron The radiation scattering type for this diffraction data set. diffrn_radiation.pdbx_wavelength Wavelength of radiation. diffrn_radiation.pdbx_wavelength_list Comma separated list of wavelengths or wavelength range. diffrn_radiation.polarisn_norm The angle in degrees, as viewed from the specimen, between the perpendicular component of the polarization and the diffraction plane. See attribute polarisn_ratio in category diffrn_radiation. diffrn_radiation.polarisn_ratio Polarization ratio of the diffraction beam incident on the crystal. This is the ratio of the perpendicularly polarized to the parallel-polarized component of the radiation. The perpendicular component forms an angle of attribute polarisn_norm in category diffrn_radiation to the normal to the diffraction plane of the sample (i.e. the plane containing the incident and reflected beams). x-ray neutron electron gamma The nature of the radiation used (i.e. the name of the subatomic particle or the region of the electromagnetic spectrum). It is strongly recommended that this information is given, so that the probe radiation can be simply determined. diffrn_radiation.type The nature of the radiation. This is typically a description of the X-ray wavelength in Siegbahn notation. CuK\a Cu K\a~1~ Cu K-L~2,3~ white-beam diffrn_radiation.wavelength_id This data item is a pointer to attribute id in category diffrn_radiation_wavelength in the DIFFRN_RADIATION_WAVELENGTH category. K-L~3~ K-L~2~ K-M~3~ K-L~2,3~ The IUPAC symbol for the X-ray wavelength for the probe radiation. diffrn_radiation.diffrn_id This data item is a pointer to attribute id in category diffrn in the DIFFRN category. 0 diffrn_radiation_wavelength Data items in the DIFFRN_RADIATION_WAVELENGTH category describe the wavelength of the radiation used to measure the diffraction intensities. Items may be looped to identify and assign weights to distinct components of a polychromatic beam. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:diffrn_radiation_wavelengthCategory> <PDBx:diffrn_radiation_wavelength id="1"> <PDBx:wavelength>1.54</PDBx:wavelength> <PDBx:wt>1.0</PDBx:wt> </PDBx:diffrn_radiation_wavelength> </PDBx:diffrn_radiation_wavelengthCategory> 1 1 0 1 1 diffrn_radiation_wavelengthCategory This property indicates that datablock has a category holder diffrn_radiation_wavelengthCategory. diffrn_radiation_wavelengthCategory This property indicates that diffrn_radiation_wavelengthCategory. has a category diffrn_radiation_wavelength. diffrn_radiation_wavelengthItem Abstract datatype property for diffrn_radiation_wavelength items. reference_to_diffrn_radiation_wavelength cross-reference to diffrn_radiation_wavelength. referenced_by_diffrn_radiation_wavelength cross-reference from diffrn_radiation_wavelength. diffrn_radiation_wavelength.wavelength The radiation wavelength in angstroms. diffrn_radiation_wavelength.wt The relative weight of a wavelength identified by the code attribute id in category diffrn_radiation_wavelength in the list of wavelengths. diffrn_radiation_wavelength.id The code identifying each value of attribute wavelength. in category diffrn_radiation_wavelength Items in the DIFFRN_RADIATION_WAVELENGTH category are looped when multiple wavelengths are used. This code is used to link with the DIFFRN_REFLN category. The attribute wavelength_id in category diffrn_refln codes must match one of the codes defined in this category. x1 x2 neut 0 diffrn_refln Data items in the DIFFRN_REFLN category record details about the intensities in the diffraction data set identified by attribute diffrn_id. in category diffrn_refln The DIFFRN_REFLN data items refer to individual intensity measurements and must be included in looped lists. The DIFFRN_REFLNS data items specify the parameters that apply to all intensity measurements in the particular diffraction data set identified by attribute diffrn_id in category diffrn_reflns. Example 1 - based on CAD-4 diffractometer data obtained for Yb(S-C5H4N)2(THF)4 for data set 'set1' reflection 1102. <PDBx:diffrn_reflnCategory> <PDBx:diffrn_refln diffrn_id="set1" id="1102"> <PDBx:angle_chi>32.21</PDBx:angle_chi> <PDBx:angle_kappa>20.12</PDBx:angle_kappa> <PDBx:angle_omega>11.54</PDBx:angle_omega> <PDBx:angle_phi>176.02</PDBx:angle_phi> <PDBx:angle_psi>0.00</PDBx:angle_psi> <PDBx:angle_theta>23.08</PDBx:angle_theta> <PDBx:attenuator_code>Ni.005</PDBx:attenuator_code> <PDBx:counts_bg_1>22</PDBx:counts_bg_1> <PDBx:counts_bg_2>25</PDBx:counts_bg_2> <PDBx:counts_net>3450</PDBx:counts_net> <PDBx:counts_peak>321</PDBx:counts_peak> <PDBx:counts_total>3499</PDBx:counts_total> <PDBx:detect_slit_horiz>0.04</PDBx:detect_slit_horiz> <PDBx:detect_slit_vert>0.02</PDBx:detect_slit_vert> <PDBx:elapsed_time>1.00</PDBx:elapsed_time> <PDBx:index_h>4</PDBx:index_h> <PDBx:index_k>0</PDBx:index_k> <PDBx:index_l>2</PDBx:index_l> <PDBx:intensity_net>202.56</PDBx:intensity_net> <PDBx:intensity_sigma>2.18</PDBx:intensity_sigma> <PDBx:scale_group_code>A24</PDBx:scale_group_code> <PDBx:scan_mode>om</PDBx:scan_mode> <PDBx:scan_mode_backgd>mo</PDBx:scan_mode_backgd> <PDBx:scan_rate>1.2</PDBx:scan_rate> <PDBx:scan_time_backgd>900.00</PDBx:scan_time_backgd> <PDBx:scan_width>1.0</PDBx:scan_width> <PDBx:sint_over_lambda>0.25426</PDBx:sint_over_lambda> <PDBx:standard_code>1</PDBx:standard_code> <PDBx:wavelength>1.54184</PDBx:wavelength> <PDBx:wavelength_id>Cu1fixed</PDBx:wavelength_id> </PDBx:diffrn_refln> </PDBx:diffrn_reflnCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 1 1 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 diffrn_reflnCategory This property indicates that datablock has a category holder diffrn_reflnCategory. diffrn_reflnCategory This property indicates that diffrn_reflnCategory. has a category diffrn_refln. diffrn_reflnItem Abstract datatype property for diffrn_refln items. reference_to_diffrn_refln cross-reference to diffrn_refln. referenced_by_diffrn_refln cross-reference from diffrn_refln. diffrn_refln.angle_chi The diffractometer angle chi of a reflection in degrees. This angle corresponds to the specified orientation matrix and the original measured cell before any subsequent cell transformations. diffrn_refln.angle_kappa The diffractometer angle kappa of a reflection in degrees. This angle corresponds to the specified orientation matrix and the original measured cell before any subsequent cell transformations. diffrn_refln.angle_omega The diffractometer angle omega of a reflection in degrees. This angle corresponds to the specified orientation matrix and the original measured cell before any subsequent cell transformations. diffrn_refln.angle_phi The diffractometer angle phi of a reflection in degrees. This angle corresponds to the specified orientation matrix and the original measured cell before any subsequent cell transformations. diffrn_refln.angle_psi The diffractometer angle psi of a reflection in degrees. This angle corresponds to the specified orientation matrix and the original measured cell before any subsequent cell transformations. diffrn_refln.angle_theta The diffractometer angle theta of a reflection in degrees. This angle corresponds to the specified orientation matrix and the original measured cell before any subsequent cell transformations. diffrn_refln.attenuator_code The code identifying the attenuator setting for this reflection. This code must match one of the attribute code in category diffrn_attenuator values. diffrn_refln.class_code The code identifying the class to which this reflection has been assigned. This code must match a value of attribute code in category diffrn_reflns_class. Reflections may be grouped into classes for a variety of purposes. For example, for modulated structures each reflection class may be defined by the number m=sum|m~i~|, where the m~i~ are the integer coefficients that, in addition to h,k,l, index the corresponding diffraction vector in the basis defined for the reciprocal lattice. diffrn_refln.counts_bg_1 The diffractometer counts for the measurement of the background before the peak. diffrn_refln.counts_bg_2 The diffractometer counts for the measurement of the background after the peak. diffrn_refln.counts_net The diffractometer counts for the measurement of net counts after background removal. diffrn_refln.counts_peak The diffractometer counts for the measurement of counts for the peak scan or position. diffrn_refln.counts_total The diffractometer counts for the measurement of total counts (background plus peak). diffrn_refln.detect_slit_horiz Total slit aperture in degrees in the diffraction plane. diffrn_refln.detect_slit_vert Total slit aperture in degrees perpendicular to the diffraction plane. diffrn_refln.elapsed_time Elapsed time in minutes from the start of the diffraction experiment to the measurement of this intensity. diffrn_refln.frame_id Pointer to attribute frame_id in category diffrn_scan_frame in the DIFFRN_SCAN_FRAME category. diffrn_refln.index_h Miller index h of a reflection. The values of the Miller indices in the DIFFRN_REFLN category need not match the values of the Miller indices in the REFLN category if a transformation of the original measured cell has taken place. Details of the cell transformation are given in attribute reduction_process in category diffrn_reflns. See also attribute transf_matrix[][] in category diffrn_reflns. diffrn_refln.index_k Miller index k of a reflection. The values of the Miller indices in the DIFFRN_REFLN category need not match the values of the Miller indices in the REFLN category if a transformation of the original measured cell has taken place. Details of the cell transformation are given in attribute reduction_process in category diffrn_reflns. See also attribute transf_matrix[][] in category diffrn_reflns. diffrn_refln.index_l Miller index l of a reflection. The values of the Miller indices in the DIFFRN_REFLN category need not match the values of the Miller indices in the REFLN category if a transformation of the original measured cell has taken place. Details of the cell transformation are given in attribute reduction_process in category diffrn_reflns. See also attribute transf_matrix[][] in category diffrn_reflns. diffrn_refln.intensity_net Net intensity calculated from the diffraction counts after the attenuator and standard scales have been applied. diffrn_refln.intensity_sigma Standard uncertainty (estimated standard deviation) of the intensity calculated from the diffraction counts after the attenuator and standard scales have been applied. diffrn_refln.intensity_u Standard uncertainty of the net intensity calculated from the diffraction counts after the attenuator and standard scales have been applied. diffrn_refln.pdbx_batch_id Pointer to attribute id in category pdbx_diffrn_batch in the PDBX_DIFFRN_BATCH category. diffrn_refln.pdbx_detector_calc_fast Detector coordinate (in pixels) along the direction of the fast changing array index (of the 2D diffraction data) for this reflection. This is often the position where the calculated reflection is predicted to occur. The fast changing array index of the 2D diffraction array is often also defined as the detector X-coordinate, while the slow changing array index is defined as the Y-coordinate. This can vary depending on the convention of the detector and the facility, especially for multi-panel detectors. diffrn_refln.pdbx_detector_calc_slow Detector coordinate (in pixels) along the direction of the slow changing array index (of the 2D diffraction data) for this reflection. This is often the position where the calculated reflection is predicted to occur. The slow changing array index of the 2D diffraction array is often also defined as the detector Y-coordinate, while the fast changing array index is defined as the X-coordinate. This can vary depending on the convention of the detector and the facility, especially for multi-panel detectors. diffrn_refln.pdbx_detector_obs_fast Detector coordinate (in pixels) along the direction of the fast changing array index (of the 2D diffraction data) as observed for this reflection. This is often the position where the reflection centroid is observed. The fast changing array index of the 2D diffraction array is often also defined as the detector X-coordinate, while the slow changing array index is defined as the Y-coordinate. This can vary depending on the convention of the detector and the facility, especially for multi-panel detectors. diffrn_refln.pdbx_detector_obs_slow Detector coordinate (in pixels) along the direction of the slow changing array index (of the 2D diffraction data) as observed for this reflection. This is often the position where the reflection centroid is observed. The slow changing array index of the 2D diffraction array is often also defined as the detector Y-coordinate, while the fast changing array index is defined as the X-coordinate. This can vary depending on the convention of the detector and the facility, especially for multi-panel detectors. diffrn_refln.pdbx_detector_x Detector coordinate (in pixels) along the X-direction for this reflection. This is often the position where the calculated reflection centroid is predicted to occur. The detector X-direction is most often along the fast changing array index of the 2D diffraction array, while the Y-coordinate is along the slow changing array index. diffrn_refln.pdbx_detector_y Detector coordinate (in pixels) along the Y-direction for this reflection. This is often the position where the calculated reflection centroid is predicted to occur. The detector X-direction is most often along the fast changing array index of the 2D diffraction array, while the Y-coordinate is along the slow changing array index. diffrn_refln.pdbx_image_id The identifier of the diffraction image this reflection is associated with. This is often the image where the calculated reflection centroid is predicted to occur. diffrn_refln.pdbx_panel_mapping_id Pointer to attribute id in category pdbx_diffrn_detector_panel_mapping in the PDBX_DIFFRN_DETECTOR_PANEL_MAPPING category diffrn_refln.pdbx_rotation_angle The value of the angle around the scan axis for this reflection. This is often the scan angle at which the calculated reflection centroid is predicted to occur. diffrn_refln.pdbx_scale_value The scale factor applied to an individual reflection intensity at the last scaling step before merging all measurements belonging to symmetry-unique reflections into a merged intensity. diffrn_refln.pdbx_scan_angle The value of the angle around the scan axis for this reflection. This is often the scan angle at which the calculated reflection centroid is predicted to occur. diffrn_refln.scale_group_code The code identifying the scale applying to this reflection. This data item is a pointer to attribute code in category diffrn_scale_group in the DIFFRN_SCALE_GROUP category. om ot q The code identifying the mode of scanning for measurements using a diffractometer. See _diffrn_refln.scan_width and _diffrn_refln.scan_mode_backgd. st mo The code identifying the mode of scanning a reflection to measure the background intensity. diffrn_refln.scan_rate The rate of scanning a reflection in degrees per minute to measure the intensity. diffrn_refln.scan_time_backgd The time spent measuring each background in seconds. diffrn_refln.scan_width The scan width in degrees of the scan mode defined by the code attribute scan_mode in category diffrn_refln. diffrn_refln.sint_over_lambda The (sin theta)/lambda value in reciprocal angstroms for this reflection. diffrn_refln.standard_code The code identifying that this reflection was measured as a standard intensity. This data item is a pointer to attribute code in category diffrn_standard_refln in the DIFFRN_STANDARD_REFLN category. diffrn_refln.wavelength The mean wavelength in angstroms of the radiation used to measure the intensity of this reflection. This is an important parameter for data collected using energy-dispersive detectors or the Laue method. diffrn_refln.wavelength_id This data item is a pointer to attribute wavelength_id in category diffrn_radiation in the DIFFRN_RADIATION category. diffrn_refln.diffrn_id This data item is a pointer to attribute id in category diffrn in the DIFFRN category. diffrn_refln.id The value of attribute id in category diffrn_refln must uniquely identify the reflection in the data set identified by the item attribute diffrn_id. in category diffrn_refln Note that this item need not be a number; it can be any unique identifier. 0 diffrn_reflns Data items in the DIFFRN_REFLNS category record details about the set of intensities measured in the diffraction experiment. The DIFFRN_REFLN data items refer to individual intensity measurements and must be included in looped lists. The DIFFRN_REFLNS data items specify the parameters that apply to all intensity measurements in a diffraction data set. 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 diffrn_reflnsCategory This property indicates that datablock has a category holder diffrn_reflnsCategory. diffrn_reflnsCategory This property indicates that diffrn_reflnsCategory. has a category diffrn_reflns. diffrn_reflnsItem Abstract datatype property for diffrn_reflns items. reference_to_diffrn_reflns cross-reference to diffrn_reflns. referenced_by_diffrn_reflns cross-reference from diffrn_reflns. diffrn_reflns.av_R_equivalents The residual [sum|avdel(I)| / sum|av(I)|] for symmetry-equivalent reflections used to calculate the average intensity av(I). The avdel(I) term is the average absolute difference between av(I) and the individual symmetry-equivalent intensities. diffrn_reflns.av_sigmaI_over_netI Measure [sum|sigma(I)|/sum|net(I)|] for all measured reflections. diffrn_reflns.av_unetI_over_netI Measure [sum u(net I)|/sum|net I|] for all measured reflections. diffrn_reflns.limit_h_max The maximum value of the Miller index h for the reflection data specified by attribute index_h in category diffrn_refln. diffrn_reflns.limit_h_min The minimum value of the Miller index h for the reflection data specified by attribute index_h in category diffrn_refln. diffrn_reflns.limit_k_max The maximum value of the Miller index k for the reflection data specified by attribute index_k in category diffrn_refln. diffrn_reflns.limit_k_min The minimum value of the Miller index k for the reflection data specified by attribute index_k in category diffrn_refln. diffrn_reflns.limit_l_max The maximum value of the Miller index l for the reflection data specified by attribute index_l in category diffrn_refln. diffrn_reflns.limit_l_min The minimum value of the Miller index l for the reflection data specified by attribute index_l in category diffrn_refln. diffrn_reflns.number The total number of measured intensities, excluding reflections that are classified as systematically absent. diffrn_reflns.pdbx_Rmerge_I_obs The R factor for merging the reflections that satisfy the resolution limits established by attribute d_resolution_high in category diffrn_reflns and attribute d_resolution_low in category diffrn_reflns and the observation limit established by attribute observed_criterion. in category diffrn_reflns Rmerge(I) = [sum~i~(sum~j~|I~j~ - |)] / [sum~i~(sum~j~)] I~j~ = the intensity of the jth observation of reflection i = the mean of the amplitudes of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection diffrn_reflns.pdbx_Rsym_value The R factor for averaging the symmetry related reflections to a unique data set. diffrn_reflns.pdbx_chi_squared Overall Chi-squared statistic for the data set. diffrn_reflns.pdbx_d_res_high The highest resolution for the interplanar spacings in the reflection data set. This is the smallest d value. diffrn_reflns.pdbx_d_res_low The lowest resolution for the interplanar spacings in the reflection data set. This is the largest d value. diffrn_reflns.pdbx_number_obs The number of reflections satisfying the observation criterion as in attribute pdbx_observed_criterion in category diffrn_reflns diffrn_reflns.pdbx_observed_criterion The criterion used to classify a reflection as 'observed'. This criterion is usually expressed in terms of a sigma(I) or sigma(F) threshold. diffrn_reflns.pdbx_percent_possible_obs The percentage of geometrically possible reflections represented by reflections that satisfy the resolution limits established by _diffrn_reflns.d_resolution_high and _diffrn_reflns.d_resolution_low and the observation limit established by attribute observed_criterion in category diffrn_reflns. diffrn_reflns.pdbx_redundancy The overall redundancy for the data set. diffrn_reflns.pdbx_rejects The number of rejected reflections in the data set. The reflections may be rejected by setting the observation criterion, attribute observed_criterion in category diffrn_reflns. diffrn_reflns.reduction_process A description of the process used to reduce the intensity data into structure-factor magnitudes. data averaged using Fisher test diffrn_reflns.theta_max Maximum theta angle in degrees for the measured diffraction intensities. diffrn_reflns.theta_min Minimum theta angle in degrees for the measured diffraction intensities. diffrn_reflns.transf_matrix11 The [1][1] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category. diffrn_reflns.transf_matrix12 The [1][2] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category. diffrn_reflns.transf_matrix13 The [1][3] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category. diffrn_reflns.transf_matrix21 The [2][1] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category. diffrn_reflns.transf_matrix22 The [2][2] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category. diffrn_reflns.transf_matrix23 The [2][3] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category. diffrn_reflns.transf_matrix31 The [3][1] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category. diffrn_reflns.transf_matrix32 The [3][2] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category. diffrn_reflns.transf_matrix33 The [3][3] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category. diffrn_reflns.diffrn_id This data item is a pointer to attribute id in category diffrn in the DIFFRN category. 0 diffrn_reflns_class Data items in the DIFFRN_REFLNS_CLASS category record details about the classes of reflections measured in the diffraction experiment. Example 1 - example corresponding to the one-dimensional incommensurately modulated structure of K~2~SeO~4~. Each reflection class is defined by the number m=sum|m~i~|, where the m~i~ are the integer coefficients that, in addition to h,k,l, index the corresponding diffraction vector in the basis defined for the reciprocal lattice. <PDBx:diffrn_reflns_classCategory> <PDBx:diffrn_reflns_class code="Main"> <PDBx:av_R_eq>0.015</PDBx:av_R_eq> <PDBx:d_res_high>0.551</PDBx:d_res_high> <PDBx:d_res_low>6.136</PDBx:d_res_low> <PDBx:description>m=0; main reflections</PDBx:description> <PDBx:number>1580</PDBx:number> </PDBx:diffrn_reflns_class> <PDBx:diffrn_reflns_class code="Sat1"> <PDBx:av_R_eq>0.010</PDBx:av_R_eq> <PDBx:d_res_high>0.551</PDBx:d_res_high> <PDBx:d_res_low>6.136</PDBx:d_res_low> <PDBx:description>m=1; first-order satellites</PDBx:description> <PDBx:number>1045</PDBx:number> </PDBx:diffrn_reflns_class> </PDBx:diffrn_reflns_classCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 diffrn_reflns_classCategory This property indicates that datablock has a category holder diffrn_reflns_classCategory. diffrn_reflns_classCategory This property indicates that diffrn_reflns_classCategory. has a category diffrn_reflns_class. diffrn_reflns_classItem Abstract datatype property for diffrn_reflns_class items. reference_to_diffrn_reflns_class cross-reference to diffrn_reflns_class. referenced_by_diffrn_reflns_class cross-reference from diffrn_reflns_class. diffrn_reflns_class.av_R_eq For each reflection class, the residual [sum av|del(I)|/sum|av(I)|] for symmetry-equivalent reflections used to calculate the average intensity av(I). The av|del(I)| term is the average absolute difference between av(I) and the individual intensities. diffrn_reflns_class.av_sgI_over_I Measure [sum|sigma(net I)|/sum|net I|] for all measured intensities in a reflection class. diffrn_reflns_class.av_uI_over_I Measure [sum|u(net I)|/sum|net I|] for all measured intensities in a reflection class. diffrn_reflns_class.d_res_high The smallest value in angstroms for the interplanar spacings for the reflections in each measured reflection class. This is called the highest resolution for this reflection class. diffrn_reflns_class.d_res_low The largest value in angstroms of the interplanar spacings for the reflections for each measured reflection class. This is called the lowest resolution for this reflection class. diffrn_reflns_class.description Description of each reflection class. m=1 first order satellites H0L0 common projection reflections diffrn_reflns_class.number The total number of measured intensities for each reflection class, excluding the systematic absences arising from centring translations. diffrn_reflns_class.code The code identifying a certain reflection class. 1 m1 s2 0 diffrn_scale_group Data items in the DIFFRN_SCALE_GROUP category record details of the scaling factors applied to place all intensities in the reflection lists on a common scale. Scaling groups might, for example, correspond to each film in a multi-film data set or each crystal in a multi-crystal data set. Example 1 - based on CAD-4 diffractometer data obtained for Yb(S-C5H4N)2(THF)4. <PDBx:diffrn_scale_groupCategory> <PDBx:diffrn_scale_group code="A24"> <PDBx:I_net>1.021</PDBx:I_net> </PDBx:diffrn_scale_group> </PDBx:diffrn_scale_groupCategory> 0 1 1 diffrn_scale_groupCategory This property indicates that datablock has a category holder diffrn_scale_groupCategory. diffrn_scale_groupCategory This property indicates that diffrn_scale_groupCategory. has a category diffrn_scale_group. diffrn_scale_groupItem Abstract datatype property for diffrn_scale_group items. reference_to_diffrn_scale_group cross-reference to diffrn_scale_group. referenced_by_diffrn_scale_group cross-reference from diffrn_scale_group. diffrn_scale_group.I_net The scale for a specific measurement group which is to be multiplied with the net intensity to place all intensities in the DIFFRN_REFLN or REFLN list on a common scale. diffrn_scale_group.code The value of attribute code in category diffrn_scale_group must uniquely identify a record in the DIFFRN_SCALE_GROUP list. Note that this item need not be a number; it can be any unique identifier. 1 2 c1 c2 0 diffrn_scan Data items in the DIFFRN_SCAN category describe the parameters of one or more scans, relating axis positions to frames. Example 1. derived from a suggestion by R. M. Sweet. The vector of each axis is not given here, because it is provided in the AXIS category. By making _diffrn_scan_axis.scan_id and _diffrn_scan_axis.axis_id keys of the DIFFRN_SCAN_AXIS category, an arbitrary number of scanning and fixed axes can be specified for a scan. In this example, three rotation axes and one translation axis at nonzero values are specified, with one axis stepping. There is no reason why more axes could not have been specified to step. Range information has been specified, but note that it can be calculated from the number of frames and the increment, so the data item _diffrn_scan_axis.angle_range could be dropped. Both the sweep data and the data for a single frame are specified. Note that the information on how the axes are stepped is given twice, once in terms of the overall averages in the value of _diffrn_scan.integration_time and the values for DIFFRN_SCAN_AXIS, and precisely for the given frame in the value for _diffrn_scan_frame.integration_time and the values for DIFFRN_SCAN_FRAME_AXIS . If dose-related adjustments are made to scan times and nonlinear stepping is done, these values may differ. Therefore, in interpreting the data for a particular frame it is important to use the frame-specific data. There are three date/times in this set: *.date_start and *. date_end_estimated, both of which are mandatory, because the former is data which can be logged at the start of collection and the latter is data that can be estimated at the same time, and *.date_end which can only be logged exactly if the data collection completes normally. <PDBx:diffrn_scanCategory> <PDBx:diffrn_scan id="1"> <PDBx:date_end>2001-11-18T03:36:45</PDBx:date_end> <PDBx:date_end_estimated>2001-11-18T03:36:45</PDBx:date_end_estimated> <PDBx:date_start>2001-11-18T03:26:42</PDBx:date_start> <PDBx:frame_id_end>mad_L2_200</PDBx:frame_id_end> <PDBx:frame_id_start>mad_L2_000</PDBx:frame_id_start> <PDBx:frames>201</PDBx:frames> <PDBx:integration_time>3.0</PDBx:integration_time> </PDBx:diffrn_scan> </PDBx:diffrn_scanCategory> <PDBx:diffrn_scan_axisCategory> <PDBx:diffrn_scan_axis axis_id="omega" scan_id="1"> <PDBx:angle_increment>0.1</PDBx:angle_increment> <PDBx:angle_range>20.0</PDBx:angle_range> <PDBx:angle_start>200.0</PDBx:angle_start> <PDBx:displacement_increment xsi:nil="true" /> <PDBx:displacement_range xsi:nil="true" /> <PDBx:displacement_start xsi:nil="true" /> </PDBx:diffrn_scan_axis> <PDBx:diffrn_scan_axis axis_id="kappa" scan_id="1"> <PDBx:angle_increment>0.0</PDBx:angle_increment> <PDBx:angle_range>0.0</PDBx:angle_range> <PDBx:angle_start>-40.0</PDBx:angle_start> <PDBx:displacement_increment xsi:nil="true" /> <PDBx:displacement_range xsi:nil="true" /> <PDBx:displacement_start xsi:nil="true" /> </PDBx:diffrn_scan_axis> <PDBx:diffrn_scan_axis axis_id="phi" scan_id="1"> <PDBx:angle_increment>0.0</PDBx:angle_increment> <PDBx:angle_range>0.0</PDBx:angle_range> <PDBx:angle_start>127.5</PDBx:angle_start> <PDBx:displacement_increment xsi:nil="true" /> <PDBx:displacement_range xsi:nil="true" /> <PDBx:displacement_start xsi:nil="true" /> </PDBx:diffrn_scan_axis> <PDBx:diffrn_scan_axis axis_id="tranz" scan_id="1"> <PDBx:angle_increment xsi:nil="true" /> <PDBx:angle_range xsi:nil="true" /> <PDBx:angle_start xsi:nil="true" /> <PDBx:displacement_increment>0.0</PDBx:displacement_increment> <PDBx:displacement_range>0.0</PDBx:displacement_range> <PDBx:displacement_start>2.3</PDBx:displacement_start> </PDBx:diffrn_scan_axis> </PDBx:diffrn_scan_axisCategory> <PDBx:diffrn_scan_frameCategory> <PDBx:diffrn_scan_frame frame_id="mad_L2_018" scan_id="1"> <PDBx:date>2001-11-18T03:27:33</PDBx:date> <PDBx:frame_number>18</PDBx:frame_number> <PDBx:integration_time>3.0</PDBx:integration_time> </PDBx:diffrn_scan_frame> </PDBx:diffrn_scan_frameCategory> <PDBx:diffrn_scan_frame_axisCategory> <PDBx:diffrn_scan_frame_axis axis_id="omega" frame_id="mad_L2_018"> <PDBx:angle>201.8</PDBx:angle> <PDBx:angle_increment>0.1</PDBx:angle_increment> <PDBx:displacement xsi:nil="true" /> <PDBx:displacement_increment xsi:nil="true" /> </PDBx:diffrn_scan_frame_axis> <PDBx:diffrn_scan_frame_axis axis_id="kappa" frame_id="mad_L2_018"> <PDBx:angle>-40.0</PDBx:angle> <PDBx:angle_increment>0.0</PDBx:angle_increment> <PDBx:displacement xsi:nil="true" /> <PDBx:displacement_increment xsi:nil="true" /> </PDBx:diffrn_scan_frame_axis> <PDBx:diffrn_scan_frame_axis axis_id="phi" frame_id="mad_L2_018"> <PDBx:angle>127.5</PDBx:angle> <PDBx:angle_increment>0.0</PDBx:angle_increment> <PDBx:displacement xsi:nil="true" /> <PDBx:displacement_increment xsi:nil="true" /> </PDBx:diffrn_scan_frame_axis> <PDBx:diffrn_scan_frame_axis axis_id="tranz" frame_id="mad_L2_018"> <PDBx:angle xsi:nil="true" /> <PDBx:angle_increment xsi:nil="true" /> <PDBx:displacement>2.3</PDBx:displacement> <PDBx:displacement_increment>0.0</PDBx:displacement_increment> </PDBx:diffrn_scan_frame_axis> </PDBx:diffrn_scan_frame_axisCategory> 0 1 0 1 0 1 1 1 1 1 0 1 0 1 0 1 0 1 1 diffrn_scanCategory This property indicates that datablock has a category holder diffrn_scanCategory. diffrn_scanCategory This property indicates that diffrn_scanCategory. has a category diffrn_scan. diffrn_scanItem Abstract datatype property for diffrn_scan items. reference_to_diffrn_scan cross-reference to diffrn_scan. referenced_by_diffrn_scan cross-reference from diffrn_scan. diffrn_scan.date_end The date and time of the end of the scan. Note that this may be an estimate generated during the scan, before the precise time of the end of the scan is known, in which case attribute date_end_estimated in category diffrn_scan should be used instead. diffrn_scan.date_end_estimated The estimated date and time of the end of the scan. Note that this may be generated at the start or during the scan, before the precise time of the end of the scan is known. diffrn_scan.date_start The date and time of the start of the scan. diffrn_scan.frame_id_end The value of this data item is the identifier of the last frame in the scan. This item is a pointer to attribute id in category diffrn_data_frame in the DIFFRN_DATA_FRAME category. diffrn_scan.frame_id_start The value of this data item is the identifier of the first frame in the scan. This item is a pointer to attribute id in category diffrn_data_frame in the DIFFRN_DATA_FRAME category. diffrn_scan.frames The value of this data item is the number of frames in the scan. diffrn_scan.integration_time Approximate average time in seconds to integrate each step of the scan. The precise time for integration of each particular step must be provided in attribute integration_time in category diffrn_scan_frame, even if all steps have the same integration time. diffrn_scan.time_period Approximate average time in seconds between the start of each step of the scan. The precise start-to-start time increment of each particular step may be provided in attribute time_period in category diffrn_scan_frame. diffrn_scan.time_rstrt_incr Approximate average time in seconds between the end of integration of each step of the scan and the start of integration of the next step. In general, this will agree with attribute time_rstrt_incr in category diffrn_scan_frame . The sum of the values of attribute integration_time in category diffrn_scan_frame and attribute time_rstrt_incr in category diffrn_scan_frame is the time from the start of integration of one frame and the start of integration for the next frame and should equal the value of attribute time_period in category diffrn_scan_frame for this frame. If the individual frame values vary, then the value of attribute time_rstrt_incr in category diffrn_scan will be representative of the ensemble of values of attribute time_rstrt_incr in category diffrn_scan_frame (e.g. the mean). diffrn_scan.id The value of attribute id in category diffrn_scan uniquely identifies each scan. The identifier is used to tie together all the information about the scan. 0 diffrn_scan_axis Data items in the DIFFRN_SCAN_AXIS category describe the settings of axes for particular scans. Unspecified axes are assumed to be at their zero points. 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 diffrn_scan_axisCategory This property indicates that datablock has a category holder diffrn_scan_axisCategory. diffrn_scan_axisCategory This property indicates that diffrn_scan_axisCategory. has a category diffrn_scan_axis. diffrn_scan_axisItem Abstract datatype property for diffrn_scan_axis items. reference_to_diffrn_scan_axis cross-reference to diffrn_scan_axis. referenced_by_diffrn_scan_axis cross-reference from diffrn_scan_axis. diffrn_scan_axis.angle_increment The increment for each step for the specified axis in degrees. In general, this will agree with attribute angle_increment in category diffrn_scan_frame_axis . The sum of the values of attribute angle in category diffrn_scan_frame_axis and attribute angle_increment in category diffrn_scan_frame_axis is the angular setting of the axis at the end of the integration time for a given frame. If the individual frame values vary, then the value of attribute angle_increment in category diffrn_scan_axis will be representative of the ensemble of values of attribute angle_increment in category diffrn_scan_frame_axis (e.g. the mean). diffrn_scan_axis.angle_range The range from the starting position for the specified axis in degrees. diffrn_scan_axis.angle_rstrt_incr The increment after each step for the specified axis in degrees. In general, this will agree with attribute angle_rstrt_incr in category diffrn_scan_frame_axis . The sum of the values of attribute angle, in category diffrn_scan_frame_axis attribute angle_increment in category diffrn_scan_frame_axis and attribute angle_rstrt_incr in category diffrn_scan_frame_axis is the angular setting of the axis at the start of the integration time for the next frame relative to a given frame and should equal attribute angle in category diffrn_scan_frame_axis for this next frame. If the individual frame values vary, then the value of attribute angle_rstrt_incr in category diffrn_scan_axis will be representative of the ensemble of values of attribute angle_rstrt_incr in category diffrn_scan_frame_axis (e.g. the mean). diffrn_scan_axis.angle_start The starting position for the specified axis in degrees. diffrn_scan_axis.displacement_increment The increment for each step for the specified axis in millimetres. In general, this will agree with attribute displacement_increment. in category diffrn_scan_frame_axis The sum of the values of attribute displacement in category diffrn_scan_frame_axis and attribute displacement_increment in category diffrn_scan_frame_axis is the angular setting of the axis at the end of the integration time for a given frame. If the individual frame values vary, then the value of attribute displacement_increment in category diffrn_scan_axis will be representative of the ensemble of values of attribute displacement_increment in category diffrn_scan_frame_axis (e.g. the mean). diffrn_scan_axis.displacement_range The range from the starting position for the specified axis in millimetres. diffrn_scan_axis.displacement_rstrt_incr The increment for each step for the specified axis in millimetres. In general, this will agree with attribute displacement_rstrt_incr. in category diffrn_scan_frame_axis The sum of the values of attribute displacement, in category diffrn_scan_frame_axis attribute displacement_increment in category diffrn_scan_frame_axis and attribute displacement_rstrt_incr in category diffrn_scan_frame_axis is the angular setting of the axis at the start of the integration time for the next frame relative to a given frame and should equal attribute displacement in category diffrn_scan_frame_axis for this next frame. If the individual frame values vary, then the value of attribute displacement_rstrt_incr in category diffrn_scan_axis will be representative of the ensemble of values of attribute displacement_rstrt_incr in category diffrn_scan_frame_axis (e.g. the mean). diffrn_scan_axis.displacement_start The starting position for the specified axis in millimetres. diffrn_scan_axis.reference_angle The setting of the specified axis in degrees against which measurements of the reference beam centre and reference detector distance should be made. In general, this will agree with attribute reference_angle. in category diffrn_scan_frame_axis If the individual frame values vary, then the value of attribute reference_angle in category diffrn_scan_axis will be representative of the ensemble of values of attribute reference_angle in category diffrn_scan_frame_axis (e.g. the mean). If not specified, the value defaults to zero. diffrn_scan_axis.reference_displacement The setting of the specified axis in millimetres against which measurements of the reference beam centre and reference detector distance should be made. In general, this will agree with attribute reference_displacement. in category diffrn_scan_frame_axis If the individual frame values vary, then the value of attribute reference_displacement in category diffrn_scan_axis will be representative of the ensemble of values of attribute reference_displacement in category diffrn_scan_frame_axis (e.g. the mean). diffrn_scan_axis.axis_id The value of this data item is the identifier of one of the axes for the scan for which settings are being specified. Multiple axes may be specified for the same value of attribute id. in category diffrn_scan This item is a pointer to attribute id in category axis in the AXIS category. diffrn_scan_axis.scan_id The value of this data item is the identifier of the scan for which axis settings are being specified. Multiple axes may be specified for the same value of attribute id. in category diffrn_scan This item is a pointer to attribute id in category diffrn_scan in the DIFFRN_SCAN category. 0 diffrn_scan_collection Data items in the DIFFRN_SCAN_COLLECTION category describe the collection strategy for each scan. This category is a preliminary version being developed as synchrotron and XFEL collection strategies evolve. Example 1 - Describing a multi-wedge raster scan. <PDBx:diffrn_scan_collectionCategory> <PDBx:diffrn_scan_collection scan_id="multi_wedge"> <PDBx:details> scan 20 micrometre beam in 100 micrometre steps on 31 by 46 alternating raster of 20 degree wedges</PDBx:details> </PDBx:diffrn_scan_collection> </PDBx:diffrn_scan_collectionCategory> 0 1 0 1 0 1 1 diffrn_scan_collectionCategory This property indicates that datablock has a category holder diffrn_scan_collectionCategory. diffrn_scan_collectionCategory This property indicates that diffrn_scan_collectionCategory. has a category diffrn_scan_collection. diffrn_scan_collectionItem Abstract datatype property for diffrn_scan_collection items. reference_to_diffrn_scan_collection cross-reference to diffrn_scan_collection. referenced_by_diffrn_scan_collection cross-reference from diffrn_scan_collection. diffrn_scan_collection.details The value of attribute details in category diffrn_scan_collection should give a description of special aspects of each collection strategy. diffrn_scan_collection.translation_width The value of attribute translation_width in category diffrn_scan_collection gives the average single step translation in micrometres in collection strategies for which this information is appropriate, e.g. 'vector'. diffrn_scan_collection.type The value of attribute type in category diffrn_scan_collection identifies the strategy used in this scan, e.g. `rotation', 'raster', 'vector', 'still', etc. The default is 'rotation'. diffrn_scan_collection.scan_id The value of attribute scan_id in category diffrn_scan_collection identifies the scan containing this frame. This item is a pointer to attribute id in category diffrn_scan in the DIFFRN_SCAN category. In the case of a single-scan dataset, the value is implicit. 0 diffrn_scan_frame Data items in the DIFFRN_SCAN_FRAME category describe the relationships of particular frames to scans. 0 1 0 1 1 1 0 1 0 1 0 1 1 1 diffrn_scan_frameCategory This property indicates that datablock has a category holder diffrn_scan_frameCategory. diffrn_scan_frameCategory This property indicates that diffrn_scan_frameCategory. has a category diffrn_scan_frame. diffrn_scan_frameItem Abstract datatype property for diffrn_scan_frame items. reference_to_diffrn_scan_frame cross-reference to diffrn_scan_frame. referenced_by_diffrn_scan_frame cross-reference from diffrn_scan_frame. diffrn_scan_frame.date The date and time of the start of the frame being scanned. diffrn_scan_frame.frame_number The value of this data item is the number of the frame within the scan, starting with 1. It is not necessarily the same as the value of attribute frame_id, in category diffrn_scan_frame but it may be. diffrn_scan_frame.integration_time The time in seconds to integrate this step of the scan. This should be the precise time of integration of each particular frame. The value of this data item should be given explicitly for each frame and not inferred from the value of attribute integration_time in category diffrn_scan. diffrn_scan_frame.polarizn_Stokes_I The quantity Ip+In+Inp, where Ip is the intensity (amplitude squared) of the electric vector in the plane of polarization, In is the intensity (amplitude squared) of the electric vector in the plane of the normal to the plane of polarization, and Inp is the intensity (amplitude squared) of the non-polarized (incoherent) electric vector. This is an average or other representative sample of the frame. This is the first of the Stokes polarization parameters, I, Q, U, V [also known as I, M, C, S; see Berry et al. (1977)]. If the absolute intensity is not known, the value 1.0 is assumed for I, and all four Stokes parameters are dimensionless. When the absolute intensity is known, all four Stokes parameters are in units of watts per square metre. Note that, if the polarized intensity Ip+In is required, (Ip+In)^2^ is the sum of Q^2^+U^2^+V^2^. Reference: Berry, H. H., Gabrielse, G. & Livingston, A. E. (1977). 'Measurement of the Stokes parameters of light', Appl. Optics, 16:12, 3200--3205. diffrn_scan_frame.time_period The time in seconds between the start of this frame and the start of the next frame, if any. If there is no next frame, a null value should be given. diffrn_scan_frame.time_rstrt_incr The time in seconds between the end of integration of this step of the scan and the start of integration of the next step. The sum of the values of attribute integration_time in category diffrn_scan_frame and attribute time_rstrt_incr in category diffrn_scan_frame is the time from the start of integration of one frame and the start of integration for the next frame and should equal the value of attribute time_period in category diffrn_scan_frame for this frame. The value of attribute time_rstrt_incr in category diffrn_scan will be representative of the ensemble of values of attribute time_rstrt_incr in category diffrn_scan_frame (e.g. the mean). If there is no next frame, a null value should be given. diffrn_scan_frame.frame_id The value of this data item is the identifier of the frame being examined. This item is a pointer to attribute id in category diffrn_data_frame in the DIFFRN_DATA_FRAME category. diffrn_scan_frame.scan_id The value of attribute scan_id in category diffrn_scan_frame identifies the scan containing this frame. This item is a pointer to attribute id in category diffrn_scan in the DIFFRN_SCAN category. 0 diffrn_scan_frame_axis Data items in the DIFFRN_SCAN_FRAME_AXIS category describe the settings of axes for particular frames. Unspecified axes are assumed to be at their zero points. If, for any given frame, nonzero values apply for any of the data items in this category, those values should be given explicitly in this category and not simply inferred from values in DIFFRN_SCAN_AXIS. 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 diffrn_scan_frame_axisCategory This property indicates that datablock has a category holder diffrn_scan_frame_axisCategory. diffrn_scan_frame_axisCategory This property indicates that diffrn_scan_frame_axisCategory. has a category diffrn_scan_frame_axis. diffrn_scan_frame_axisItem Abstract datatype property for diffrn_scan_frame_axis items. reference_to_diffrn_scan_frame_axis cross-reference to diffrn_scan_frame_axis. referenced_by_diffrn_scan_frame_axis cross-reference from diffrn_scan_frame_axis. diffrn_scan_frame_axis.angle The setting of the specified axis in degrees for this frame. This is the setting at the start of the integration time. diffrn_scan_frame_axis.angle_increment The increment for this frame for the angular setting of the specified axis in degrees. The sum of the values of attribute angle in category diffrn_scan_frame_axis and attribute angle_increment in category diffrn_scan_frame_axis is the angular setting of the axis at the end of the integration time for this frame. diffrn_scan_frame_axis.angle_rstrt_incr The increment after this frame for the angular setting of the specified axis in degrees. The sum of the values of attribute angle, in category diffrn_scan_frame_axis attribute angle_increment in category diffrn_scan_frame_axis and attribute angle_rstrt_incr in category diffrn_scan_frame_axis is the angular setting of the axis at the start of the integration time for the next frame and should equal attribute angle in category diffrn_scan_frame_axis for this next frame. diffrn_scan_frame_axis.displacement The setting of the specified axis in millimetres for this frame. This is the setting at the start of the integration time. diffrn_scan_frame_axis.displacement_increment The increment for this frame for the displacement setting of the specified axis in millimetres. The sum of the values of attribute displacement in category diffrn_scan_frame_axis and attribute displacement_increment in category diffrn_scan_frame_axis is the angular setting of the axis at the end of the integration time for this frame. diffrn_scan_frame_axis.displacement_rstrt_incr The increment for this frame for the displacement setting of the specified axis in millimetres. The sum of the values of attribute displacement, in category diffrn_scan_frame_axis attribute displacement_increment in category diffrn_scan_frame_axis and attribute displacement_rstrt_incr in category diffrn_scan_frame_axis is the angular setting of the axis at the start of the integration time for the next frame and should equal attribute displacement in category diffrn_scan_frame_axis for this next frame. diffrn_scan_frame_axis.reference_angle The setting of the specified axis in degrees against which measurements of the reference beam centre and reference detector distance should be made. This is normally the same for all frames, but the option is provided here of making changes when needed. If not provided, it is assumed to be zero. diffrn_scan_frame_axis.reference_displacement The setting of the specified axis in millimetres for this frame against which measurements of the reference beam centre and reference detector distance should be made. This is normally the same for all frames, but the option is provided here of making changes when needed. If not provided, it is assumed to be equal to attribute displacement in category diffrn_scan_frame_axis. diffrn_scan_frame_axis.axis_id The value of this data item is the identifier of one of the axes for the frame for which settings are being specified. Multiple axes may be specified for the same value of attribute frame_id. in category diffrn_scan_frame This item is a pointer to attribute id in category axis in the AXIS category. diffrn_scan_frame_axis.frame_id The value of this data item is the identifier of the frame for which axis settings are being specified. Multiple axes may be specified for the same value of attribute frame_id. in category diffrn_scan_frame This item is a pointer to attribute id in category diffrn_data_frame in the DIFFRN_DATA_FRAME category. 0 diffrn_source Data items in the DIFFRN_SOURCE category record details of the source of radiation used in the diffraction experiment. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:diffrn_sourceCategory> <PDBx:diffrn_source diffrn_id="s1"> <PDBx:current>180</PDBx:current> <PDBx:power>50</PDBx:power> <PDBx:size>8mm x 0.4 mm broad-focus</PDBx:size> <PDBx:source>rotating anode</PDBx:source> <PDBx:type>Rigaku RU-200</PDBx:type> </PDBx:diffrn_source> </PDBx:diffrn_sourceCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 diffrn_sourceCategory This property indicates that datablock has a category holder diffrn_sourceCategory. diffrn_sourceCategory This property indicates that diffrn_sourceCategory. has a category diffrn_source. diffrn_sourceItem Abstract datatype property for diffrn_source items. reference_to_diffrn_source cross-reference to diffrn_source. referenced_by_diffrn_source cross-reference from diffrn_source. diffrn_source.current The current in milliamperes at which the radiation source was operated. diffrn_source.details A description of special aspects of the radiation source used. diffrn_source.pdbx_source_specific_beamline Beamline for synchrotron source. 6A2 7.2 9.5 9.6 A-1 A1 BL-6A BW6 BW7B F-1 F1 PX7.2 PX9.6 UNDULATOR W32 WIGGLER X11 X12C X25 X26-C X31 X4A X8C diffrn_source.pdbx_synchrotron_beamline Synchrotron beamline. diffrn_source.pdbx_synchrotron_site Synchrotron site. diffrn_source.pdbx_synchrotron_y_n Yes/No if synchrotron source was used or not. Y N diffrn_source.pdbx_wavelength Wavelength of radiation. diffrn_source.pdbx_wavelength_list Comma separated list of wavelengths or wavelength range. diffrn_source.power The power in kilowatts at which the radiation source was operated. diffrn_source.size The dimensions of the source as viewed from the sample. 8mm x 0.4 mm fine-focus broad focus diffrn_source.source The general class of the radiation source. sealed X-ray tube nuclear reactor spallation source electron microscope rotating-anode X-ray tube synchrotron diffrn_source.take-off_angle The complement of the angle in degrees between the normal to the surface of the X-ray tube target and the primary X-ray beam for beams generated by traditional X-ray tubes. 1.5 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn Fr Ra Ac Th Pa U Np Pu Am Cm Bk Cf Es Fm Md No Lr The chemical element symbol for the X-ray target (usually the anode) used to generate X-rays. This can also be used for spallation sources. diffrn_source.type The make, model or name of the source of radiation. NSLS beamline X8C Rigaku RU200 diffrn_source.voltage The voltage in kilovolts at which the radiation source was operated. diffrn_source.diffrn_id This data item is a pointer to attribute id in category diffrn in the DIFFRN category. 0 diffrn_standard_refln Data items in the DIFFRN_STANDARD_REFLN category record details about the reflections treated as standards during the measurement of a set of diffraction intensities. Note that these are the individual standard reflections, not the results of the analysis of the standard reflections. Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. <PDBx:diffrn_standard_reflnCategory> <PDBx:diffrn_standard_refln code="1" diffrn_id="s1"> <PDBx:index_h>3</PDBx:index_h> <PDBx:index_k>2</PDBx:index_k> <PDBx:index_l>4</PDBx:index_l> </PDBx:diffrn_standard_refln> <PDBx:diffrn_standard_refln code="1" diffrn_id="s1"> <PDBx:index_h>1</PDBx:index_h> <PDBx:index_k>9</PDBx:index_k> <PDBx:index_l>1</PDBx:index_l> </PDBx:diffrn_standard_refln> <PDBx:diffrn_standard_refln code="1" diffrn_id="s1"> <PDBx:index_h>3</PDBx:index_h> <PDBx:index_k>0</PDBx:index_k> <PDBx:index_l>10</PDBx:index_l> </PDBx:diffrn_standard_refln> </PDBx:diffrn_standard_reflnCategory> 1 1 1 1 1 1 1 1 diffrn_standard_reflnCategory This property indicates that datablock has a category holder diffrn_standard_reflnCategory. diffrn_standard_reflnCategory This property indicates that diffrn_standard_reflnCategory. has a category diffrn_standard_refln. diffrn_standard_reflnItem Abstract datatype property for diffrn_standard_refln items. reference_to_diffrn_standard_refln cross-reference to diffrn_standard_refln. referenced_by_diffrn_standard_refln cross-reference from diffrn_standard_refln. diffrn_standard_refln.index_h Miller index h of a standard reflection used in the diffraction measurement process. diffrn_standard_refln.index_k Miller index k of a standard reflection used in the diffraction measurement process. diffrn_standard_refln.index_l Miller index l of a standard reflection used in the diffraction measurement process. diffrn_standard_refln.code The code identifying a reflection measured as a standard reflection with the indices attribute index_h, in category diffrn_standard_refln attribute index_k in category diffrn_standard_refln and attribute index_l in category diffrn_standard_refln. This is the same code as the attribute standard_code in category diffrn_refln in the DIFFRN_REFLN list. 1 2 c1 c2 diffrn_standard_refln.diffrn_id This data item is a pointer to attribute id in category diffrn in the DIFFRN category. 0 diffrn_standards Data items in the DIFFRN_STANDARDS category record details about the set of standard reflections used to monitor intensity stability during the measurement of diffraction intensities. Note that these records describe properties common to the set of standard reflections, not the standard reflections themselves. Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. <PDBx:diffrn_standardsCategory> <PDBx:diffrn_standards diffrn_id="s1"> <PDBx:decay_>0</PDBx:decay_> <PDBx:interval_time>120</PDBx:interval_time> <PDBx:number>3</PDBx:number> </PDBx:diffrn_standards> </PDBx:diffrn_standardsCategory> 0 1 0 1 0 1 0 1 0 1 0 1 1 diffrn_standardsCategory This property indicates that datablock has a category holder diffrn_standardsCategory. diffrn_standardsCategory This property indicates that diffrn_standardsCategory. has a category diffrn_standards. diffrn_standardsItem Abstract datatype property for diffrn_standards items. reference_to_diffrn_standards cross-reference to diffrn_standards. referenced_by_diffrn_standards cross-reference from diffrn_standards. diffrn_standards.decay_ The percentage decrease in the mean of the intensities for the set of standard reflections from the start of the measurement process to the end. This value usually affords a measure of the overall decay in crystal quality during the diffraction measurement process. Negative values are used in exceptional instances where the final intensities are greater than the initial ones. diffrn_standards.interval_count The number of reflection intensities between the measurement of standard reflection intensities. diffrn_standards.interval_time The time in minutes between the measurement of standard reflection intensities. diffrn_standards.number The number of unique standard reflections used during the measurement of the diffraction intensities. diffrn_standards.scale_sigma The standard uncertainty (estimated standard deviation) of the individual mean standard scales applied to the intensity data. diffrn_standards.scale_u The standard uncertainty of the individual mean standard scales applied to the intensity data. diffrn_standards.diffrn_id This data item is a pointer to attribute id in category diffrn in the DIFFRN category. 0 em_2d_crystal_entity Data items in the EM_SYMMETRY_2DX category record 2D crystal symmetry parameters utilized in a 3DEM reconstruction. 1 1 0 1 0 1 1 1 1 1 1 1 1 1 1 1 em_2d_crystal_entityCategory This property indicates that datablock has a category holder em_2d_crystal_entityCategory. em_2d_crystal_entityCategory This property indicates that em_2d_crystal_entityCategory. has a category em_2d_crystal_entity. em_2d_crystal_entityItem Abstract datatype property for em_2d_crystal_entity items. reference_to_em_2d_crystal_entity cross-reference to em_2d_crystal_entity. referenced_by_em_2d_crystal_entity cross-reference from em_2d_crystal_entity. em_2d_crystal_entity.angle_gamma Unit-cell angle gamma in degrees. em_2d_crystal_entity.c_sampling_length Length used to sample the reciprocal lattice lines in the c-direction. em_2d_crystal_entity.entity_assembly_id Corresponding key in _em_entity_assembly category. em_2d_crystal_entity.length_a Unit-cell length a in angstroms. 62.4 em_2d_crystal_entity.length_b Unit-cell length b in angstroms. 62.4 em_2d_crystal_entity.length_c Thickness of 2D crystal 62.4 P 1 P 2 P 1 2 P 1 21 C 1 2 P 2 2 2 P 2 2 21 P 2 21 21 C 2 2 2 P 4 P 4 2 2 P 4 21 2 P 3 P 3 1 2 P 3 2 1 P 6 P 6 2 2 There are 17 plane groups classified as oblique, rectangular, square, and hexagonal. To describe the symmetry of 2D crystals of biological molecules, plane groups are expanded to equivalent noncentrosymmetric space groups. The 2D crystal plane corresponds to the 'ab' plane of the space group. Enumerated space group descriptions include the plane group number in parentheses, the H-M plane group symbol, and the plane group class. em_2d_crystal_entity.id PRIMARY KEY em_2d_crystal_entity.image_processing_id pointer to attribute id in category em_image_processing in the EM_IMAGE_PROCESSING category. 0 em_2d_projection_selection Data items in the EM_2D_PROJECTION_SELECTION category record details of images from scanned micrographs and the number of particles selected from a scanned set of micrographs. Example 1 <PDBx:em_2d_projection_selectionCategory> <PDBx:em_2d_projection_selection entry_id="1ABC"> <PDBx:details xsi:nil="true" /> <PDBx:method>INTERACTIVE</PDBx:method> <PDBx:num_particles>52346</PDBx:num_particles> <PDBx:software_name>EMAN2 BOXER</PDBx:software_name> </PDBx:em_2d_projection_selection> </PDBx:em_2d_projection_selectionCategory> 0 1 0 1 1 1 0 1 0 1 0 1 1 em_2d_projection_selectionCategory This property indicates that datablock has a category holder em_2d_projection_selectionCategory. em_2d_projection_selectionCategory This property indicates that em_2d_projection_selectionCategory. has a category em_2d_projection_selection. em_2d_projection_selectionItem Abstract datatype property for em_2d_projection_selection items. reference_to_em_2d_projection_selection cross-reference to em_2d_projection_selection. referenced_by_em_2d_projection_selection cross-reference from em_2d_projection_selection. em_2d_projection_selection.citation_id This data item is a pointer to attribute id in category citation in the CITATION category. em_2d_projection_selection.details Any additional details used for selecting observed assemblies. negative monitor contrast facilitated particle picking em_2d_projection_selection.id unique identifier for each projection selection description em_2d_projection_selection.method The method used for selecting observed assemblies. particles picked interactively from monitor em_2d_projection_selection.num_particles The number of particles selected from the projection set of images. 840 em_2d_projection_selection.software_name The software used to select 2d projections. em_2d_projection_selection.entry_id entry id 0 em_3d_crystal_entity Data items in the EM_SYMMETRY_3DX category record 3D crystal symmetry parameters utilized in 3DEM reconstruction averaging. 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 em_3d_crystal_entityCategory This property indicates that datablock has a category holder em_3d_crystal_entityCategory. em_3d_crystal_entityCategory This property indicates that em_3d_crystal_entityCategory. has a category em_3d_crystal_entity. em_3d_crystal_entityItem Abstract datatype property for em_3d_crystal_entity items. reference_to_em_3d_crystal_entity cross-reference to em_3d_crystal_entity. referenced_by_em_3d_crystal_entity cross-reference from em_3d_crystal_entity. em_3d_crystal_entity.angle_alpha Unit-cell angle alpha in degrees. 120.0 em_3d_crystal_entity.angle_beta Unit-cell angle beta in degrees. 120.0 em_3d_crystal_entity.angle_gamma Unit-cell angle gamma in degrees. 120.0 em_3d_crystal_entity.length_a Unit-cell length a in angstroms. 62.4 em_3d_crystal_entity.length_b Unit-cell length b in angstroms. 62.4 em_3d_crystal_entity.length_c Unit-cell length c in angstroms. 62.4 em_3d_crystal_entity.space_group_name Space group name. P 1 P 21 21 2 I 4 H 3 em_3d_crystal_entity.space_group_num Space group number. 22 em_3d_crystal_entity.id PRIMARY KEY em_3d_crystal_entity.image_processing_id pointer to attribute id in category em_image_processing in the EM_IMAGE_PROCESSING category. 0 em_3d_fitting Data items in the 3D_FITTING category record details of the method of fitting atomic coordinates from a PDB file into a 3d-em volume map file Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYL <PDBx:em_3d_fittingCategory> <PDBx:em_3d_fitting entry_id="1DYL" id="1"> <PDBx:details> THE CRYSTAL STRUCTURE OF THE CAPSID PROTEIN FROM CHOI ET AL (1997) PROTEINS 3 27:345-359 (SUBUNIT A OF PDB FILE 1VCQ) WAS PLACED INTO THE CRYO-EM DENSITY MAP. THE CAPSID PROTEIN WAS FIRST MANUALLY POSITIONED INTO THE CRYO-EM DENSITY CORRESPONDING TO POSITIONS OF THE FOUR INDEPENDENT MONOMER DENSITIES BETWEEN THE INNER LEAFLET OF THE BILAYER AND THE RNA. THESE POSITIONS WERE THEN REFINED BY RIGID BODY REFINEMENT IN REAL SPACE WITH THE PROGRAM EMFIT (CHENG ET AL. 1995, CELL 80, 621-630). THE QUALITY OF THE FIT CAN BE SEEN FROM THE MAP DENSITY WITHIN THE PROTEIN. ALL 4563 ATOMS ARE IN DENSITY OF AT LEAST 4 SIGMA (96.73) ABOVE THE AVERAGE (512.04), 1167 ATOMS ARE IN DENSITY BETWEEN 4 AND 5 SIGMA, 3174 ATOMS ARE IN DENSITY BETWEEN 5 AND 6 SIGMA, AND 222 ATOMS ARE IN DENSTY OF 6 SIGMA OR ABOVE. THE VARIATION IN DENSITY OVER THE FITTED PROTEIN CAN BE VISUALIZED WITH THE PSEUDO TEMPERATURE FACTOR. THE DENSITY VALUE AT EACH ATOM IS GIVEN IN THE 8TH COLUM (USUALLY THE OCCUPANCY) AS THE NUMBER OF STANDARD DEVIATION ABOVE BACKGROUND. COLUMN NINE (USUALLY THE TEMPERATURE FACTOR) CONTAINS THE VALUE OF THE RELATIVE DENSITY WITHIN THE FITTED PROTEIN SCALED LINEARLY SO THAT THE MINIMUM DENSITY IS 100.0 AND THE MAXIMUM DENSITY IS 1.0. THE ATOMS THAT LIE IN THE LOWER DENSITY REGIONS WILL HAVE THE HIGHEST PSEUDO TEMPERATURE FACTORS.</PDBx:details> <PDBx:method>AUTOMATIC</PDBx:method> <PDBx:overall_b_value xsi:nil="true" /> <PDBx:ref_protocol>RIGID BODY REFINEMENT</PDBx:ref_protocol> <PDBx:ref_space>REAL</PDBx:ref_space> <PDBx:software_name>1</PDBx:software_name> <PDBx:target_criteria>R-FACTOR</PDBx:target_criteria> </PDBx:em_3d_fitting> </PDBx:em_3d_fittingCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 em_3d_fittingCategory This property indicates that datablock has a category holder em_3d_fittingCategory. em_3d_fittingCategory This property indicates that em_3d_fittingCategory. has a category em_3d_fitting. em_3d_fittingItem Abstract datatype property for em_3d_fitting items. reference_to_em_3d_fitting cross-reference to em_3d_fitting. referenced_by_em_3d_fitting cross-reference from em_3d_fitting. em_3d_fitting.details Any additional details regarding fitting of atomic coordinates into the 3DEM volume, including data and considerations from other methods used in computation of the model. Initial local fitting was done using Chimera and then NMFF was used for flexible fitting. em_3d_fitting.initial_refinement_model_id The value of attribute initial_refinement_model_id in category em_3d_fitting itentifies the id in the _pdbx_initial_refinement_model em_3d_fitting.method The method used to fit atomic coordinates into the 3dem reconstructed map. em_3d_fitting.overall_b_value The overall B (temperature factor) value for the 3d-em volume. 200 RIGID BODY FIT FLEXIBLE FIT BACKBONE TRACE AB INITIO MODEL OTHER The refinement protocol used. REAL RECIPROCAL A flag to indicate whether fitting was carried out in real or reciprocal refinement space. em_3d_fitting.software_name The software used for fitting atomic coordinates to the map. Situs, NMFF, YUP.scx, etc. em_3d_fitting.target_criteria The measure used to assess quality of fit of the atomic coordinates in the 3DEM map volume. Cross-correlation coefficient em_3d_fitting.entry_id This data item is a pointer to _entry_id in the ENTRY category. em_3d_fitting.id The value of attribute id in category em_3d_fitting must uniquely identify a fitting procedure of atomic coordinates into 3dem reconstructed map volume. 0 em_3d_fitting_list Data items in the 3D_FITTING_LIST category lists the methods of fitting atomic coordinates from a PDB file into a 3d-em volume map file Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYL <PDBx:em_3d_fitting_listCategory> <PDBx:em_3d_fitting_list _3d_fitting_id="l" id="1"> <PDBx:pdb_chain_id xsi:nil="true" /> <PDBx:pdb_entry_id>1VCQ</PDBx:pdb_entry_id> </PDBx:em_3d_fitting_list> </PDBx:em_3d_fitting_listCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 em_3d_fitting_listCategory This property indicates that datablock has a category holder em_3d_fitting_listCategory. em_3d_fitting_listCategory This property indicates that em_3d_fitting_listCategory. has a category em_3d_fitting_list. em_3d_fitting_listItem Abstract datatype property for em_3d_fitting_list items. reference_to_em_3d_fitting_list cross-reference to em_3d_fitting_list. referenced_by_em_3d_fitting_list cross-reference from em_3d_fitting_list. em_3d_fitting_list.accession_code This item identifies an accession code of the resource where the initial model is used em_3d_fitting_list.chain_id The ID of the biopolymer chain used for fitting, e.g., A. Please note that only one chain can be specified per instance. If all chains of a particular structure have been used for fitting, this field can be left blank. em_3d_fitting_list.chain_residue_range The residue ranges of the initial model used in this fitting. em_3d_fitting_list.details Details about the model used in fitting. The initial model consisted of the complete biological assembly for PDB entry 2GTL. em_3d_fitting_list.initial_refinement_model_id The value of attribute initial_refinement_model_id in category em_3d_fitting itentifies the id in the _pdbx_initial_refinement_model em_3d_fitting_list.pdb_chain_id The ID of the biopolymer chain used for fitting, e.g., A. Please note that only one chain can be specified per instance. If all chains of a particular structure have been used for fitting, this field can be left blank. The ID of the biopolymer chain used for fitting, e.g., A. Please note that only one chain can be specified per instance. If all chains of a particular structure have been used for fitting, this field can be left blank. em_3d_fitting_list.pdb_chain_residue_range Residue range for the identified chain. 5-545 em_3d_fitting_list.pdb_entry_id The PDB code for the entry used in fitting. 1EHZ PDB AlphaFold RoseTTAFold ModelArchive SwissModel Modeller ITasser Other This item identifies the resource of initial model used for refinement in silico model experimental model integrative model other This item describes the type of the initial model was generated em_3d_fitting_list._3d_fitting_id The value of attribute 3d_fitting_id in category em_3d_fitting_list is a pointer to attribute id in category em_3d_fitting in the 3d_fitting category em_3d_fitting_list.id PRIMARY KEY 0 em_3d_reconstruction Data items in the EM_3D_RECONSTRUCTION category record details of the 3D reconstruction procedure from 2D projections. Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYL <PDBx:em_3d_reconstructionCategory> <PDBx:em_3d_reconstruction id="1"> <PDBx:actual_pixel_size>2.52</PDBx:actual_pixel_size> <PDBx:ctf_correction_method xsi:nil="true" /> <PDBx:details xsi:nil="true" /> <PDBx:entry_id>1DYL</PDBx:entry_id> <PDBx:method>CROSS-COMMON LINES</PDBx:method> <PDBx:nominal_pixel_size>2.64</PDBx:nominal_pixel_size> <PDBx:resolution>9</PDBx:resolution> <PDBx:resolution_method xsi:nil="true" /> </PDBx:em_3d_reconstruction> </PDBx:em_3d_reconstructionCategory> 0 1 0 1 0 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 em_3d_reconstructionCategory This property indicates that datablock has a category holder em_3d_reconstructionCategory. em_3d_reconstructionCategory This property indicates that em_3d_reconstructionCategory. has a category em_3d_reconstruction. em_3d_reconstructionItem Abstract datatype property for em_3d_reconstruction items. reference_to_em_3d_reconstruction cross-reference to em_3d_reconstruction. referenced_by_em_3d_reconstruction cross-reference from em_3d_reconstruction. em_3d_reconstruction.actual_pixel_size The actual pixel size of the projection set of images in Angstroms. 2.8 5.76 em_3d_reconstruction.algorithm The reconstruction algorithm/technique used to generate the map. em_3d_reconstruction.citation_id This data item is a pointer to attribute id in category citation in the CITATION category. em_3d_reconstruction.ctf_correction_method The CTF-correction method. The Contrast Transfer Function CTF compensation for low contrast specimens (e.g. frozen-hydrated), for which phase contrast is the only significant mechanism, then higher defocus levels must be used to achieve any significant transfer, and several images at different focus levels must be combined to complete the information lost from the transfer gaps of any one image. The CTF correction can be applied to each extracted particle separately or to the whole micrograph after digitisation. The simplest level of compensation is to reverse phases at the negative lobes of the CTF. The volumes were CTF-corrected in defocus groups, with an average of approximately 999 individual images per group em_3d_reconstruction.details Any additional details used in the 3d reconstruction. a modified version of SPIDER program was used for the reconstruction em_3d_reconstruction.entry_id This data item is a pointer to attribute id in category entry in the ENTRY category. em_3d_reconstruction.euler_angles_details euler angles details EVEN/ODD MAPS REFINED TOTALLY INDEPENDENT (GOLD STANDARD) EVEN/ODD MAPS REFINED AGAINST THE SAME MODEL (SEMI-INDEPENDENT) Half-set refinement protocol (semi-independent or gold standard) em_3d_reconstruction.magnification_calibration The magnification calibration method for the 3d reconstruction. TMV images em_3d_reconstruction.method The algorithm method used for the 3d-reconstruction. cross-common lines polar Fourier transform (PFT) em_3d_reconstruction.nominal_pixel_size The nominal pixel size of the projection set of images in Angstroms. 3.11 6.78 em_3d_reconstruction.num_class_averages The number of classes used in the final 3d reconstruction 300 em_3d_reconstruction.num_particles The number of 2D projections or 3D subtomograms used in the 3d reconstruction 300 HALF-MAPS REFINED AGAINST SAME DATA HALF-MAPS REFINED INDEPENDENTLY HALF-MAPS REFINED WITH FREQUENCY RANGE OMITTED HALF-MAPS REFINED INDEPENDENTLY WITH FREQUENCY RANGE OMITTED OTHER Indicates details on how the half-map used for resolution determination (usually by FSC) have been generated. em_3d_reconstruction.resolution The final resolution (in angstroms) of the 3D reconstruction. 8.9 10.0 em_3d_reconstruction.resolution_method The method used to determine the final resolution of the 3d reconstruction. The Fourier Shell Correlation criterion as a measure of resolution is based on the concept of splitting the (2D) data set into two halves; averaging each and comparing them using the Fourier Ring Correlation (FRC) technique. FSC at 0.5 cut-off em_3d_reconstruction.software software name POINT HELICAL 2D CRYSTAL 3D CRYSTAL The type of symmetry applied to the reconstruction em_3d_reconstruction.id PRIMARY KEY em_3d_reconstruction.image_processing_id Foreign key to the EM_IMAGE_PROCESSING category 0 em_admin Administration-related data items Example 1 <PDBx:em_adminCategory> <PDBx:em_admin entry_id="D_100005"> <PDBx:current_status>REL</PDBx:current_status> <PDBx:deposition_date>2008-12-01</PDBx:deposition_date> <PDBx:details xsi:nil="true" /> <PDBx:last_update>2011-05-22</PDBx:last_update> <PDBx:map_release_date>2009-12-01</PDBx:map_release_date> </PDBx:em_admin> </PDBx:em_adminCategory> 0 1 1 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 0 1 1 1 1 em_adminCategory This property indicates that datablock has a category holder em_adminCategory. em_adminCategory This property indicates that em_adminCategory. has a category em_admin. em_adminItem Abstract datatype property for em_admin items. reference_to_em_admin cross-reference to em_admin. referenced_by_em_admin cross-reference from em_admin. YES NO Indicates whether the authors have declared that this is a composite map deposition PROC WAIT AUTH REUP REPL AUXU AUXS AUCO REFI POLC HPUB HOLD HOLD8W REL WDRN OBS This data item indicates the current status of the EMDB entry. em_admin.deposition_date date of the entry deposition PDBE RCSB PDBJ PDBC entry deposition site em_admin.details EMDB administration details em_admin.header_release_date date of header information release for this entry em_admin.last_update date of last update to the file em_admin.map_hold_date Date when the map is due to be released after a specific hold period. em_admin.map_release_date date of map release for this entry em_admin.obsoleted_date date that map entry was obsoleted RCSB PDBE PDBJ PDBC The site where the file was deposited. RCSB PDBE PDBJ PDBC YES NO Please indicate whether the current entry is intended to supersede a previously released entry. Please contact wwPDB annotation staff using the "Communication" page if you have any questions regarding how to answer this question. em_admin.title Title for the EMDB entry. em_admin.entry_id This data item is a pointer to attribute id in category entry. 0 em_assembly Data items in the EM_ASSEMBLY category record details about the imaged EM sample. Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYL <PDBx:em_assemblyCategory> <PDBx:em_assembly entry_id="1DYL" id="1"> <PDBx:aggregation_state>PARTICLE</PDBx:aggregation_state> <PDBx:composition>virus</PDBx:composition> <PDBx:details xsi:nil="true" /> <PDBx:mol_wt_exp xsi:nil="true" /> <PDBx:mol_wt_method xsi:nil="true" /> <PDBx:mol_wt_theo xsi:nil="true" /> <PDBx:name>virus</PDBx:name> <PDBx:num_components>1</PDBx:num_components> </PDBx:em_assembly> </PDBx:em_assemblyCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 em_assemblyCategory This property indicates that datablock has a category holder em_assemblyCategory. em_assemblyCategory This property indicates that em_assemblyCategory. has a category em_assembly. em_assemblyItem Abstract datatype property for em_assembly items. reference_to_em_assembly cross-reference to em_assembly. referenced_by_em_assembly cross-reference from em_assembly. 2D CRYSTAL 3D CRYSTAL INDIVIDUAL STRUCTURE FILAMENT ICOSAHEDRAL PARTICLE TISSUE CELL A description of the aggregation state of the assembly. em_assembly.composition The composition of the assembly. Protein/DNA complex Virus em_assembly.details Any additional details describing the imaged sample. The sample was monodisperse em_assembly.mol_wt_exp The value (in megadaltons) of the experimentally determined molecular weight of the assembly. 3.5 em_assembly.mol_wt_method The method used to determine the molecular weight. em_assembly.mol_wt_theo The value (in megadaltons) of the theoretically determined molecular weight of the assembly. 3.5 em_assembly.name The name of the assembly of observed complexes. MaB1 Fab Fragment bound to Human Rhinovirus em_assembly.num_components The number of components of the biological assembly. 3 em_assembly.entry_id This data item is a pointer to attribute id in category entry in the ENTRY category. em_assembly.id The value of attribute id in category em_assembly must uniquely identify a collection of observed complexes. 0 em_author_list Category to collect the authors of this entry Example 1 <PDBx:em_author_listCategory> <PDBx:em_author_list ordinal="1"> <PDBx:author>Miller, A.</PDBx:author> </PDBx:em_author_list> <PDBx:em_author_list ordinal="2"> <PDBx:author>Smith, J.T.</PDBx:author> </PDBx:em_author_list> </PDBx:em_author_listCategory> 1 1 0 1 1 em_author_listCategory This property indicates that datablock has a category holder em_author_listCategory. em_author_listCategory This property indicates that em_author_listCategory. has a category em_author_list. em_author_listItem Abstract datatype property for em_author_list items. reference_to_em_author_list cross-reference to em_author_list. referenced_by_em_author_list cross-reference from em_author_list. em_author_list.author Author of the EMDB entry in PDB format: Taylor, T.J. Taylor, D.J. em_author_list.identifier_ORCID The Open Researcher and Contributor ID (ORCID). 0000-0002-6681-547X em_author_list.ordinal ID 1 corresponds to the main author of the entry 0 em_buffer Data items in the BUFFER category record details of the sample buffer. 0 1 0 1 0 1 1 1 em_bufferCategory This property indicates that datablock has a category holder em_bufferCategory. em_bufferCategory This property indicates that em_bufferCategory. has a category em_buffer. em_bufferItem Abstract datatype property for em_buffer items. reference_to_em_buffer cross-reference to em_buffer. referenced_by_em_buffer cross-reference from em_buffer. em_buffer.details Additional details about the buffer. 20mM NaCl, 10mM Tris-HCL,1mM MgCl2,1mM EDTA em_buffer.name The name of the buffer. Polymix buffer em_buffer.pH The pH of the sample buffer. 5.5 em_buffer.id PRIMARY KEY em_buffer.specimen_id pointer to attribute id in category em_specimen 0 em_buffer_component Buffer category 0 1 0 1 0 1 0 1 1 1 em_buffer_componentCategory This property indicates that datablock has a category holder em_buffer_componentCategory. em_buffer_componentCategory This property indicates that em_buffer_componentCategory. has a category em_buffer_component. em_buffer_componentItem Abstract datatype property for em_buffer_component items. reference_to_em_buffer_component cross-reference to em_buffer_component. referenced_by_em_buffer_component cross-reference from em_buffer_component. em_buffer_component.concentration The concentration of the sample (arbitrary units). 1.35 em_buffer_component.concentration_units Units for the sample concentration value. mg/mL em_buffer_component.formula formula for buffer component NaCl em_buffer_component.name name of the buffer component sodium chloride em_buffer_component.buffer_id Foreign key to the entry category. em_buffer_component.id PRIMARY KEY 0 em_crystal_formation Description of growth of a 2D, 3D, or helical crystal array. 0 1 0 1 0 1 0 1 0 1 1 1 0 1 0 1 0 1 1 em_crystal_formationCategory This property indicates that datablock has a category holder em_crystal_formationCategory. em_crystal_formationCategory This property indicates that em_crystal_formationCategory. has a category em_crystal_formation. em_crystal_formationItem Abstract datatype property for em_crystal_formation items. reference_to_em_crystal_formation cross-reference to em_crystal_formation. referenced_by_em_crystal_formation cross-reference from em_crystal_formation. em_crystal_formation.atmosphere The type of atmosphere in which crystals were grown Crystallization was performed in an environmental chamber with constant nitrogen gas flow. em_crystal_formation.details Description of growth of a 2D, 3D, or helical crystal array. Lysozyme (200 mg/ml) was mixed 1 to 1 with precipitant solution (3.5M sodium chloride, 15% PEG5000, 50 mM sodium acetate pH 4.5). Microcrystals were grown by the hanging drop method. em_crystal_formation.instrument Instrument used to prepare the crystalline array Langmuir trough Gryphon LCP em_crystal_formation.lipid_mixture Description of the lipid mixture used for crystallization monoolein and monopalmitolein were mixed 1:1 em_crystal_formation.lipid_protein_ratio The molar ratio of lipid to protein in the crystallized sample 5.0 em_crystal_formation.specimen_id Foreign key relationship to the em_specimen category em_crystal_formation.temperature The value of the temperature in kelvin used for growing the crystals. 298 em_crystal_formation.time Time period for array crystallization, in time unit indicated (min, hr, day, month, year) 50 MINUTE HOUR DAY MONTH YEAR Time unit for array crystallization em_crystal_formation.id PRIMARY KEY 0 em_ctf_correction Description of the Contrast Transfer Function (CTF) correction Example 1 <PDBx:em_ctf_correctionCategory> <PDBx:em_ctf_correction id="1"> <PDBx:em_image_processing_id>1</PDBx:em_image_processing_id> <PDBx:type>PHASE FLIPPING ONLY</PDBx:type> </PDBx:em_ctf_correction> </PDBx:em_ctf_correctionCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 em_ctf_correctionCategory This property indicates that datablock has a category holder em_ctf_correctionCategory. em_ctf_correctionCategory This property indicates that em_ctf_correctionCategory. has a category em_ctf_correction. em_ctf_correctionItem Abstract datatype property for em_ctf_correction items. reference_to_em_ctf_correction cross-reference to em_ctf_correction. referenced_by_em_ctf_correction cross-reference from em_ctf_correction. YES NO Yes if CTF amplitude correction was performed em_ctf_correction.amplitude_correction_factor Amplitude correction factor used in CTF correction REAL RECIPROCAL CTF amplitude correction space MULTIPLICATION DIVISION CTF correction operation em_ctf_correction.details Any additional details about CTF correction CTF amplitude correction was performed following 3D reconstruction em_ctf_correction.em_image_processing_id Foreign key to the EM_IMAGE_PROCESSING category YES NO Yes if Phase reversal (flipping) was performed YES NO Yes if Anisotropic phase reversal (flipping) was performed REAL RECIPROCAL CTF phase reversal correction space em_ctf_correction.type Type of CTF correction applied em_ctf_correction.id PRIMARY KEY 0 em_db_reference Category holds links to raw data sources for the entry, e.g., held by a remote server. Example 1 <PDBx:em_db_referenceCategory> <PDBx:em_db_reference id="1"> <PDBx:access_code>1ABC</PDBx:access_code> <PDBx:db_name>PDB</PDBx:db_name> </PDBx:em_db_reference> </PDBx:em_db_referenceCategory> 1 1 1 1 0 1 0 1 1 em_db_referenceCategory This property indicates that datablock has a category holder em_db_referenceCategory. em_db_referenceCategory This property indicates that em_db_referenceCategory. has a category em_db_reference. em_db_referenceItem Abstract datatype property for em_db_reference items. reference_to_em_db_reference cross-reference to em_db_reference. referenced_by_em_db_reference cross-reference from em_db_reference. em_db_reference.access_code Unique identifier for a provided link. 1ABC EMD-5002 PDB EMDB The name of the database containing the related entry. em_db_reference.details A description of the related entry. map derived from same data with D7 symmetry imposed model derived from X-ray crystal structure 1ABC IN FRAME OTHER Indicates relationship of this entry with other entries in PDB and EMDB. em_db_reference.id PRIMARY KEY 0 em_db_reference_auxiliary Category holds links to raw data sources for the entry, e.g., held by a remote server. Example 1 <PDBx:em_db_reference_auxiliaryCategory> <PDBx:em_db_reference_auxiliary id="1"> <PDBx:link>http://www.ebi.ac.uk/pdbe/emdb/singleParticledir/SPIDER_FRANK_data</PDBx:link> <PDBx:link_type>2D EM DATA</PDBx:link_type> </PDBx:em_db_reference_auxiliary> </PDBx:em_db_reference_auxiliaryCategory> 1 1 1 1 1 em_db_reference_auxiliaryCategory This property indicates that datablock has a category holder em_db_reference_auxiliaryCategory. em_db_reference_auxiliaryCategory This property indicates that em_db_reference_auxiliaryCategory. has a category em_db_reference_auxiliary. em_db_reference_auxiliaryItem Abstract datatype property for em_db_reference_auxiliary items. reference_to_em_db_reference_auxiliary cross-reference to em_db_reference_auxiliary. referenced_by_em_db_reference_auxiliary cross-reference from em_db_reference_auxiliary. em_db_reference_auxiliary.link Hyperlink to the auxiliary data. 2D EM DATA CORRELATIVE LIGHT MICROSCOPY Type of auxiliary data stored at the indicated link. em_db_reference_auxiliary.id PRIMARY KEY 0 em_depositor_info Data items in the EM_DEPOSITOR INFO category record parameters for EM depositions that are provided by the depositor Example 1 <PDBx:em_depositor_infoCategory> <PDBx:em_depositor_info entry_id="D_10005049"> <PDBx:em_method_selection>yes</PDBx:em_method_selection> <PDBx:molecular_description_flag>yes</PDBx:molecular_description_flag> </PDBx:em_depositor_info> </PDBx:em_depositor_infoCategory> 1 1 0 1 1 em_depositor_infoCategory This property indicates that datablock has a category holder em_depositor_infoCategory. em_depositor_infoCategory This property indicates that em_depositor_infoCategory. has a category em_depositor_info. em_depositor_infoItem Abstract datatype property for em_depositor_info items. reference_to_em_depositor_info cross-reference to em_depositor_info. referenced_by_em_depositor_info cross-reference from em_depositor_info. Helical Single particle Subtomogram averaging Tomography Electron Diffraction The selected EM experimental method. yes no Records whether molecular/polymer entities of the EM sample will be described. em_depositor_info.entry_id This data item is a pointer to the ENTRY category. 0 em_depui Some internal items to power the deposition interface Example 1 <PDBx:em_depuiCategory> <PDBx:em_depui entry_id="1ABC"> <PDBx:depositor_hold_instructions>HOLD</PDBx:depositor_hold_instructions> <PDBx:macromolecule_description>YES</PDBx:macromolecule_description> <PDBx:obsolete_instructions xsi:nil="true" /> <PDBx:same_authors_as_pdb>NO</PDBx:same_authors_as_pdb> <PDBx:same_title_as_pdb>NO</PDBx:same_title_as_pdb> </PDBx:em_depui> </PDBx:em_depuiCategory> 0 1 1 1 1 1 0 1 1 1 1 1 1 em_depuiCategory This property indicates that datablock has a category holder em_depuiCategory. em_depuiCategory This property indicates that em_depuiCategory. has a category em_depui. em_depuiItem Abstract datatype property for em_depui items. reference_to_em_depui cross-reference to em_depui. referenced_by_em_depui cross-reference from em_depui. COMPOSITE MAP NO Indicates whether the authors have declared that this is a composite map deposition REL HOLD HOLD8W HPUB Choose the manner in which you would like the map and associated files (half maps, additional maps, masks, FSC curves, structure factors, layer lines, and images) to be released. Release of these files can be delayed either until publication of the associated primary citation or until one year after completion of the deposition. It is the responsibility of the depositor to notify the EMDB when the primary citation has been published. Please note that map-associated experimental information and metadata (header data) are made available to the public when an entry is placed on hold. YES NO Indicates whether the authors are providing a macromolecule level description of their sample em_depui.obsolete_instructions Instruction for annotators on why a previous released entry should be obsoleted. Example of valid request: * Author wants to replace a map that has already been released, following discovery of a processing error Examples of invalid requests: * Someone other than the author wants to obsolete a map. * Legal conflict of interest Obsoletion is not required for the following actions: * to change released metadata info. * to update the map of an HPUB entry. * to change the hand of a released map. * to deposit an improved version of a released map. YES NO Indicates whether the authors for the EMDB entry are the same as for the PDB entry in a joint map + model deposition YES NO Indicates whether the title for the EMDB entry is the same as for the PDB entry in a joint map + model deposition em_depui.entry_id PRIMARY KEY 0 em_detector Data items in the EM_DETECTOR category record details of the image detector type. Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYL <PDBx:em_detectorCategory> <PDBx:em_detector entry_id="1DYL" id="1"> <PDBx:details xsi:nil="true" /> <PDBx:detective_quantum_efficiency xsi:nil="true" /> <PDBx:type>KODAK SO163 FILM</PDBx:type> </PDBx:em_detector> </PDBx:em_detectorCategory> 0 1 0 1 0 1 0 1 1 1 em_detectorCategory This property indicates that datablock has a category holder em_detectorCategory. em_detectorCategory This property indicates that em_detectorCategory. has a category em_detector. em_detectorItem Abstract datatype property for em_detector items. reference_to_em_detector cross-reference to em_detector. referenced_by_em_detector cross-reference from em_detector. em_detector.details Any additional information about the detection system. Any other details regarding the detector. em_detector.detective_quantum_efficiency The detective_quantum_efficiency (DQE)is defined as the square of the signal-to-noise ratio in the recording device divided by the square of the signal-to-ratio in the electron beam: (SIGNAL/NOISE)2 recording device DQE = ------------------------------- (SIGNAL/NOISE)2 electron beam A DQE value of 1 indicates a perfect recorder. "DQE = 0.25" menas that the signal-to-noise ratio is reduced by half in the recording step. (0.5)**2 DQE = --------- = 0.25. (1.0)**2 0.25 COUNTING INTEGRATING SUPER-RESOLUTION OTHER The detector mode used during image recording. em_detector.type The detector type used for recording images. Usually film or CCD camera. em_detector.entry_id This data item is a pointer to attribute id in category entry in the ENTRY category. em_detector.id The value of attribute id in category em_detector must uniquely identify the detector used for imaging. 0 em_diffraction Microscopy parameters relevant only for crystallography Example 1 <PDBx:em_diffractionCategory> <PDBx:em_diffraction id="1"> <PDBx:camera_length>800</PDBx:camera_length> <PDBx:imaging_id>1</PDBx:imaging_id> </PDBx:em_diffraction> <PDBx:em_diffraction id="2"> <PDBx:camera_length>750</PDBx:camera_length> <PDBx:imaging_id>2</PDBx:imaging_id> </PDBx:em_diffraction> </PDBx:em_diffractionCategory> 1 1 1 1 0 1 1 em_diffractionCategory This property indicates that datablock has a category holder em_diffractionCategory. em_diffractionCategory This property indicates that em_diffractionCategory. has a category em_diffraction. em_diffractionItem Abstract datatype property for em_diffraction items. reference_to_em_diffraction cross-reference to em_diffraction. referenced_by_em_diffraction cross-reference from em_diffraction. em_diffraction.camera_length The camera length (in millimeters). The camera length is the product of the objective focal length and the combined magnification of the intermediate and projector lenses when the microscope is operated in the diffraction mode. 800 em_diffraction.imaging_id Foreign key to the EM_IMAGING category em_diffraction.tilt_angle_list Comma-separated list of tilt angles (in degrees) used in the electron diffraction experiment. 20,40,50,55 em_diffraction.id PRIMARY KEY 0 em_diffraction_shell Statistical parameters for electron diffraction measurements within a resolution shell Example 1 <PDBx:em_diffraction_shellCategory> <PDBx:em_diffraction_shell id="1"> <PDBx:fourier_space_coverage>93.0</PDBx:fourier_space_coverage> <PDBx:high_resolution>7.5</PDBx:high_resolution> <PDBx:low_resolution>45</PDBx:low_resolution> <PDBx:multiplicity>2.3</PDBx:multiplicity> <PDBx:num_structure_factors>327</PDBx:num_structure_factors> <PDBx:phase_residual>13.5</PDBx:phase_residual> </PDBx:em_diffraction_shell> </PDBx:em_diffraction_shellCategory> 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 em_diffraction_shellCategory This property indicates that datablock has a category holder em_diffraction_shellCategory. em_diffraction_shellCategory This property indicates that em_diffraction_shellCategory. has a category em_diffraction_shell. em_diffraction_shellItem Abstract datatype property for em_diffraction_shell items. reference_to_em_diffraction_shell cross-reference to em_diffraction_shell. referenced_by_em_diffraction_shell cross-reference from em_diffraction_shell. em_diffraction_shell.em_diffraction_stats_id Pointer to EM CRYSTALLOGRAPHY STATS em_diffraction_shell.fourier_space_coverage Completeness of the structure factor data within this resolution shell, in percent 93.2 em_diffraction_shell.high_resolution High resolution limit for this shell (angstroms) 3.0 em_diffraction_shell.low_resolution Low resolution limit for this shell (angstroms) 5.5 em_diffraction_shell.multiplicity Multiplicity (average number of measurements) for the structure factors in this resolution shell 2.5 em_diffraction_shell.num_structure_factors Number of measured structure factors in this resolution shell 244 em_diffraction_shell.phase_residual Phase residual for this resolution shell, in degrees 13.5 em_diffraction_shell.id PRIMARY KEY 0 em_diffraction_stats Statistical parameters for electron diffraction measurements Example 1 <PDBx:em_diffraction_statsCategory> <PDBx:em_diffraction_stats id="1"> <PDBx:fourier_space_coverage>92</PDBx:fourier_space_coverage> <PDBx:high_resolution>7.2</PDBx:high_resolution> <PDBx:num_intensities_measured>1524</PDBx:num_intensities_measured> <PDBx:num_structure_factors>325</PDBx:num_structure_factors> <PDBx:overall_phase_error>18.6</PDBx:overall_phase_error> <PDBx:overall_phase_residual>9.5</PDBx:overall_phase_residual> <PDBx:phase_error_rejection_criteria>None</PDBx:phase_error_rejection_criteria> <PDBx:r_merge>19.5</PDBx:r_merge> <PDBx:r_sym>23.2</PDBx:r_sym> </PDBx:em_diffraction_stats> </PDBx:em_diffraction_statsCategory> 0 1 1 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 1 1 0 1 1 em_diffraction_statsCategory This property indicates that datablock has a category holder em_diffraction_statsCategory. em_diffraction_statsCategory This property indicates that em_diffraction_statsCategory. has a category em_diffraction_stats. em_diffraction_statsItem Abstract datatype property for em_diffraction_stats items. reference_to_em_diffraction_stats cross-reference to em_diffraction_stats. referenced_by_em_diffraction_stats cross-reference from em_diffraction_stats. em_diffraction_stats.details Any addition details about the structure factor measurements Phases were obtained from micrograph images of the 2D crystals em_diffraction_stats.fourier_space_coverage Completeness of the structure factor data within the defined space group at the reported resolution (percent). 89.3 em_diffraction_stats.high_resolution High resolution limit of the structure factor data, in angstroms 7.5 em_diffraction_stats.image_processing_id Pointer to attribute id in category em_image_processing em_diffraction_stats.num_intensities_measured Total number of diffraction intensities measured (before averaging) 1590 em_diffraction_stats.num_structure_factors Number of structure factors obtained (merged amplitudes + phases) 325 em_diffraction_stats.overall_phase_error Overall phase error in degrees 17.5 em_diffraction_stats.overall_phase_residual Overall phase residual in degrees 17.5 em_diffraction_stats.phase_error_rejection_criteria Criteria used to reject phases Structure factors with phase errors higher than 20 degrees were omitted from refinement em_diffraction_stats.r_merge Rmerge value (percent) 19.8 em_diffraction_stats.r_sym Rsym value (percent) 24.4 em_diffraction_stats.id PRIMARY KEY 0 em_embedding Sugar embedding category 0 1 1 1 1 1 1 em_embeddingCategory This property indicates that datablock has a category holder em_embeddingCategory. em_embeddingCategory This property indicates that em_embeddingCategory. has a category em_embedding. em_embeddingItem Abstract datatype property for em_embedding items. reference_to_em_embedding cross-reference to em_embedding. referenced_by_em_embedding cross-reference from em_embedding. em_embedding.details Staining procedure used in the specimen preparation. The crystal suspension was injected into the lens of a drop of buffer containing 1 % tannin sitting on a carbon film supported by a molybdenum grid. An equal volume of 1% glucose was then added and the solution thoroughly but gently mixed. The grid was then blotted, air dried, and frozen in LN2. em_embedding.material The embedding material. tannin and glucose em_embedding.specimen_id Foreign key relationship to the EM SPECIMEN category em_embedding.id PRIMARY KEY 0 em_entity_assembly Data items in the EM_ENTITY_ASSEMBLY category record details about each component of the complex. Example 1 -- based on PDB entry 1C2W <PDBx:em_entity_assemblyCategory> <PDBx:em_entity_assembly id="1"> <PDBx:name>50S Ribosomal Subunit</PDBx:name> <PDBx:parent_id>0</PDBx:parent_id> <PDBx:type>RIBOSOME</PDBx:type> </PDBx:em_entity_assembly> </PDBx:em_entity_assemblyCategory> Example 2 -- based on PDB entry 3IY7 <PDBx:em_entity_assemblyCategory> <PDBx:em_entity_assembly id="1"> <PDBx:name>Fab fragment from MAb F interacting with feline panleukopenia virus (FPV)</PDBx:name> <PDBx:parent_id>0</PDBx:parent_id> <PDBx:type>COMPLEX</PDBx:type> </PDBx:em_entity_assembly> <PDBx:em_entity_assembly id="2"> <PDBx:name>feline panleukopenia virus</PDBx:name> <PDBx:parent_id>1</PDBx:parent_id> <PDBx:synonym>FPV</PDBx:synonym> <PDBx:type>VIRUS</PDBx:type> </PDBx:em_entity_assembly> <PDBx:em_entity_assembly id="3"> <PDBx:name>Fab fragment from Mab F</PDBx:name> <PDBx:parent_id>1</PDBx:parent_id> <PDBx:synonym>Fab</PDBx:synonym> <PDBx:type>COMPLEX</PDBx:type> </PDBx:em_entity_assembly> </PDBx:em_entity_assemblyCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 em_entity_assemblyCategory This property indicates that datablock has a category holder em_entity_assemblyCategory. em_entity_assemblyCategory This property indicates that em_entity_assemblyCategory. has a category em_entity_assembly. em_entity_assemblyItem Abstract datatype property for em_entity_assembly items. reference_to_em_entity_assembly cross-reference to em_entity_assembly. referenced_by_em_entity_assembly cross-reference from em_entity_assembly. em_entity_assembly.assembly_id This data item is a pointer to attribute id in category em_assembly in the ASSEMBLY category. YES NO An indication if an assembly is contains a chimeric polymer em_entity_assembly.details Additional details about the sample or sample subcomponent. Fab fragment generated by proteolytic cleavage of LA2 IgG antibody. em_entity_assembly.ebi_cell The cell from which the component was obtained. CHO HELA 3T3 em_entity_assembly.ebi_cellular_location The cellular location of the component. cytoplasm endoplasmic reticulum plasma membrane YES NO A flag to indicate whether the component is engineered. em_entity_assembly.ebi_expression_system The expression system used to produce the component. eschericia coli saccharomyces cerevisiae em_entity_assembly.ebi_expression_system_plasmid The plasmid used to produce the component. pBR322 pMB9 em_entity_assembly.ebi_organelle The organelle from which the component was obtained. golgi mitochondrion cytoskeleton em_entity_assembly.ebi_organism_common The common name of the species of the natural organism from which the component was obtained. em_entity_assembly.ebi_organism_scientific The species of the natural organism from which the component was obtained. em_entity_assembly.ebi_strain The strain of the natural organism from which the component was obtained, if relevant. DH5a BMH 71-18 em_entity_assembly.ebi_tissue The tissue of the natural organism from which the component was obtained. heart liver eye lens em_entity_assembly.entity_id_list macromolecules associated with this component, if defined as comma separated list of entity ids (integers). 1,2,3,4 em_entity_assembly.go_id The Gene Ontology (GO) identifier for the component. The GO id is the appropriate identifier used by the Gene Ontology Consortium. Reference: Nature Genetics vol 25:25-29 (2000). GO:0005876 GO:0015630 em_entity_assembly.ipr_id The InterPro (IPR) identifier for the component. The IPR id is the appropriate identifier used by the Interpro Resource. Reference: Nucleic Acid Research vol 29(1):37-40(2001). 001304 002353 YES NO mutant flag em_entity_assembly.name The name of the sample or sample subcomponent. Ternary complex of alpha-tubulin with tubulin folding cofactors TBCE and TBCB 80S Ribosome bound to emetine messenger RNA initiation factor 2 GroEL antibody Fab fragment em_entity_assembly.number_of_copies number of copies em_entity_assembly.oligomeric_details oligomeric details em_entity_assembly.parent_id The parent of this assembly. This data item is an internal category pointer to attribute id. in category em_entity_assembly By convention, the full assembly (top of hierarchy) is assigned parent id 0 (zero). NATURAL RECOMBINANT MULTIPLE SOURCES SYNTHETIC The type of source (e.g., natural source) for the component (sample or sample subcomponent) em_entity_assembly.synonym Alternative name of the component. FADV-1 em_entity_assembly.type The general type of the sample or sample subcomponent. em_entity_assembly.id PRIMARY KEY 0 em_entity_assembly_molwt Data items in this category record details about the molecular weight of an assembly component of the sample. Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYL <PDBx:em_entity_assembly_molwtCategory> <PDBx:em_entity_assembly_molwt entity_assembly_id="1" id="1"> <PDBx:units>MEGADALTONS</PDBx:units> <PDBx:value>30.5</PDBx:value> </PDBx:em_entity_assembly_molwt> </PDBx:em_entity_assembly_molwtCategory> 0 1 0 1 0 1 0 1 1 1 em_entity_assembly_molwtCategory This property indicates that datablock has a category holder em_entity_assembly_molwtCategory. em_entity_assembly_molwtCategory This property indicates that em_entity_assembly_molwtCategory. has a category em_entity_assembly_molwt. em_entity_assembly_molwtItem Abstract datatype property for em_entity_assembly_molwt items. reference_to_em_entity_assembly_molwt cross-reference to em_entity_assembly_molwt. referenced_by_em_entity_assembly_molwt cross-reference from em_entity_assembly_molwt. YES NO Identifies whether the given molecular weight was derived experimentally. em_entity_assembly_molwt.method The method used to determine the molecular weight. MEGADALTONS KILODALTONS/NANOMETER Molecular weight units. em_entity_assembly_molwt.value The molecular weight of the sample or sample subcomponent 0.53 em_entity_assembly_molwt.entity_assembly_id A reference to em_entity_assembly.id which uniquely identifies one sample or sample subcomponent of the imaged specimen. em_entity_assembly_molwt.id PRIMARY KEY 0 em_entity_assembly_naturalsource Data items in this category record taxonomic details about the natural source for EM assemblies and assembly components. Example 1 <PDBx:em_entity_assembly_naturalsourceCategory> <PDBx:em_entity_assembly_naturalsource entity_assembly_id="8333" id="1"> <PDBx:cellular_location xsi:nil="true" /> <PDBx:ncbi_tax_id>Escherichia coli</PDBx:ncbi_tax_id> <PDBx:organ xsi:nil="true" /> <PDBx:organelle>cytoplasm</PDBx:organelle> <PDBx:organism>K12</PDBx:organism> <PDBx:strain xsi:nil="true" /> <PDBx:tissue xsi:nil="true" /> </PDBx:em_entity_assembly_naturalsource> </PDBx:em_entity_assembly_naturalsourceCategory> 0 1 0 1 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 1 em_entity_assembly_naturalsourceCategory This property indicates that datablock has a category holder em_entity_assembly_naturalsourceCategory. em_entity_assembly_naturalsourceCategory This property indicates that em_entity_assembly_naturalsourceCategory. has a category em_entity_assembly_naturalsource. em_entity_assembly_naturalsourceItem Abstract datatype property for em_entity_assembly_naturalsource items. reference_to_em_entity_assembly_naturalsource cross-reference to em_entity_assembly_naturalsource. referenced_by_em_entity_assembly_naturalsource cross-reference from em_entity_assembly_naturalsource. em_entity_assembly_naturalsource.cell The cell type from which the component was obtained. CHO HELA 3T3 em_entity_assembly_naturalsource.cellular_location The cellular location of the component. cytoplasm endoplasmic reticulum plasma membrane em_entity_assembly_naturalsource.details Additional details describing this natural source. em_entity_assembly_naturalsource.ncbi_tax_id The NCBI taxonomy id for the natural organism source of the component. 10804 9606 em_entity_assembly_naturalsource.organ The organ of the organism from which the component was obtained. heart em_entity_assembly_naturalsource.organelle The organelle from which the component was obtained. Golgi Mitochondrion Cytoskeleton em_entity_assembly_naturalsource.organism The scientific name of the source organism for the component Homo sapiens Gallus gallus em_entity_assembly_naturalsource.strain The strain of the natural organism from which the component was obtained, if relevant. DH5a BMH 71-18 em_entity_assembly_naturalsource.tissue The tissue of the natural organism from which the component was obtained. Cartilage Liver Eye lens em_entity_assembly_naturalsource.entity_assembly_id Pointer to the assembly component defined in the EM ENTITY ASSEMBLY category. em_entity_assembly_naturalsource.id PRIMARY KEY 0 em_entity_assembly_recombinant Data items in this category record details about recombinant expression of the assembly or assembly component. Example 1 <PDBx:em_entity_assembly_recombinantCategory> <PDBx:em_entity_assembly_recombinant entity_assembly_id="1" id="1"> <PDBx:organism>Escherichia coli</PDBx:organism> <PDBx:plasmid>pET17c</PDBx:plasmid> </PDBx:em_entity_assembly_recombinant> </PDBx:em_entity_assembly_recombinantCategory> 0 1 1 1 1 1 0 1 0 1 1 1 em_entity_assembly_recombinantCategory This property indicates that datablock has a category holder em_entity_assembly_recombinantCategory. em_entity_assembly_recombinantCategory This property indicates that em_entity_assembly_recombinantCategory. has a category em_entity_assembly_recombinant. em_entity_assembly_recombinantItem Abstract datatype property for em_entity_assembly_recombinant items. reference_to_em_entity_assembly_recombinant cross-reference to em_entity_assembly_recombinant. referenced_by_em_entity_assembly_recombinant cross-reference from em_entity_assembly_recombinant. em_entity_assembly_recombinant.cell The cell of the host organism from which the expressed component was obtained, if relevant. Potato root em_entity_assembly_recombinant.ncbi_tax_id The NCBI taxonomy id of the expression host used to produce the component. em_entity_assembly_recombinant.organism Expression system host organism used to produce the component. escherichia coli saccharomyces cerevisiae em_entity_assembly_recombinant.plasmid The plasmid used to produce the component in the expression system. pBR322 pMB9 em_entity_assembly_recombinant.strain The strain of the host organism from which the expresed component was obtained, if relevant. DH5a BMH 71-18 em_entity_assembly_recombinant.entity_assembly_id Pointer to the expressed component described in the EM ENTITY ASSEMBLY category. em_entity_assembly_recombinant.id PRIMARY KEY 0 em_entity_assembly_synthetic Data items in this category record taxonomic details about the synthetic source for EM assemblies and assembly components. Example 1 <PDBx:em_entity_assembly_syntheticCategory> <PDBx:em_entity_assembly_synthetic entity_assembly_id="1" id="1"> <PDBx:cellular_location xsi:nil="true" /> <PDBx:ncbi_tax_id>8333</PDBx:ncbi_tax_id> <PDBx:organ xsi:nil="true" /> <PDBx:organelle xsi:nil="true" /> <PDBx:organism>Escherichia coli</PDBx:organism> <PDBx:strain>K12</PDBx:strain> <PDBx:tissue xsi:nil="true" /> </PDBx:em_entity_assembly_synthetic> </PDBx:em_entity_assembly_syntheticCategory> 0 1 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 1 em_entity_assembly_syntheticCategory This property indicates that datablock has a category holder em_entity_assembly_syntheticCategory. em_entity_assembly_syntheticCategory This property indicates that em_entity_assembly_syntheticCategory. has a category em_entity_assembly_synthetic. em_entity_assembly_syntheticItem Abstract datatype property for em_entity_assembly_synthetic items. reference_to_em_entity_assembly_synthetic cross-reference to em_entity_assembly_synthetic. referenced_by_em_entity_assembly_synthetic cross-reference from em_entity_assembly_synthetic. em_entity_assembly_synthetic.cell The cell type from which the component was obtained. CHO HELA 3T3 em_entity_assembly_synthetic.cellular_location The cellular location of the component. cytoplasm endoplasmic reticulum plasma membrane em_entity_assembly_synthetic.ncbi_tax_id The NCBI taxonomy id for the synthetic organism source of the component. 10804 9606 em_entity_assembly_synthetic.organ The organ of the organism from which the component was obtained. heart em_entity_assembly_synthetic.organelle The organelle from which the component was obtained. Golgi Mitochondrion Cytoskeleton em_entity_assembly_synthetic.organism The scientific name of the source organism for the component Homo sapiens Gallus gallus em_entity_assembly_synthetic.strain The strain of the synthetic organism from which the component was obtained, if relevant. DH5a BMH 71-18 em_entity_assembly_synthetic.tissue The tissue of the synthetic organism from which the component was obtained. Cartilage Liver Eye lens em_entity_assembly_synthetic.entity_assembly_id Pointer to the assembly component defined in the EM ENTITY ASSEMBLY category. em_entity_assembly_synthetic.id PRIMARY KEY 0 em_euler_angle_assignment Category to describe the euler angle assignement Example 1 <PDBx:em_euler_angle_assignmentCategory> <PDBx:em_euler_angle_assignment id="1"> <PDBx:image_processing_id>1</PDBx:image_processing_id> <PDBx:order>FINAL</PDBx:order> <PDBx:type>COMMON LINE</PDBx:type> </PDBx:em_euler_angle_assignment> </PDBx:em_euler_angle_assignmentCategory> 0 1 1 1 1 1 0 1 0 1 0 1 1 1 1 em_euler_angle_assignmentCategory This property indicates that datablock has a category holder em_euler_angle_assignmentCategory. em_euler_angle_assignmentCategory This property indicates that em_euler_angle_assignmentCategory. has a category em_euler_angle_assignment. em_euler_angle_assignmentItem Abstract datatype property for em_euler_angle_assignment items. reference_to_em_euler_angle_assignment cross-reference to em_euler_angle_assignment. referenced_by_em_euler_angle_assignment cross-reference from em_euler_angle_assignment. em_euler_angle_assignment.details Any additional details about euler angle assignment em_euler_angle_assignment.image_processing_id Foreign key to the EM_IMAGE_PROCESSING category INITIAL FINAL Stage of the reconstruction in which the angle assignments were made. em_euler_angle_assignment.proj_matching_angular_sampling Angular sampling of projection matching 1.5 em_euler_angle_assignment.proj_matching_merit_function Overall figure of merit for projection matching Correlation coeficient (CC) em_euler_angle_assignment.proj_matching_num_projections Number of reference projections used for euler angle assignment PROJECTION MATCHING COMMON LINE ANGULAR RECONSTITUTION RANDOM ASSIGNMENT NOT APPLICABLE MAXIMUM LIKELIHOOD OTHER The procedure used to assigned euler angles. em_euler_angle_assignment.id PRIMARY KEY 0 em_experiment Data items in the EM_EXPERIMENT category provide high-level classification of the EM experiment. Example 1 - based on PDB entry 1EG0 <PDBx:em_experimentCategory> <PDBx:em_experiment entry_id="1EG0"> <PDBx:aggregation_state>PARTICLE</PDBx:aggregation_state> <PDBx:reconstruction_method>SINGLE PARTICLE</PDBx:reconstruction_method> <PDBx:specimen_type>VITREOUS ICE (CRYO EM)</PDBx:specimen_type> </PDBx:em_experiment> </PDBx:em_experimentCategory> 1 1 1 1 1 1 1 1 0 1 1 em_experimentCategory This property indicates that datablock has a category holder em_experimentCategory. em_experimentCategory This property indicates that em_experimentCategory. has a category em_experiment. em_experimentItem Abstract datatype property for em_experiment items. reference_to_em_experiment cross-reference to em_experiment. referenced_by_em_experiment cross-reference from em_experiment. 2D ARRAY 3D ARRAY HELICAL ARRAY FILAMENT PARTICLE TISSUE CELL The aggregation/assembly state of the imaged specimen. em_experiment.entity_assembly_id Foreign key to the EM_ENTITY_ASSEMBLY category em_experiment.id PRIMARY KEY SINGLE PARTICLE HELICAL CRYSTALLOGRAPHY SUBTOMOGRAM AVERAGING TOMOGRAPHY The reconstruction method used in the EM experiment. em_experiment.specimen_type The specimen type used in the EM experiment. VITREOUS ICE (CRYO EM) NEGATIVE STAIN FREEZE SUBSTITUTION em_experiment.entry_id This data item is a pointer to attribute id in category entry in the ENTRY category. 0 em_fiducial_markers Description of fiducial markers. 1 1 1 1 1 1 1 em_fiducial_markersCategory This property indicates that datablock has a category holder em_fiducial_markersCategory. em_fiducial_markersCategory This property indicates that em_fiducial_markersCategory. has a category em_fiducial_markers. em_fiducial_markersItem Abstract datatype property for em_fiducial_markers items. reference_to_em_fiducial_markers cross-reference to em_fiducial_markers. referenced_by_em_fiducial_markers cross-reference from em_fiducial_markers. em_fiducial_markers.diameter Diameter of the fiducial markers 14 em_fiducial_markers.em_tomography_specimen_id Foreign key relationship to the EM TOMOGRAPHY SPECIMEN category em_fiducial_markers.manufacturer Manufacturer source for the fiducial markers nanoprobes em_fiducial_markers.id PRIMARY KEY 0 em_figure_depositor_info Listing of image files (figures) associated with an EMDB entry Example 1 <PDBx:em_figure_depositor_infoCategory> <PDBx:em_figure_depositor_info id="1"> <PDBx:details xsi:nil="true" /> <PDBx:experiment_id>1</PDBx:experiment_id> <PDBx:upload_file_name>groel-chimera-image.png</PDBx:upload_file_name> </PDBx:em_figure_depositor_info> </PDBx:em_figure_depositor_infoCategory> 0 1 0 1 1 1 1 em_figure_depositor_infoCategory This property indicates that datablock has a category holder em_figure_depositor_infoCategory. em_figure_depositor_infoCategory This property indicates that em_figure_depositor_infoCategory. has a category em_figure_depositor_info. em_figure_depositor_infoItem Abstract datatype property for em_figure_depositor_info items. reference_to_em_figure_depositor_info cross-reference to em_figure_depositor_info. referenced_by_em_figure_depositor_info cross-reference from em_figure_depositor_info. em_figure_depositor_info.details Details about the image file. em_figure_depositor_info.experiment_id This data item optionally associates an image (figure) with an experiment. em_figure_depositor_info.upload_file_name The name of the image file associated with the map entry em_figure_depositor_info.id This data item is the unique identifier for an image file. 0 em_final_classification Information about the final image classification Example 1 <PDBx:em_final_classificationCategory> <PDBx:em_final_classification id="1"> <PDBx:image_processing_id>1</PDBx:image_processing_id> </PDBx:em_final_classification> </PDBx:em_final_classificationCategory> 0 1 0 1 1 1 0 1 0 1 1 em_final_classificationCategory This property indicates that datablock has a category holder em_final_classificationCategory. em_final_classificationCategory This property indicates that em_final_classificationCategory. has a category em_final_classification. em_final_classificationItem Abstract datatype property for em_final_classification items. reference_to_em_final_classification cross-reference to em_final_classification. referenced_by_em_final_classification cross-reference from em_final_classification. em_final_classification.avg_num_images_per_class The average number of images per class in the final 2D/3D classification 75 em_final_classification.details Additional details about the final 2D/3D classification The final 2D classification had a highly asymmetric distribution owing to preferred orientations in the prepared specimen em_final_classification.image_processing_id Foreign key to the EM_IMAGE_PROCESSING category em_final_classification.num_classes The number of classes used in the final 2D/3D classification 2D 3D Space (2D/3D) for the classification. em_final_classification.id PRIMARY KEY 0 em_focused_ion_beam Description of sectioning by focused_ion_beam 1 1 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 em_focused_ion_beamCategory This property indicates that datablock has a category holder em_focused_ion_beamCategory. em_focused_ion_beamCategory This property indicates that em_focused_ion_beamCategory. has a category em_focused_ion_beam. em_focused_ion_beamItem Abstract datatype property for em_focused_ion_beam items. reference_to_em_focused_ion_beam cross-reference to em_focused_ion_beam. referenced_by_em_focused_ion_beam cross-reference from em_focused_ion_beam. em_focused_ion_beam.current Current of the ion beam, in nanoamperes (nA) em_focused_ion_beam.details Additional details about FIB milling em_focused_ion_beam.dose_rate ions per sq centimetre per second em_focused_ion_beam.duration Milling time in seconds em_focused_ion_beam.em_tomography_specimen_id Foreign key relationship to the EM TOMOGRAPHY SPECIMEN category em_focused_ion_beam.final_thickness Final sample thickness em_focused_ion_beam.initial_thickness Initial sample thickness em_focused_ion_beam.instrument The instrument used for focused ion beam sectioning FEI Quanta FIB em_focused_ion_beam.ion The ion source used to ablate the specimen gallium ion gold ion iridium ion em_focused_ion_beam.temperature Temperature of the sample during milling, in kelvins 100 em_focused_ion_beam.voltage Voltage applied to the ion source, in kilovolts 30 em_focused_ion_beam.id PRIMARY KEY 0 em_fsc_curve Data items in the EMD_VALIDATION_FSC_CURVE category record details of the Fourier Shell Correlation (FSC) curve file. Example 1 <PDBx:em_fsc_curveCategory> <PDBx:em_fsc_curve id="1"> <PDBx:file>fsc_curve.txt</PDBx:file> </PDBx:em_fsc_curve> </PDBx:em_fsc_curveCategory> 0 1 0 1 1 em_fsc_curveCategory This property indicates that datablock has a category holder em_fsc_curveCategory. em_fsc_curveCategory This property indicates that em_fsc_curveCategory. has a category em_fsc_curve. em_fsc_curveItem Abstract datatype property for em_fsc_curve items. reference_to_em_fsc_curve cross-reference to em_fsc_curve. referenced_by_em_fsc_curve cross-reference from em_fsc_curve. em_fsc_curve.details Details about the FSC file. em_fsc_curve.file FSC file name. emd-5470-fsc.txt em_fsc_curve.id PRIMARY KEY 0 em_grid_pretreatment Data items describing glow discharge pretreatment for an EM grid Example 1 <PDBx:em_grid_pretreatmentCategory> <PDBx:em_grid_pretreatment id="1"> <PDBx:sample_support_id>1</PDBx:sample_support_id> <PDBx:time>12</PDBx:time> <PDBx:type>GLOW DISCHARGE</PDBx:type> </PDBx:em_grid_pretreatment> </PDBx:em_grid_pretreatmentCategory> 0 1 0 1 1 1 0 1 0 1 1 em_grid_pretreatmentCategory This property indicates that datablock has a category holder em_grid_pretreatmentCategory. em_grid_pretreatmentCategory This property indicates that em_grid_pretreatmentCategory. has a category em_grid_pretreatment. em_grid_pretreatmentItem Abstract datatype property for em_grid_pretreatment items. reference_to_em_grid_pretreatment cross-reference to em_grid_pretreatment. referenced_by_em_grid_pretreatment cross-reference from em_grid_pretreatment. em_grid_pretreatment.atmosphere The atmosphere used for glow discharge of the em grid. AIR AMYLAMINE em_grid_pretreatment.pressure Pressure of the glow discharge chamber, in pascals em_grid_pretreatment.sample_support_id Pointer to EM SAMPLE SUPPORT em_grid_pretreatment.time Time period for glow discharge of the em grid, in seconds 60 GLOW DISCHARGE PLASMA CLEANING Type of grid pretreatment em_grid_pretreatment.id PRIMARY KEY 0 em_helical_entity Data items in the EM_HELICAL_ENTITY category record details for a helical or filament type of assembly component. 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 1 em_helical_entityCategory This property indicates that datablock has a category holder em_helical_entityCategory. em_helical_entityCategory This property indicates that em_helical_entityCategory. has a category em_helical_entity. em_helical_entityItem Abstract datatype property for em_helical_entity items. reference_to_em_helical_entity cross-reference to em_helical_entity. referenced_by_em_helical_entity cross-reference from em_helical_entity. em_helical_entity.angular_rotation_per_subunit The angular rotation per helical subunit in degrees. Negative values indicate left-handed helices; positive values indicate right handed helices. -34.616000 em_helical_entity.axial_rise_per_subunit The axial rise per subunit in the helical assembly. 17.400000 em_helical_entity.axial_symmetry Symmetry of the helical axis, either cyclic (Cn) or dihedral (Dn), where n>=1. C1 D2 C7 em_helical_entity.details Any other details regarding the helical assembly Dihedral symmetry YES NO Value should be YES if a the filament has two-fold symmetry perpendicular to the helical axis. em_helical_entity.entity_assembly_id The value of attribute entity_assembly_id in category em_helical_entity identifies a particular assembly component. This data item is a pointer to attribute id in category em_entity_assembly in the EM_ENTITY_ASSEMBLY category. em_helical_entity.hand Handedness of the helix: right handed or left handed Right Left em_helical_entity.id PRIMARY KEY em_helical_entity.image_processing_id This data item is a pointer to attribute id in category em_image_processing. 0 em_high_pressure_freezing Description of high pressure freezing 0 1 1 1 1 1 1 em_high_pressure_freezingCategory This property indicates that datablock has a category holder em_high_pressure_freezingCategory. em_high_pressure_freezingCategory This property indicates that em_high_pressure_freezingCategory. has a category em_high_pressure_freezing. em_high_pressure_freezingItem Abstract datatype property for em_high_pressure_freezing items. reference_to_em_high_pressure_freezing cross-reference to em_high_pressure_freezing. referenced_by_em_high_pressure_freezing cross-reference from em_high_pressure_freezing. em_high_pressure_freezing.details Additional details about high pressure freezing. High pressure freezing chamber was 250 um thick, 3.0 mm diameter, with central cavities 1.5 mm x 0.5 mm x 200 um deep. The chamber was pre-coated with 0.5% lecithin in chloroform. em_high_pressure_freezing.em_tomography_specimen_id Foreign key relationship to the EM TOMOGRAPHY SPECIMEN category em_high_pressure_freezing.instrument The instrument used for high pressure freezing. Leica EM HP100 em_high_pressure_freezing.id PRIMARY KEY 0 em_image_processing Data items in the EM_IMAGE_PROCESSING category record details of the EM image processing procedure. Example 1 <PDBx:em_image_processingCategory> <PDBx:em_image_processing id="1" image_recording_id="1"> <PDBx:details>The selected images were high-pass filtered and normalized</PDBx:details> </PDBx:em_image_processing> </PDBx:em_image_processingCategory> 0 1 1 1 em_image_processingCategory This property indicates that datablock has a category holder em_image_processingCategory. em_image_processingCategory This property indicates that em_image_processingCategory. has a category em_image_processing. em_image_processingItem Abstract datatype property for em_image_processing items. reference_to_em_image_processing cross-reference to em_image_processing. referenced_by_em_image_processing cross-reference from em_image_processing. em_image_processing.details Method details. The selected images were high-pass filtered and normalized em_image_processing.id PRIMARY KEY em_image_processing.image_recording_id Foreign key to the EM_IMAGE_RECORDING 0 em_image_recording Data items in the EM_IMAGE_RECORDING category record details of the image recording (either film/microdensitometer or electronic detector) and parameters for image digitization. Example 1 - images collected on film <PDBx:em_image_recordingCategory> <PDBx:em_image_recording id="1" imaging_id="1"> <PDBx:avg_electron_dose_per_image>0.9</PDBx:avg_electron_dose_per_image> <PDBx:film_or_detector_model>GENERIC FILM</PDBx:film_or_detector_model> <PDBx:num_diffraction_images>48</PDBx:num_diffraction_images> </PDBx:em_image_recording> </PDBx:em_image_recordingCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 em_image_recordingCategory This property indicates that datablock has a category holder em_image_recordingCategory. em_image_recordingCategory This property indicates that em_image_recordingCategory. has a category em_image_recording. em_image_recordingItem Abstract datatype property for em_image_recording items. reference_to_em_image_recording cross-reference to em_image_recording. referenced_by_em_image_recording cross-reference from em_image_recording. em_image_recording.average_exposure_time The average exposure time for each image. 2.0 em_image_recording.avg_electron_dose_per_image The electron dose received by the specimen per image (electrons per square angstrom). 30.0 em_image_recording.avg_electron_dose_per_subtomogram The average total electron dose received by the specimen for each subtomogram (electrons per square angstrom). em_image_recording.details Any additional details about image recording. Images were collected in movie-mode at 17 frames per second COUNTING INTEGRATING SUPER-RESOLUTION OTHER The detector mode used during image recording. em_image_recording.film_or_detector_model The detector type used for recording images. Usually film , CCD camera or direct electron detector. em_image_recording.num_diffraction_images The number of diffraction images collected. em_image_recording.num_grids_imaged Number of grids in the microscopy session em_image_recording.num_real_images The number of micrograph images collected. em_image_recording.id PRIMARY KEY em_image_recording.imaging_id This data item the id of the microscopy settings used in the imaging. 0 em_image_scans Data items in the EM_IMAGE_SCANS category record details of the image scanning device (microdensitometer) and parameters for digitization of the image. Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYL <PDBx:em_image_scansCategory> <PDBx:em_image_scans id="2"> <PDBx:details xsi:nil="true" /> <PDBx:entry_id>1DYL</PDBx:entry_id> <PDBx:number_digital_images>48</PDBx:number_digital_images> <PDBx:od_range xsi:nil="true" /> <PDBx:quant_bit_size xsi:nil="true" /> <PDBx:sampling_size xsi:nil="true" /> <PDBx:scanner_model xsi:nil="true" /> </PDBx:em_image_scans> </PDBx:em_image_scansCategory> 0 1 0 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 em_image_scansCategory This property indicates that datablock has a category holder em_image_scansCategory. em_image_scansCategory This property indicates that em_image_scansCategory. has a category em_image_scans. em_image_scansItem Abstract datatype property for em_image_scans items. reference_to_em_image_scans cross-reference to em_image_scans. referenced_by_em_image_scans cross-reference from em_image_scans. em_image_scans.citation_id This data item is a pointer to attribute id in category citation in the CITATION category. em_image_scans.details Any additional details about image recording. em_image_scans.dimension_height Height of scanned image, in pixels em_image_scans.dimension_width Width of scanned image, in pixels em_image_scans.entry_id This data item is a pointer to attribute id in category entry in the ENTRY category. em_image_scans.frames_per_image Total number of time-slice (movie) frames taken per image. 10 em_image_scans.number_digital_images The number of real images. em_image_scans.od_range The optical density range (OD=-log 10 transmission). To the eye OD=1 appears light grey and OD=3 is opaque. 1.4 em_image_scans.quant_bit_size The number of bits per pixel. 8 em_image_scans.sampling_size The sampling step size (microns) set on the scanner. ZEISS SCAI EMIL 10 OPTRONICS PERKIN ELMER TEMSCAN EIKONIX IEEE 488 NIKON COOLSCAN NIKON SUPER COOLSCAN 9000 IMAGE SCIENCE PATCHWORK DENSITOMETER PRIMESCAN OTHER The scanner model. em_image_scans.used_frames_per_image Range of time-slice (movie) frames used for the reconstruction. 2-10 em_image_scans.id The value of attribute id in category em_image_scans must uniquely identify the images scanned. em_image_scans.image_recording_id foreign key linked to _em_image_recording 0 em_imaging Data items in the EM_IMAGING category record details about the parameters used in imaging the sample in the electron microscope. Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYL <PDBx:em_imagingCategory> <PDBx:em_imaging entry_id="1DYL" id="1"> <PDBx:accelerating_voltage>200</PDBx:accelerating_voltage> <PDBx:calibrated_magnification xsi:nil="true" /> <PDBx:date>1998-15-06</PDBx:date> <PDBx:details xsi:nil="true" /> <PDBx:detector_distance xsi:nil="true" /> <PDBx:electron_source>FEG</PDBx:electron_source> <PDBx:energy_filter xsi:nil="true" /> <PDBx:energy_window xsi:nil="true" /> <PDBx:illumination_mode>bright field</PDBx:illumination_mode> <PDBx:microscope_model>FEI/PHILIPS CM200 FEG</PDBx:microscope_model> <PDBx:mode>low dose</PDBx:mode> <PDBx:nominal_cs>2.0</PDBx:nominal_cs> <PDBx:nominal_defocus_max>7600</PDBx:nominal_defocus_max> <PDBx:nominal_defocus_min>975</PDBx:nominal_defocus_min> <PDBx:nominal_magnification>50000</PDBx:nominal_magnification> <PDBx:recording_temperature_maximum xsi:nil="true" /> <PDBx:recording_temperature_minimum xsi:nil="true" /> <PDBx:sample_support_id>1</PDBx:sample_support_id> <PDBx:specimen_holder_model>gatan 626-0300</PDBx:specimen_holder_model> <PDBx:specimen_holder_type>cryotransfer</PDBx:specimen_holder_type> <PDBx:temperature>95</PDBx:temperature> <PDBx:tilt_angle_max>0</PDBx:tilt_angle_max> <PDBx:tilt_angle_min>0</PDBx:tilt_angle_min> </PDBx:em_imaging> </PDBx:em_imagingCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 0 1 1 1 1 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 0 1 0 1 0 1 1 1 em_imagingCategory This property indicates that datablock has a category holder em_imagingCategory. em_imagingCategory This property indicates that em_imagingCategory. has a category em_imaging. em_imagingItem Abstract datatype property for em_imaging items. reference_to_em_imaging cross-reference to em_imaging. referenced_by_em_imaging cross-reference from em_imaging. em_imaging.accelerating_voltage A value of accelerating voltage (in kV) used for imaging. 300 NONE BASIC ZEMLIN TABLEAU COMA FREE OTHER The type of procedure used to align the microscope electron beam. em_imaging.astigmatism astigmatism em_imaging.c2_aperture_diameter The open diameter of the c2 condenser lens, in microns. 100 em_imaging.calibrated_defocus_max The maximum calibrated defocus value of the objective lens (in nanometers) used to obtain the recorded images. Negative values refer to overfocus. 5000 em_imaging.calibrated_defocus_min The minimum calibrated defocus value of the objective lens (in nanometers) used to obtain the recorded images. Negative values refer to overfocus. 1200 em_imaging.calibrated_magnification The magnification value obtained for a known standard just prior to, during or just after the imaging experiment. 61200 em_imaging.citation_id This data item is a pointer to attribute id in category citation in the CITATION category. NITROGEN HELIUM Cryogen type used to maintain the specimen stage temperature during imaging in the microscope. em_imaging.date Date (YYYY-MM-DD) of imaging experiment or the date at which a series of experiments began. 2001-05-08 em_imaging.details Any additional imaging details. Preliminary grid screening was performed manually. em_imaging.detector_distance The camera length (in millimeters). The camera length is the product of the objective focal length and the combined magnification of the intermediate and projector lenses when the microscope is operated in the diffraction mode. em_imaging.detector_id The value of attribute detector_id in category em_imaging must uniquely identify the type of detector used in the experiment. em_imaging.electron_beam_tilt_params electron beam tilt params em_imaging.electron_dose The electron dose received by the specimen (electrons per square angstrom). 0.9 em_imaging.electron_source The source of electrons. The electron gun. em_imaging.energy_filter The type of energy filter spectrometer apparatus. FEI em_imaging.energy_window The energy filter range in electron volts (eV)set by spectrometer. 0 - 15 FLOOD BEAM SPOT SCAN OTHER The mode of illumination. em_imaging.microscope_id This data item is a pointer to attribute id in category em_microscope in the EM_MICROSCOPE category. FEI MORGAGNI FEI POLARA 300 FEI TALOS ARCTICA FEI TECNAI 10 FEI TECNAI 12 FEI TECNAI 20 FEI TECNAI F20 FEI TECNAI F30 FEI TECNAI ARCTICA FEI TECNAI SPHERA FEI TECNAI SPIRIT FEI TITAN FEI TITAN KRIOS FEI/PHILIPS CM10 FEI/PHILIPS CM12 FEI/PHILIPS CM120T FEI/PHILIPS CM200FEG FEI/PHILIPS CM200FEG/SOPHIE FEI/PHILIPS CM200FEG/ST FEI/PHILIPS CM200FEG/UT FEI/PHILIPS CM200T FEI/PHILIPS CM300FEG/HE FEI/PHILIPS CM300FEG/ST FEI/PHILIPS CM300FEG/T FEI/PHILIPS EM400 FEI/PHILIPS EM420 HITACHI EF2000 HITACHI EF3000 HITACHI H7600 HITACHI HF2000 HITACHI HF3000 HITACHI H3000 UHVEM HITACHI H-9500SD JEOL 100B JEOL 100CX JEOL 1000EES JEOL 1010 JEOL 1200 JEOL 1200EX JEOL 1200EXII JEOL 1230 JEOL 1400 JEOL 1400/HR + YPS FEG JEOL 2000EX JEOL 2000EXII JEOL 2010 JEOL 2010F JEOL 2010HT JEOL 2010HC JEOL 2010UHR JEOL 2011 JEOL 2100 JEOL 2100F JEOL 2200FS JEOL 2200FSC JEOL 3000SFF JEOL 3100FEF JEOL 3100FFC JEOL 3200FS JEOL 3200FSC JEOL KYOTO-3000SFF JEOL 4000 JEOL 4000EX JEOL CRYO ARM 200 JEOL CRYO ARM 300 SIEMENS SULEIKA TFS GLACIOS TFS KRIOS TFS TALOS TFS TALOS F200C TFS TALOS L120C TFS TUNDRA ZEISS LEO912 ZEISS LIBRA120PLUS The name of the model of microscope. 4D-STEM BRIGHT FIELD DARK FIELD DIFFRACTION OTHER The mode of imaging. em_imaging.nominal_cs The spherical aberration coefficient (Cs) in millimeters, of the objective lens. 2.0 em_imaging.nominal_defocus_max The maximum defocus value of the objective lens (in nanometers) used to obtain the recorded images. Negative values refer to overfocus. 5000 em_imaging.nominal_defocus_min The minimum defocus value of the objective lens (in nanometers) used to obtain the recorded images. Negative values refer to overfocus. 1200 em_imaging.nominal_magnification The magnification indicated by the microscope readout. 60000 em_imaging.recording_temperature_maximum The specimen temperature maximum (kelvin) for the duration of imaging. 70 em_imaging.recording_temperature_minimum The specimen temperature minimum (kelvin) for the duration of imaging. em_imaging.residual_tilt Residual tilt of the electron beam (in miliradians) em_imaging.sample_support_id This data item is a pointer to attribute id in category em_sample_support in the EM_SAMPLE_SUPPORT category. em_imaging.scans_id The value of attribute scans_id in category em_imaging must uniquely identify the image_scans used in the experiment. FEI TITAN KRIOS AUTOGRID HOLDER FISCHIONE 2550 FISCHIONE INSTRUMENTS DUAL AXIS TOMOGRAPHY HOLDER GATAN 626 SINGLE TILT LIQUID NITROGEN CRYO TRANSFER HOLDER GATAN 910 MULTI-SPECIMEN SINGLE TILT CRYO TRANSFER HOLDER GATAN 914 HIGH TILT LIQUID NITROGEN CRYO TRANSFER TOMOGRAPHY HOLDER GATAN 915 DOUBLE TILT LIQUID NITROGEN CRYO TRANSFER HOLDER GATAN CHDT 3504 DOUBLE TILT HIGH RESOLUTION NITROGEN COOLING HOLDER GATAN CT3500 SINGLE TILT LIQUID NITROGEN CRYO TRANSFER HOLDER GATAN CT3500TR SINGLE TILT ROTATION LIQUID NITROGEN CRYO TRANSFER HOLDER GATAN ELSA 698 SINGLE TILT LIQUID NITROGEN CRYO TRANSFER HOLDER GATAN HC 3500 SINGLE TILT HEATING/NITROGEN COOLING HOLDER GATAN HCHDT 3010 DOUBLE TILT HIGH RESOLUTION HELIUM COOLING HOLDER GATAN HCHST 3008 SINGLE TILT HIGH RESOLUTION HELIUM COOLING HOLDER GATAN HELIUM GATAN LIQUID NITROGEN GATAN UHRST 3500 SINGLE TILT ULTRA HIGH RESOLUTION NITROGEN COOLING HOLDER GATAN ULTDT ULTRA LOW TEMPERATURE DOUBLE TILT HELIUM COOLING HOLDER GATAN ULTST ULTRA LOW TEMPERATURE SINGLE TILT HELIUM COOLING HOLDER HOME BUILD JEOL JEOL CRYOSPECPORTER JEOL 3200FSC CRYOHOLDER PHILIPS ROTATION HOLDER SIDE ENTRY, EUCENTRIC OTHER The name of the model of specimen holder used during imaging. em_imaging.specimen_holder_type The type of specimen holder used during imaging. cryo em_imaging.specimen_id Foreign key to the EM_SPECIMEN category em_imaging.temperature The mean specimen stage temperature (in kelvin) during imaging in the microscope. 70 em_imaging.tilt_angle_max The maximum angle at which the specimen was tilted to obtain recorded images. 70 em_imaging.tilt_angle_min The minimum angle at which the specimen was tilted to obtain recorded images. -70 em_imaging.entry_id This data item is a pointer to attribute id in category entry in the ENTRY category. em_imaging.id PRIMARY KEY 0 em_imaging_optics Description of a few specialist optics apparatus Example 1 <PDBx:em_imaging_opticsCategory> <PDBx:em_imaging_optics id="1" imaging_id="1"> <PDBx:chr_aberration_corrector>CEOS manufactured Cc corrector</PDBx:chr_aberration_corrector> <PDBx:energyfilter_lower>0</PDBx:energyfilter_lower> <PDBx:energyfilter_name>FEI</PDBx:energyfilter_name> <PDBx:energyfilter_upper>15</PDBx:energyfilter_upper> </PDBx:em_imaging_optics> </PDBx:em_imaging_opticsCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 em_imaging_opticsCategory This property indicates that datablock has a category holder em_imaging_opticsCategory. em_imaging_opticsCategory This property indicates that em_imaging_opticsCategory. has a category em_imaging_optics. em_imaging_opticsItem Abstract datatype property for em_imaging_optics items. reference_to_em_imaging_optics cross-reference to em_imaging_optics. referenced_by_em_imaging_optics cross-reference from em_imaging_optics. em_imaging_optics.chr_aberration_corrector Chromatic aberration corrector information CEOS manufactured Cc corrector em_imaging_optics.details Details on the use of the phase plate Phase plate evolution varied between different microscopes used to collect data but positions were shifted once phase evolution progressed past 120 degrees. em_imaging_optics.energyfilter_lower The energy filter range lower value in electron volts (eV) set by spectrometer. 0 em_imaging_optics.energyfilter_name The type of energy filter spectrometer GIF 200 em_imaging_optics.energyfilter_slit_width The energy filter range slit width in electron volts (eV). 35 em_imaging_optics.energyfilter_upper The energy filter range upper value in electron volts (eV) set by spectrometer. 15 em_imaging_optics.phase_plate Phase plate information ZERNIKE PHASE PLATE em_imaging_optics.sph_aberration_corrector Spherical aberration corrector information Microscope was modified with a Cs corrector with two hexapole elements. em_imaging_optics.id PRIMARY KEY em_imaging_optics.imaging_id Foreign key to the EM IMAGING category 0 em_interpret_figure Listing of all layer line files associated with the EM entry Example 1 <PDBx:em_interpret_figureCategory> <PDBx:em_interpret_figure id="1"> <PDBx:details xsi:nil="true" /> <PDBx:file>emd-1234.png</PDBx:file> </PDBx:em_interpret_figure> </PDBx:em_interpret_figureCategory> 0 1 1 1 1 em_interpret_figureCategory This property indicates that datablock has a category holder em_interpret_figureCategory. em_interpret_figureCategory This property indicates that em_interpret_figureCategory. has a category em_interpret_figure. em_interpret_figureItem Abstract datatype property for em_interpret_figure items. reference_to_em_interpret_figure cross-reference to em_interpret_figure. referenced_by_em_interpret_figure cross-reference from em_interpret_figure. em_interpret_figure.details Details about the image file. em_interpret_figure.file The name of the image file associated with the map entry em_interpret_figure.id PRIMARY KEY 0 em_layer_lines Listing of all layer line files associated with the EM entry Example 1 <PDBx:em_layer_linesCategory> <PDBx:em_layer_lines experiment_id="1" id="1"> <PDBx:details xsi:nil="true" /> <PDBx:file>emd-1234-sf.cif</PDBx:file> </PDBx:em_layer_lines> </PDBx:em_layer_linesCategory> 0 1 1 1 1 1 em_layer_linesCategory This property indicates that datablock has a category holder em_layer_linesCategory. em_layer_linesCategory This property indicates that em_layer_linesCategory. has a category em_layer_lines. em_layer_linesItem Abstract datatype property for em_layer_lines items. reference_to_em_layer_lines cross-reference to em_layer_lines. referenced_by_em_layer_lines cross-reference from em_layer_lines. em_layer_lines.details Details about the layer line file. em_layer_lines.file The name of the layer line file associated with the map entry em_layer_lines.experiment_id This data item is a pointer to the EM EXPERIMENT category. em_layer_lines.id PRIMARY KEY 0 em_layer_lines_depositor_info Listing of layer line files associated with the EM entry Example 1 <PDBx:em_layer_lines_depositor_infoCategory> <PDBx:em_layer_lines_depositor_info id="1"> <PDBx:details xsi:nil="true" /> <PDBx:experiment_id>1</PDBx:experiment_id> <PDBx:upload_file_name>emd-1234-ll.cif</PDBx:upload_file_name> </PDBx:em_layer_lines_depositor_info> </PDBx:em_layer_lines_depositor_infoCategory> 0 1 0 1 1 1 1 em_layer_lines_depositor_infoCategory This property indicates that datablock has a category holder em_layer_lines_depositor_infoCategory. em_layer_lines_depositor_infoCategory This property indicates that em_layer_lines_depositor_infoCategory. has a category em_layer_lines_depositor_info. em_layer_lines_depositor_infoItem Abstract datatype property for em_layer_lines_depositor_info items. reference_to_em_layer_lines_depositor_info cross-reference to em_layer_lines_depositor_info. referenced_by_em_layer_lines_depositor_info cross-reference from em_layer_lines_depositor_info. em_layer_lines_depositor_info.details Details about the layer line file. em_layer_lines_depositor_info.experiment_id This data item is a pointer to the EMD_STRUCT category. em_layer_lines_depositor_info.upload_file_name The name of the layer line file associated with the map entry em_layer_lines_depositor_info.id This data item is the unique identifier for the layer line file. 0 em_map Data items in the EMD_MAP category record parameters of the CCP4 binary-format map file header (see ftp://ftp.wwpdb.org/pub/emdb/doc/map_format/EMDB_mapFormat_v1.0.pdf), parameters derived from the map header, pixel size, contour level, and annotation details from the depositor. The map is a three-dimensional array of data-values of the same data-type. Important parameters are data-type and array size in three dimensions (i.e. the number of columns, rows and sections). Columns are the fastest changing, followed by rows and sections. Example 1 - based on map entry EMD-5001 <PDBx:em_mapCategory> <PDBx:em_map entry_id="1ABC" id="1"> <PDBx:annotation_details>D7 structure of Groel at 4.2 Angstrom resolution</PDBx:annotation_details> <PDBx:axis_order_fast>X</PDBx:axis_order_fast> <PDBx:axis_order_medium>Y</PDBx:axis_order_medium> <PDBx:axis_order_slow>Z</PDBx:axis_order_slow> <PDBx:cell_a>212.0</PDBx:cell_a> <PDBx:cell_alpha>90.0</PDBx:cell_alpha> <PDBx:cell_b>212.0</PDBx:cell_b> <PDBx:cell_beta>90.0</PDBx:cell_beta> <PDBx:cell_c>212.0</PDBx:cell_c> <PDBx:cell_gamma>90.0</PDBx:cell_gamma> <PDBx:data_type>Image stored as Reals</PDBx:data_type> <PDBx:dimensions_col>200</PDBx:dimensions_col> <PDBx:dimensions_row>200</PDBx:dimensions_row> <PDBx:dimensions_sec>200</PDBx:dimensions_sec> <PDBx:format>CCP4</PDBx:format> <PDBx:origin_col>-100</PDBx:origin_col> <PDBx:origin_row>-100</PDBx:origin_row> <PDBx:origin_sec>-100</PDBx:origin_sec> <PDBx:pixel_spacing_x>1.06</PDBx:pixel_spacing_x> <PDBx:pixel_spacing_y>1.06</PDBx:pixel_spacing_y> <PDBx:pixel_spacing_z>1.06</PDBx:pixel_spacing_z> <PDBx:size_kb>32002</PDBx:size_kb> <PDBx:spacing_x>200</PDBx:spacing_x> <PDBx:spacing_y>200</PDBx:spacing_y> <PDBx:spacing_z>200</PDBx:spacing_z> <PDBx:statistics_average>0.0668982</PDBx:statistics_average> <PDBx:statistics_maximum>2.42436</PDBx:statistics_maximum> <PDBx:statistics_minimum>-0.965912</PDBx:statistics_minimum> <PDBx:statistics_std>0.23771</PDBx:statistics_std> <PDBx:symmetry_space_group>1</PDBx:symmetry_space_group> </PDBx:em_map> </PDBx:em_mapCategory> 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 0 1 0 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 0 1 1 1 1 1 1 1 em_mapCategory This property indicates that datablock has a category holder em_mapCategory. em_mapCategory This property indicates that em_mapCategory. has a category em_map. em_mapItem Abstract datatype property for em_map items. reference_to_em_map cross-reference to em_map. referenced_by_em_map cross-reference from em_map. em_map.annotation_details map annotation details X Y Z The map axis that corresponds to Columns. (CCP4 HEADER WORD 17 MAPC 1=x, 2=y, 3=z) X Y Z The map axis that corresponds to Rows. (CCP4 map header word 18 MAPR 1=x, 2=y, 3=z) X Y Z The map axis that corresponds to Sections. (CCP4 map header word 19 MAPS 1=x, 2=y, 3=z) em_map.cell_a Map unit cell length parameter a. (CCP4 map header word 11) em_map.cell_alpha Value of map unit cell angle parameter alpha in degrees. (CCP4 map header word 14) em_map.cell_b Map unit cell length parameter b. (CCP4 map header word 12) em_map.cell_beta Value of map unit cell angle parameter beta in degrees. (CCP4 map header word 15) em_map.cell_c Map unit cell length parameter c. (CCP4 map header word 13) em_map.cell_gamma Value of map unit cell angle parameter gamma in degrees. (CCP4 map header word 16) em_map.contour_level recommended contour level for viewing the map author emdb software source of the recommended contour level author Image stored as signed byte Image stored as signed integer (2 bytes) Image stored as floating point number (4 bytes) The map data_type describes the data structure of the map voxels. (CCP4 map header word 4 MODE) EMDB currently holds MODE=0,1,and 2 maps; the majority are MODE=2. MAPS with MODES other than 2 and 0 may not work in CCP4 programs. MODE = 0: 8 bits, density stored as a signed byte (-128 to 127, ISO/IEC 10967) MODE = 1: 16 bits, density stored as a signed integer (-32768 to 32767, ISO/IEC 10967) MODE = 2: 32 bits, density stored as a floating point number (IEEE 754) em_map.dimensions_col The number of columns in the map. (CCP4 map header word 1 NC) em_map.dimensions_row The number of rows in the map. (CCP4 map header word 2 NR) em_map.dimensions_sec The number of sections in the map. (CCP4 map header word 3 NS) big little map file endian type em_map.file Map file name. emd_5470.map.gz CCP4 map format em_map.label text stored in the label field of the CCP4 map header (WORDS 57-256) em_map.limit_col The final column position of the map relative to the Cartesian coordinate origin in voxel grid units. (derived = .origin_col + .dimensions_col -1) em_map.limit_row The final row position of the map relative to the Cartesian coordinate origin in voxel grid units. (derived = .origin_row + .dimensions_row -1) em_map.limit_sec The final section position of the map relative to the Cartesian coordinate origin in voxel grid units. (derived -- .origin_sec + .dimensions_sec -1) em_map.origin_col The position of the first column of the map relative to the Cartesian coordinate origin in voxel grid units. (CCP4 map header word 5 NCSTART) em_map.origin_row The position of the first row of the map relative to the Cartesian coordinate origin in voxel grid units. (CCP4 map header word 6 NRSTART) em_map.origin_sec The position of the first section of the map relative to the Cartesian coordinate origin in voxel grid units. (CCP4 map header word 7 NSSTART) em_map.original_file Depositiors original map file name. emd_5470.map.gz em_map.partition Identifies the archive file partition number of any map file em_map.pixel_spacing_x The length in angstroms of one voxel along the X axis. em_map.pixel_spacing_y The length in angstroms of one voxel along the Y axis. em_map.pixel_spacing_z The length in angstroms of one voxel along the Z axis. em_map.size_kb map storage size in Kilobytes (before compression) em_map.spacing_x The number of intervals per cell repeat in X. (CCP4 map header word 8 NX) em_map.spacing_y The number of intervals per cell repeat in Y. (CCP4 map header word 9 NY) em_map.spacing_z The number of intervals per cell repeat in Z. (CCP4 map header word 10 NZ) em_map.statistics_average Mean (average) density value of the map. em_map.statistics_maximum Maximum density value of the map. em_map.statistics_minimum Minimum density value of the map. em_map.statistics_std The standard deviation of the map density values. em_map.symmetry_space_group The space group number for the map. The value is 1 unless the sample is crystalline. (CCP4 map header word 23 ISPG) primary map half map additional map mask raw map FSC half map mask FSC map-model mask alignment mask focused refinement mask 3D classification map focus refinement map segmentation Map type em_map.entry_id This data item is a pointer to the ENTRY category. em_map.id PRIMARY KEY 0 em_map_depositor_info Data items in the EM_MAP_DEPOSITOR INFO category record map parameters that are provided by the depositor Example 1 - based on map entry EMD-5001 <PDBx:em_map_depositor_infoCategory> <PDBx:em_map_depositor_info entry_id="D_10005049" id="1"> <PDBx:annotation_details>D7 structure of Groel at 4.2 Angstrom resolution</PDBx:annotation_details> <PDBx:contour_level>5.0</PDBx:contour_level> <PDBx:experiment_id xsi:nil="true" /> <PDBx:map_type>primary</PDBx:map_type> <PDBx:pixel_spacing_x>1.06</PDBx:pixel_spacing_x> <PDBx:pixel_spacing_y>1.06</PDBx:pixel_spacing_y> <PDBx:pixel_spacing_z>1.06</PDBx:pixel_spacing_z> <PDBx:upload_file_name>GroelD7.mrc.gz</PDBx:upload_file_name> <PDBx:upload_format>CCP4/MRC</PDBx:upload_format> </PDBx:em_map_depositor_info> </PDBx:em_map_depositor_infoCategory> 0 1 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 em_map_depositor_infoCategory This property indicates that datablock has a category holder em_map_depositor_infoCategory. em_map_depositor_infoCategory This property indicates that em_map_depositor_infoCategory. has a category em_map_depositor_info. em_map_depositor_infoItem Abstract datatype property for em_map_depositor_info items. reference_to_em_map_depositor_info cross-reference to em_map_depositor_info. referenced_by_em_map_depositor_info cross-reference from em_map_depositor_info. em_map_depositor_info.annotation_details map annotation details em_map_depositor_info.contour_level recommended contour level for viewing the map em_map_depositor_info.experiment_id This data item optionally associates a map with a data item in the EM_EXPERIMENT category. primary additional Primary map or additional map classification. em_map_depositor_info.pixel_spacing_x The length in angstroms of one voxel along the X axis. em_map_depositor_info.pixel_spacing_y The length in angstroms of one voxel along the Y axis. em_map_depositor_info.pixel_spacing_z The length in angstroms of one voxel along the Z axis. em_map_depositor_info.upload_file_name The name of a file containing the map. CCP4/MRC SPIDER map format em_map_depositor_info.entry_id This data item is a pointer to the ENTRY category. em_map_depositor_info.id Unique identifier for each map listed. 0 em_mask_depositor_info Data items in the EM_MASK_DEPOSITOR_INFO category record mask parameters that are provided by the depositor Example 1 - based on map entry EMD-5001 <PDBx:em_mask_depositor_infoCategory> <PDBx:em_mask_depositor_info id="1"> <PDBx:annotation_details>D7 structure of Groel at 4.2 Angstrom resolution</PDBx:annotation_details> <PDBx:contour_level>5.0</PDBx:contour_level> <PDBx:pixel_spacing_x>1.06</PDBx:pixel_spacing_x> <PDBx:pixel_spacing_y>1.06</PDBx:pixel_spacing_y> <PDBx:pixel_spacing_z>1.06</PDBx:pixel_spacing_z> <PDBx:upload_file_name>GroelD7.mrc.gz</PDBx:upload_file_name> <PDBx:upload_format>CCP4/MRC</PDBx:upload_format> </PDBx:em_mask_depositor_info> </PDBx:em_mask_depositor_infoCategory> 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 em_mask_depositor_infoCategory This property indicates that datablock has a category holder em_mask_depositor_infoCategory. em_mask_depositor_infoCategory This property indicates that em_mask_depositor_infoCategory. has a category em_mask_depositor_info. em_mask_depositor_infoItem Abstract datatype property for em_mask_depositor_info items. reference_to_em_mask_depositor_info cross-reference to em_mask_depositor_info. referenced_by_em_mask_depositor_info cross-reference from em_mask_depositor_info. em_mask_depositor_info.annotation_details map annotation details em_mask_depositor_info.contour_level recommended contour level for viewing the map em_mask_depositor_info.pixel_spacing_x The length in angstroms of one voxel along the X axis. em_mask_depositor_info.pixel_spacing_y The length in angstroms of one voxel along the Y axis. em_mask_depositor_info.pixel_spacing_z The length in angstroms of one voxel along the Z axis. em_mask_depositor_info.upload_file_name The name of a file containing the map. CCP4/MRC SPIDER map format em_mask_depositor_info.id Unique identifier for each map listed. 0 em_obsolete List of EMD entries made obsolete by this entry. 1 1 0 1 1 1 1 em_obsoleteCategory This property indicates that datablock has a category holder em_obsoleteCategory. em_obsoleteCategory This property indicates that em_obsoleteCategory. has a category em_obsolete. em_obsoleteItem Abstract datatype property for em_obsolete items. reference_to_em_obsolete cross-reference to em_obsolete. referenced_by_em_obsolete cross-reference from em_obsolete. em_obsolete.date Dated when the entry made obsolete the other entry em_obsolete.details Description of the reason(s) for entry obsoletion em_obsolete.entry Entry made obsolete em_obsolete.id PRIMARY KEY 0 em_particle_selection Data items in this category record details of images from scanned micrographs and the number of particles selected from a scanned set of micrographs. Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYL <PDBx:em_particle_selectionCategory> <PDBx:em_particle_selection id="1" image_processing_id="1"> <PDBx:details xsi:nil="true" /> <PDBx:method>INTERACTIVE</PDBx:method> <PDBx:num_particles_selected>5267</PDBx:num_particles_selected> </PDBx:em_particle_selection> </PDBx:em_particle_selectionCategory> 0 1 0 1 0 1 0 1 1 1 em_particle_selectionCategory This property indicates that datablock has a category holder em_particle_selectionCategory. em_particle_selectionCategory This property indicates that em_particle_selectionCategory. has a category em_particle_selection. em_particle_selectionItem Abstract datatype property for em_particle_selection items. reference_to_em_particle_selection cross-reference to em_particle_selection. referenced_by_em_particle_selection cross-reference from em_particle_selection. em_particle_selection.details Additional detail such as description of filters used, if selection was manual or automated, and/or template details. negative monitor contrast facilitated particle picking em_particle_selection.method The method used for selecting particles particles picked interactively from monitor em_particle_selection.num_particles_selected The number of particles selected from the projection set of images. 840 em_particle_selection.reference_model Description of reference model used for particle selection em_particle_selection.id PRIMARY KEY em_particle_selection.image_processing_id The value of attribute image_processing_id in category em_particle_selection points to the EM_IMAGE_PROCESSING category. 0 em_sample_preparation Data items in the EM_SAMPLE_PREPARATION category record details of sample conditions prior to and upon loading onto grid support. Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYL <PDBx:em_sample_preparationCategory> <PDBx:em_sample_preparation entry_id="1DYL" id="1"> <PDBx:_2d_crystal_grow_id xsi:nil="true" /> <PDBx:buffer_id>1</PDBx:buffer_id> <PDBx:ph>7.6</PDBx:ph> <PDBx:sample_concentration>5</PDBx:sample_concentration> <PDBx:support_id>1</PDBx:support_id> </PDBx:em_sample_preparation> </PDBx:em_sample_preparationCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 em_sample_preparationCategory This property indicates that datablock has a category holder em_sample_preparationCategory. em_sample_preparationCategory This property indicates that em_sample_preparationCategory. has a category em_sample_preparation. em_sample_preparationItem Abstract datatype property for em_sample_preparation items. reference_to_em_sample_preparation cross-reference to em_sample_preparation. referenced_by_em_sample_preparation cross-reference from em_sample_preparation. em_sample_preparation._2d_crystal_grow_id This data item is a pointer to attribute id in category em_2d_crystal_grow in the 2D_CRYSTAL_GROW category. em_sample_preparation.buffer_id This data item is a pointer to attribute id in category em_buffer in the BUFFER category. em_sample_preparation.details Details of the specimen preparation 1 Detergent-solubilized particles eluted from the cation-exchange column were directly adsorbed for 1 min to parlodion carbon-coated copper grids rendered hydrophilic by glow discharge at low pressure in air. Grids were washed with 4 drops of double-distilled water and stained with 2 drops of 0.75% uranyl formate. 2 Selectively stained by injection of horseradish peroxidase, embedded in Spurr's resin and cut into 2-3 um thick sections. 3 S. cerevisiae PDC was purified to near homogeneity from baker's yeast by modification of a published procedure. Highly purified E1 was obtained by resolution of PDC with 2 M NaCl at pH 7.3 followed by FPLC on a Superdex 200 column. The weight-average molecular weight of the PDC was determined by light scattering measurement to be ~8 x 106. On the basis of the known molecular weight of the complex and its component enzymes and the experimentally determined polypeptide chain ratios of E2/BP/E3, we estimated that the subunit composition of the S. cerevisiae PDC is ~24 E1 tetramers, 60 E2 monomers, 12 BP monomers, and 8 E3 dimers. Sufficient E1 was added to a sample of the PDC preparation to increase the molar ratio of E1/E2 core to 60:1. 4 embedded in vitreous ice. em_sample_preparation.entity_assembly_id This data item is a pointer to attribute id in category entity_assembly in the em_entity_assembly category. em_sample_preparation.ph The pH value of the observed sample buffer. 5.5 em_sample_preparation.sample_concentration The value of the concentration (mg per milliliter) of the complex in the sample. 1.35 em_sample_preparation.support_id This data item is a pointer to attribute id in category em_sample_support in the EM_SAMPLE_SUPPORT category. em_sample_preparation.entry_id This data item is a pointer to attribute id in category entry in the ENTRY category. em_sample_preparation.id The value of attribute id in category em_sample_preparation must uniquely identify the sample preparation. 0 em_sample_support Data items in the EM_SAMPLE_SUPPORT category record details of the electron microscope grid type, grid support film and pretreatment of whole before sample is applied Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYL <PDBx:em_sample_supportCategory> <PDBx:em_sample_support id="1"> <PDBx:details>GLOW DISCHARGED 120 seconds</PDBx:details> <PDBx:film_material>HOLEY CARBON</PDBx:film_material> <PDBx:grid_material>COPPER</PDBx:grid_material> <PDBx:grid_mesh_size>400</PDBx:grid_mesh_size> </PDBx:em_sample_support> </PDBx:em_sample_supportCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 em_sample_supportCategory This property indicates that datablock has a category holder em_sample_supportCategory. em_sample_supportCategory This property indicates that em_sample_supportCategory. has a category em_sample_support. em_sample_supportItem Abstract datatype property for em_sample_support items. reference_to_em_sample_support cross-reference to em_sample_support. referenced_by_em_sample_support cross-reference from em_sample_support. em_sample_support.citation_id This data item is a pointer to attribute id in category citation in the CITATION category. em_sample_support.details Any additional details concerning the sample support. The grid was coated with gold prior to use CARBON FORMVAR PLUS CARBON CELLULOSE ACETATE PLUS CARBON PARLODION PLUS CARBON HOLEY CARBON The support material covering the em grid. COPPER COPPER/PALLADIUM COPPER/RHODIUM GOLD GRAPHENE OXIDE NICKEL NICKEL/TITANIUM PLATINUM SILICON NITRIDE TUNGSTEN TITANIUM MOLYBDENUM The name of the material from which the grid is made. em_sample_support.grid_mesh_size The value of the mesh size (divisions per inch) of the em grid. 400 em_sample_support.grid_type A description of the grid type. em_sample_support.method A description of the method used to produce the support film. 1%formvar in chloroform cast on distilled water em_sample_support.pretreatment A description of the grid plus support film pretreatment. glow-discharged for 30 sec in argon em_sample_support.id PRIMARY KEY em_sample_support.specimen_id This data item is a pointer to attribute id in category em_sample_preparation in the EM_SPECIMEN category. 0 em_shadowing Data items related to shadowing of an EM specimen Example 1 <PDBx:em_shadowingCategory> <PDBx:em_shadowing id="1" specimen_id="1"> <PDBx:angle>45</PDBx:angle> <PDBx:details>shadowing was used to create a platinum replica</PDBx:details> <PDBx:material>Platinum</PDBx:material> <PDBx:thickness>3</PDBx:thickness> </PDBx:em_shadowing> </PDBx:em_shadowingCategory> 1 1 0 1 1 1 1 1 1 1 em_shadowingCategory This property indicates that datablock has a category holder em_shadowingCategory. em_shadowingCategory This property indicates that em_shadowingCategory. has a category em_shadowing. em_shadowingItem Abstract datatype property for em_shadowing items. reference_to_em_shadowing cross-reference to em_shadowing. referenced_by_em_shadowing cross-reference from em_shadowing. em_shadowing.angle The shadowing angle (degrees) 20 em_shadowing.details Additional details about specimen shadowing rotary shadowing directional shadowing shadowing was used to create a carbon replica em_shadowing.material The chemical, compound or material used for shadowing Platinum em_shadowing.thickness Thickness of the deposited shadow coat, in angstroms. em_shadowing.id PRIMARY KEY em_shadowing.specimen_id Foreign key relationship to the EM SPECIMEN category 0 em_single_particle_entity Data items in the EM_SINGLE_PARTICLE_ENTITY category provide the details of the symmetry for a single particle entity type. Example <PDBx:em_single_particle_entityCategory> <PDBx:em_single_particle_entity id="1" image_processing_id="1"> <PDBx:point_symmetry>I</PDBx:point_symmetry> </PDBx:em_single_particle_entity> </PDBx:em_single_particle_entityCategory> 1 1 0 1 0 1 1 1 em_single_particle_entityCategory This property indicates that datablock has a category holder em_single_particle_entityCategory. em_single_particle_entityCategory This property indicates that em_single_particle_entityCategory. has a category em_single_particle_entity. em_single_particle_entityItem Abstract datatype property for em_single_particle_entity items. reference_to_em_single_particle_entity cross-reference to em_single_particle_entity. referenced_by_em_single_particle_entity cross-reference from em_single_particle_entity. em_single_particle_entity.entry_id This data item is a pointer to attribute id in category entry in the ENTRY category. em_single_particle_entity.point_symmetry Point symmetry symbol, either Cn, Dn, T, O, or I ASYMMETRIC CYCLIC DIHEDRAL TETRAHEDRAL OCTAHEDRAL ICOSAHEDRAL MIXED SYMMETRY The single particle symmetry type. em_single_particle_entity.id PRIMARY KEY em_single_particle_entity.image_processing_id pointer to attribute id in category em_image_processing. 0 em_software Description of the software that was used for data collection, data processing, data analysis, structure calculations and refinement. The description should include the name of the software, the author of the software and the version used. Example 1 <PDBx:em_softwareCategory> <PDBx:em_software id="1"> <PDBx:category>IMAGE ACQUISITION</PDBx:category> <PDBx:details xsi:nil="true" /> <PDBx:name>Leginon</PDBx:name> <PDBx:version>1.3</PDBx:version> </PDBx:em_software> <PDBx:em_software id="2"> <PDBx:category>PARTICLE SELECTION</PDBx:category> <PDBx:details xsi:nil="true" /> <PDBx:name>X3D</PDBx:name> <PDBx:version xsi:nil="true" /> </PDBx:em_software> <PDBx:em_software id="3"> <PDBx:category>BACKGROUND MASKING</PDBx:category> <PDBx:details xsi:nil="true" /> <PDBx:name>bsoft</PDBx:name> <PDBx:version>1.1</PDBx:version> </PDBx:em_software> <PDBx:em_software id="4"> <PDBx:category>RECONSTRUCTION</PDBx:category> <PDBx:details>em3dr2 -low 20</PDBx:details> <PDBx:name>EM2DR2</PDBx:name> <PDBx:version>3.2</PDBx:version> </PDBx:em_software> <PDBx:em_software id="5"> <PDBx:category>EULER ASSIGNMENT</PDBx:category> <PDBx:details xsi:nil="true" /> <PDBx:name>erandom</PDBx:name> <PDBx:version xsi:nil="true" /> </PDBx:em_software> <PDBx:em_software id="6"> <PDBx:category>CTF CORRECTION</PDBx:category> <PDBx:details xsi:nil="true" /> <PDBx:name>bctf</PDBx:name> <PDBx:version xsi:nil="true" /> </PDBx:em_software> <PDBx:em_software id="7"> <PDBx:category>MODEL FITTING</PDBx:category> <PDBx:details xsi:nil="true" /> <PDBx:name>chimera</PDBx:name> <PDBx:version>1.6</PDBx:version> </PDBx:em_software> </PDBx:em_softwareCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 em_softwareCategory This property indicates that datablock has a category holder em_softwareCategory. em_softwareCategory This property indicates that em_softwareCategory. has a category em_software. em_softwareItem Abstract datatype property for em_software items. reference_to_em_software cross-reference to em_software. referenced_by_em_software cross-reference from em_software. IMAGE ACQUISITION PARTICLE SELECTION VOLUME SELECTION CLASSIFICATION MASKING RECONSTRUCTION INITIAL EULER ASSIGNMENT FINAL EULER ASSIGNMENT CTF CORRECTION LAYERLINE INDEXING DIFFRACTION INDEXING MODEL FITTING MODEL REFINEMENT SERIES ALIGNMENT MOLECULAR REPLACEMENT LATTICE DISTORTION CORRECTION SYMMETRY DETERMINATION CRYSTALLOGRAPHY MERGING EWALD SPHERE CORRECTION OTHER The purpose of the software. em_software.details Details about the software used. EMAN2 e2boxer.py was used to automatically select particle images. em_software.fitting_id pointer to attribute id in category em_3d_fitting in the EM_3D_FITTING category. em_software.image_processing_id pointer to attribute id in category em_image_processing in the EM_IMAGE_PROCESSING category. em_software.imaging_id pointer to attribute id in category em_imaging in the EM_IMAGING category. em_software.name The name of the software package used, e.g., RELION. Depositors are strongly encouraged to provide a value in this field. EMAN Imagic Spider Bsoft UCSF-Chimera em_software.version The version of the software. 9.03 2.1 em_software.id PRIMARY KEY 0 em_specimen Data items in the EMD_SPECIMEN category record details about specimens prepared for imaging by electron microscopy. Example 1 -- based on PDB 2FL8 <PDBx:em_specimenCategory> <PDBx:em_specimen experiment_id="1" id="1"> <PDBx:embedding_applied>NO</PDBx:embedding_applied> <PDBx:shadowing_applied>NO</PDBx:shadowing_applied> <PDBx:staining_applied>NO</PDBx:staining_applied> <PDBx:vitrification_applied>YES</PDBx:vitrification_applied> </PDBx:em_specimen> </PDBx:em_specimenCategory> 0 1 0 1 1 1 1 1 1 1 1 1 1 1 em_specimenCategory This property indicates that datablock has a category holder em_specimenCategory. em_specimenCategory This property indicates that em_specimenCategory. has a category em_specimen. em_specimenItem Abstract datatype property for em_specimen items. reference_to_em_specimen cross-reference to em_specimen. referenced_by_em_specimen cross-reference from em_specimen. em_specimen.concentration The concentration (in milligrams per milliliter, mg/ml) of the complex in the sample. 1.35 em_specimen.details A description of any additional details of the specimen preparation. This sample was monodisperse. Au was deposited at a 30 degree angle to 15 nm thickness. Colloidal gold particles were deposited by dipping into dilute solution. The specimen was frozen at high pressure using the bal-tec hpm 010 instrument. The embedded sample was sectioned at 100 K to 50 nm final thickness. YES NO 'YES' indicates that the specimen has been embedded. YES NO 'YES' indicates that the specimen has been shadowed. YES NO 'YES' indicates that the specimen has been stained. YES NO 'YES' indicates that the specimen was vitrified by cryopreservation. em_specimen.experiment_id Pointer to attribute id in category em_experiment. em_specimen.id PRIMARY KEY 0 em_staining Staining category Example 1 <PDBx:em_stainingCategory> <PDBx:em_staining id="1"> <PDBx:material>Uranyl Acetate</PDBx:material> <PDBx:specimen_id>1</PDBx:specimen_id> <PDBx:type>NEGATIVE</PDBx:type> </PDBx:em_staining> </PDBx:em_stainingCategory> 0 1 1 1 1 1 1 1 1 em_stainingCategory This property indicates that datablock has a category holder em_stainingCategory. em_stainingCategory This property indicates that em_stainingCategory. has a category em_staining. em_stainingItem Abstract datatype property for em_staining items. reference_to_em_staining cross-reference to em_staining. referenced_by_em_staining cross-reference from em_staining. em_staining.details Staining procedure used in the specimen preparation. Negatively stained EM specimens were prepared using a carbon-sandwich technique and uranyl-formate stain. em_staining.material The staining material. Uranyl Acetate em_staining.specimen_id Foreign key relationship to the EM SPECIMEN category NEGATIVE POSITIVE NONE type of staining em_staining.id PRIMARY KEY 0 em_start_model The startup model employed to begin refinement of the parameters for a 3DEM reconstruction Example 1 -- based on PDB 3IYD <PDBx:em_start_modelCategory> <PDBx:em_start_model id="1" image_processing_id="1"> <PDBx:details>a map created from PDB entry 3DXJ was gaussian blurred to 60 Angstroms</PDBx:details> <PDBx:pdb_id>3DXJ</PDBx:pdb_id> <PDBx:type>PDB ENTRY</PDBx:type> </PDBx:em_start_model> </PDBx:em_start_modelCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 1 em_start_modelCategory This property indicates that datablock has a category holder em_start_modelCategory. em_start_modelCategory This property indicates that em_start_modelCategory. has a category em_start_model. em_start_modelItem Abstract datatype property for em_start_model items. reference_to_em_start_model cross-reference to em_start_model. referenced_by_em_start_model cross-reference from em_start_model. em_start_model.details Any additional details about generating the startup model em_start_model.emdb_id EMDB id of the map used as the startup model EMD-12345 em_start_model.insilico_model Description of the "in silico" model used to generate the startup model em_start_model.orthogonal_tilt_angle1 Tilt angle for the 1st image set of the orthogonal tilt pairs -45 em_start_model.orthogonal_tilt_angle2 Tilt angle for the 2nd image set of the orthogonal tilt pairs 45 em_start_model.orthogonal_tilt_num_images number of images used to generate the orthogonal tilt startup model 40 em_start_model.other Description of other method/source used to generate the startup model em_start_model.pdb_id PDB id of the model coordinates used to generate the startup model em_start_model.random_conical_tilt_angle Angular difference between the conical tilt images used to generate the startup model 60 em_start_model.random_conical_tilt_num_images number of images used to generate the random conical tilt startup model 40 RANDOM CONICAL TILT ORTHOGONAL TILT EMDB MAP PDB ENTRY INSILICO MODEL NONE OTHER Type of startup model (map density) used to initiate the reconstruction em_start_model.id PRIMARY KEY em_start_model.image_processing_id Foreign key to the EM_IMAGE_PROCESSING category 0 em_structure_factors Listing of all structure factor files associated with the EM entry Example 1 <PDBx:em_structure_factorsCategory> <PDBx:em_structure_factors experiment_id="1" id="1"> <PDBx:details xsi:nil="true" /> <PDBx:file>emd-1234-sf.cif</PDBx:file> </PDBx:em_structure_factors> </PDBx:em_structure_factorsCategory> 0 1 1 1 1 1 em_structure_factorsCategory This property indicates that datablock has a category holder em_structure_factorsCategory. em_structure_factorsCategory This property indicates that em_structure_factorsCategory. has a category em_structure_factors. em_structure_factorsItem Abstract datatype property for em_structure_factors items. reference_to_em_structure_factors cross-reference to em_structure_factors. referenced_by_em_structure_factors cross-reference from em_structure_factors. em_structure_factors.details Details about the structure factor file. em_structure_factors.file The name of the structure factor file associated with the map entry em_structure_factors.experiment_id This data item is a pointer to the EM EXPERIMENT category. em_structure_factors.id PRIMARY KEY 0 em_structure_factors_depositor_info Structure factor files associated with the EM entry Example 1 <PDBx:em_structure_factors_depositor_infoCategory> <PDBx:em_structure_factors_depositor_info id="1"> <PDBx:details xsi:nil="true" /> <PDBx:experiment_id>1</PDBx:experiment_id> <PDBx:upload_file_name>emd-1234-sf.cif</PDBx:upload_file_name> </PDBx:em_structure_factors_depositor_info> </PDBx:em_structure_factors_depositor_infoCategory> 0 1 0 1 1 1 1 em_structure_factors_depositor_infoCategory This property indicates that datablock has a category holder em_structure_factors_depositor_infoCategory. em_structure_factors_depositor_infoCategory This property indicates that em_structure_factors_depositor_infoCategory. has a category em_structure_factors_depositor_info. em_structure_factors_depositor_infoItem Abstract datatype property for em_structure_factors_depositor_info items. reference_to_em_structure_factors_depositor_info cross-reference to em_structure_factors_depositor_info. referenced_by_em_structure_factors_depositor_info cross-reference from em_structure_factors_depositor_info. em_structure_factors_depositor_info.details Details about the structure factor file. em_structure_factors_depositor_info.experiment_id This data item is an optional pointer to the EM_EXPERIMENT category. em_structure_factors_depositor_info.upload_file_name The name of the structure factor file associated with the map entry em_structure_factors_depositor_info.id This data item is the unique identifier for the structure factor file. 0 em_supersede List of newer entries that replace this entry. 1 1 0 1 1 1 1 em_supersedeCategory This property indicates that datablock has a category holder em_supersedeCategory. em_supersedeCategory This property indicates that em_supersedeCategory. has a category em_supersede. em_supersedeItem Abstract datatype property for em_supersede items. reference_to_em_supersede cross-reference to em_supersede. referenced_by_em_supersede cross-reference from em_supersede. em_supersede.date Dated when the entry made supersede the other entry em_supersede.details Details em_supersede.entry Newer entry that replaces this entry em_supersede.id PRIMARY KEY 0 em_support_film Data items to describe films supporting the specimen Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYL <PDBx:em_support_filmCategory> <PDBx:em_support_film id="1"> <PDBx:material>CARBON</PDBx:material> </PDBx:em_support_film> </PDBx:em_support_filmCategory> 0 1 1 1 0 1 0 1 1 em_support_filmCategory This property indicates that datablock has a category holder em_support_filmCategory. em_support_filmCategory This property indicates that em_support_filmCategory. has a category em_support_film. em_support_filmItem Abstract datatype property for em_support_film items. reference_to_em_support_film cross-reference to em_support_film. referenced_by_em_support_film cross-reference from em_support_film. CARBON FORMVAR CELLULOSE ACETATE PARLODION GOLD GRAPHENE GRAPHENE OXIDE The support material covering the em grid. em_support_film.sample_support_id Pointer to EM SAMPLE SUPPORT em_support_film.thickness Thickness of the support film, in angstroms CONTINUOUS LACEY HOLEY HOLEY ARRAY The topology of the material from which the grid is made. em_support_film.id PRIMARY KEY 0 em_tomography Microscopy parameters only relevant for tomography Example 1 <PDBx:em_tomographyCategory> <PDBx:em_tomography id="1" imaging_id="1"> <PDBx:axis1_angle_increment>2</PDBx:axis1_angle_increment> <PDBx:axis1_max_angle>70.</PDBx:axis1_max_angle> <PDBx:axis1_min_angle>-70.</PDBx:axis1_min_angle> <PDBx:axis2_angle_increment>2</PDBx:axis2_angle_increment> <PDBx:axis2_max_angle>70.</PDBx:axis2_max_angle> <PDBx:axis2_min_angle>-70.</PDBx:axis2_min_angle> <PDBx:dual_tilt_axis_rotation>90.</PDBx:dual_tilt_axis_rotation> </PDBx:em_tomography> </PDBx:em_tomographyCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 em_tomographyCategory This property indicates that datablock has a category holder em_tomographyCategory. em_tomographyCategory This property indicates that em_tomographyCategory. has a category em_tomography. em_tomographyItem Abstract datatype property for em_tomography items. reference_to_em_tomography cross-reference to em_tomography. referenced_by_em_tomography cross-reference from em_tomography. em_tomography.axis1_angle_increment The angle increment of specimen tilting to obtain the recorded images (axis 1). 2 em_tomography.axis1_max_angle The maximum angle at which the specimen was tilted to obtain recorded images (axis 1). 70 em_tomography.axis1_min_angle The minimum angle at which the specimen was tilted to obtain recorded images (axis 1). -70 em_tomography.axis2_angle_increment The angle increment of specimen tilting to obtain the recorded images (axis 2). 2 em_tomography.axis2_max_angle The maximum angle at which the specimen was tilted to obtain recorded images (axis 2). 70 em_tomography.axis2_min_angle The minimum angle at which the specimen was tilted to obtain recorded images (axis 2). -70 em_tomography.dual_tilt_axis_rotation Angular difference between axis1 and axis2 in degrees em_tomography.id PRIMARY KEY em_tomography.imaging_id Foreign key to the EM IMAGING category 0 em_tomography_specimen Description specimen preparation for imaging using tomography. 0 1 0 1 0 1 0 1 0 1 1 1 1 em_tomography_specimenCategory This property indicates that datablock has a category holder em_tomography_specimenCategory. em_tomography_specimenCategory This property indicates that em_tomography_specimenCategory. has a category em_tomography_specimen. em_tomography_specimenItem Abstract datatype property for em_tomography_specimen items. reference_to_em_tomography_specimen cross-reference to em_tomography_specimen. referenced_by_em_tomography_specimen cross-reference from em_tomography_specimen. em_tomography_specimen.cryo_protectant The type of cryo-protectant used during specimen preparation. 2% glycerol em_tomography_specimen.details Any additional details about specimen preparation. Axonemes were mixed with 15-nm colloidal gold suspension conjugated with BSA. Suspended axonemes plus colloidal gold were loaded onto grids and plunge-frozen in liquid ethane with a Leica EM GP automated plunge-freezing device. YES NO 'YES' indicates that fiducial markers were used in the specimen preparation YES NO 'YES' indicates that high pressure freezing was used in the specimen preparation NO SECTIONING ULTRAMICROTOMY FOCUSED ION BEAM The type of sectioning performed during specimen preparation. em_tomography_specimen.specimen_id Foreign key relationship to the EM SPECIMEN category em_tomography_specimen.id PRIMARY KEY 0 em_ultramicrotomy Description of sectioning by ultramicrotomy 0 1 1 1 1 1 1 1 1 1 1 em_ultramicrotomyCategory This property indicates that datablock has a category holder em_ultramicrotomyCategory. em_ultramicrotomyCategory This property indicates that em_ultramicrotomyCategory. has a category em_ultramicrotomy. em_ultramicrotomyItem Abstract datatype property for em_ultramicrotomy items. reference_to_em_ultramicrotomy cross-reference to em_ultramicrotomy. referenced_by_em_ultramicrotomy cross-reference from em_ultramicrotomy. em_ultramicrotomy.details Additional details about the ultramicrotomy sample preparation em_ultramicrotomy.em_tomography_specimen_id Foreign key relationship to the EM TOMOGRAPHY SPECIMEN category em_ultramicrotomy.final_thickness Final thickness of the sectioned sample, in nanometers 60 em_ultramicrotomy.instrument Ultramicrotome instrument used for sectioning Leica EM UC7 em_ultramicrotomy.temperature Temperature of the sample during microtome sectioning, in kelvins 100 em_ultramicrotomy.id PRIMARY KEY 0 em_virus_entity Data items in the EM_VIRUS_ENTITY category record details of the icosahedral virus. Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYL <PDBx:em_virus_entityCategory> <PDBx:em_virus_entity entity_assembly_id="1" id="1"> <PDBx:empty>NO</PDBx:empty> <PDBx:enveloped>YES</PDBx:enveloped> <PDBx:ictvdb_id>00.073.0.01.023</PDBx:ictvdb_id> <PDBx:virus_host_category>VERTERBRATES</PDBx:virus_host_category> <PDBx:virus_host_species>HOMO SAPIENS</PDBx:virus_host_species> <PDBx:virus_isolate>STRAIN</PDBx:virus_isolate> <PDBx:virus_type>VIRUS</PDBx:virus_type> </PDBx:em_virus_entity> </PDBx:em_virus_entityCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 em_virus_entityCategory This property indicates that datablock has a category holder em_virus_entityCategory. em_virus_entityCategory This property indicates that em_virus_entityCategory. has a category em_virus_entity. em_virus_entityItem Abstract datatype property for em_virus_entity items. reference_to_em_virus_entity cross-reference to em_virus_entity. referenced_by_em_virus_entity cross-reference from em_virus_entity. em_virus_entity.details Additional details about this virus entity YES NO Flag to indicate if the virus is empty or not. YES NO Flag to indicate if the virus is enveloped or not. em_virus_entity.ictvdb_id The International Committee on Taxonomy of Viruses (ICTV) Taxon Identifier is the Virus Code used throughout the ICTV database (ICTVdb). The ICTVdb id is the appropriate identifier used by the International Committee on Taxonomy of Viruses Resource. Reference: Virus Taxonomy, Academic Press (1999). ISBN:0123702003. NOTE: ICTV no longer maintains ids; maintained for legacy only. NL-54 em_virus_entity.virus_host_category The host category description for the virus. ALGAE ARCHAEA BACTERIA(EUBACTERIA) FUNGI INVERTEBRATES PLANTAE (HIGHER PLANTS) PROTOZOA VERTEBRATES em_virus_entity.virus_host_growth_cell The host cell from which the virus was isolated. HELA CHO em_virus_entity.virus_host_species The host species from which the virus was isolated. homo sapiens gallus gallus STRAIN SEROTYPE SEROCOMPLEX SUBSPECIES SPECIES OTHER The isolate from which the virus was obtained. VIRION SATELLITE PRION VIROID VIRUS-LIKE PARTICLE The type of virus. em_virus_entity.entity_assembly_id This data item is a pointer to attribute id in category em_virus_entity in the ENTITY_ASSEMBLY category. em_virus_entity.id PRIMARY KEY 0 em_virus_natural_host Data items in this category record details of a virus entity. 0 1 0 1 0 1 1 1 em_virus_natural_hostCategory This property indicates that datablock has a category holder em_virus_natural_hostCategory. em_virus_natural_hostCategory This property indicates that em_virus_natural_hostCategory. has a category em_virus_natural_host. em_virus_natural_hostItem Abstract datatype property for em_virus_natural_host items. reference_to_em_virus_natural_host cross-reference to em_virus_natural_host. referenced_by_em_virus_natural_host cross-reference from em_virus_natural_host. em_virus_natural_host.ncbi_tax_id The NCBI taxonomy id for the natural host organism of the virus 9606 9031 em_virus_natural_host.organism The host organism from which the virus was isolated. Homo sapiens Gallus gallus em_virus_natural_host.strain The strain of the host organism from which the virus was obtained, if relevant. DH5a BMH 71-18 em_virus_natural_host.entity_assembly_id Pointer to attribute id in category em_entity_assembly. em_virus_natural_host.id PRIMARY KEY 0 em_virus_shell Data items in the EMD_VIRUS_SHELL category record details of the viral shell number, shell diameter, and icosahedral triangulation number. Example 1 -- Bluetongue Virus <PDBx:em_virus_shellCategory> <PDBx:em_virus_shell entity_assembly_id="1" id="1"> <PDBx:diameter>348</PDBx:diameter> <PDBx:name>VP7 layer</PDBx:name> <PDBx:triangulation>13</PDBx:triangulation> </PDBx:em_virus_shell> <PDBx:em_virus_shell entity_assembly_id="1" id="2"> <PDBx:diameter>348</PDBx:diameter> <PDBx:name>VP3 layer</PDBx:name> <PDBx:triangulation>2</PDBx:triangulation> </PDBx:em_virus_shell> </PDBx:em_virus_shellCategory> 0 1 0 1 0 1 1 1 em_virus_shellCategory This property indicates that datablock has a category holder em_virus_shellCategory. em_virus_shellCategory This property indicates that em_virus_shellCategory. has a category em_virus_shell. em_virus_shellItem Abstract datatype property for em_virus_shell items. reference_to_em_virus_shell cross-reference to em_virus_shell. referenced_by_em_virus_shell cross-reference from em_virus_shell. em_virus_shell.diameter The value of the diameter (in angstroms) for this virus shell. 524.0 em_virus_shell.name The name for this virus shell. em_virus_shell.triangulation The triangulation number, T, describes the organization of subunits within an icosahedron. T is defined as T= h^2 + h*k + k^2, where h and k are positive integers that define the position of the five-fold vertex on the original hexagonal net. 27 em_virus_shell.entity_assembly_id The value of attribute entity_assembly_id in category em_virus_shell is a pointer to attribute id in category em_entity_assembly category. em_virus_shell.id PRIMARY KEY 0 em_virus_synthetic Data items in this category record details of a synthetic virus entity. 0 1 0 1 0 1 1 1 em_virus_syntheticCategory This property indicates that datablock has a category holder em_virus_syntheticCategory. em_virus_syntheticCategory This property indicates that em_virus_syntheticCategory. has a category em_virus_synthetic. em_virus_syntheticItem Abstract datatype property for em_virus_synthetic items. reference_to_em_virus_synthetic cross-reference to em_virus_synthetic. referenced_by_em_virus_synthetic cross-reference from em_virus_synthetic. em_virus_synthetic.ncbi_tax_id The NCBI taxonomy ID of the host species from which the virus was isolated 10804 9606 em_virus_synthetic.organism The host organism from which the virus was isolated. Homo sapiens Gallus gallus em_virus_synthetic.strain The strain of the host organism from which the virus was obtained, if relevant. DH5a BMH 71-18 em_virus_synthetic.entity_assembly_id Pointer to attribute id in category em_entity_assembly. em_virus_synthetic.id PRIMARY KEY 0 em_vitrification Data items in the EM_VITRIFICATION category record details about the method and cryogen used in rapid freezing of the sample on the grid prior to its insertion in the electron microscope Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYL <PDBx:em_vitrificationCategory> <PDBx:em_vitrification id="1"> <PDBx:cryogen_name>ETHANE</PDBx:cryogen_name> <PDBx:details> SAMPLES WERE PREPARED AS THIN LAYERS OF VITREOUS ICE AND MAINTAINED AT NEAR LIQUID NITROGEN TEMPERATURE IN THE ELECTRON MICROSCOPE WITH A GATAN 626-0300 CRYOTRANSFER HOLDER.</PDBx:details> <PDBx:entry_id>1DYL</PDBx:entry_id> <PDBx:humidity>90</PDBx:humidity> <PDBx:instrument xsi:nil="true" /> <PDBx:method>PLUNGE VITRIFICATION</PDBx:method> <PDBx:sample_preparation_id>1</PDBx:sample_preparation_id> <PDBx:temp>95</PDBx:temp> <PDBx:time_resolved_state xsi:nil="true" /> </PDBx:em_vitrification> </PDBx:em_vitrificationCategory> 0 1 0 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 em_vitrificationCategory This property indicates that datablock has a category holder em_vitrificationCategory. em_vitrificationCategory This property indicates that em_vitrificationCategory. has a category em_vitrification. em_vitrificationItem Abstract datatype property for em_vitrification items. reference_to_em_vitrification cross-reference to em_vitrification. referenced_by_em_vitrification cross-reference from em_vitrification. em_vitrification.chamber_temperature The temperature (in kelvin) of the sample just prior to vitrification. 298 em_vitrification.citation_id This data item is a pointer to attribute id in category citation in the CITATION category. HELIUM NITROGEN PROPANE ETHANE ETHANE-PROPANE METHANE FREON 22 FREON 12 OTHER This is the name of the cryogen. em_vitrification.details Any additional details relating to vitrification. Vitrification carried out in argon atmosphere. em_vitrification.entry_id This data item is a pointer to attribute id in category entry in the ENTRY category. em_vitrification.humidity Relative humidity (%) of air surrounding the specimen just prior to vitrification. 90 CRYOSOL VITROJET EMS-002 RAPID IMMERSION FREEZER FEI VITROBOT MARK I FEI VITROBOT MARK II FEI VITROBOT MARK III FEI VITROBOT MARK IV GATAN CRYOPLUNGE 3 HOMEMADE PLUNGER LEICA PLUNGER LEICA EM GP LEICA EM CPC LEICA KF80 REICHERT-JUNG PLUNGER SPOTITON ZEISS PLUNGE FREEZER CRYOBOX The type of instrument used in the vitrification process. em_vitrification.method The procedure for vitrification. plunge freezing em_vitrification.sample_preparation_id This data item is a pointer to attribute id in category em_sample_preparation in the EM_SAMPLE_PREPARATION category. em_vitrification.temp The vitrification temperature (in kelvin), e.g., temperature of the plunge instrument cryogen bath. 90 em_vitrification.time_resolved_state The length of time after an event effecting the sample that vitrification was induced and a description of the event. plunge 30 msec after spraying with effector em_vitrification.id PRIMARY KEY em_vitrification.specimen_id This data item is a pointer to attribute id in category em_specimen 0 em_volume_selection Volume selection in image processing Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYL <PDBx:em_volume_selectionCategory> <PDBx:em_volume_selection id="1" image_processing_id="1"> <PDBx:details xsi:nil="true" /> <PDBx:method>INTERACTIVE</PDBx:method> <PDBx:num_volumes_extracted>5267</PDBx:num_volumes_extracted> </PDBx:em_volume_selection> </PDBx:em_volume_selectionCategory> 0 1 0 1 1 1 1 1 0 1 1 1 em_volume_selectionCategory This property indicates that datablock has a category holder em_volume_selectionCategory. em_volume_selectionCategory This property indicates that em_volume_selectionCategory. has a category em_volume_selection. em_volume_selectionItem Abstract datatype property for em_volume_selection items. reference_to_em_volume_selection cross-reference to em_volume_selection. referenced_by_em_volume_selection cross-reference from em_volume_selection. em_volume_selection.details Any additional details used for selecting volumes. negative monitor contrast facilitated volume picking em_volume_selection.method The method used for selecting volumes. volumes picked interactively em_volume_selection.num_tomograms The number of tomograms used in the extraction/selection 20 em_volume_selection.num_volumes_extracted The number of volumes selected from the projection set of images. 840 em_volume_selection.reference_model Description of reference model used for volume selection em_volume_selection.id PRIMARY KEY em_volume_selection.image_processing_id The value of attribute image_processing_id in category em_volume_selection points to the EM_IMAGE_PROCESSING category. 0 entity Data items in the ENTITY category record details (such as chemical composition, name and source) about the molecular entities that are present in the crystallographic structure. Items in the various ENTITY subcategories provide a full chemical description of these molecular entities. Entities are of three types: polymer, non-polymer and water. Note that the water category includes only water; ordered solvent such as sulfate ion or acetone would be described as individual non-polymer entities. The ENTITY category is specific to macromolecular CIF applications and replaces the function of the CHEMICAL category in the CIF core. It is important to remember that the ENTITY data are not the result of the crystallographic experiment; those results are represented by the ATOM_SITE data items. ENTITY data items describe the chemistry of the molecules under investigation and can most usefully be thought of as the ideal groups to which the structure is restrained or constrained during refinement. It is also important to remember that entities do not correspond directly to the enumeration of the contents of the asymmetric unit. Entities are described only once, even in those structures that contain multiple observations of an entity. The STRUCT_ASYM data items, which reference the entity list, describe and label the contents of the asymmetric unit. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:entityCategory> <PDBx:entity id="1"> <PDBx:details> The enzymatically competent form of HIV protease is a dimer. This entity corresponds to one monomer of an active dimer.</PDBx:details> <PDBx:formula_weight>10916</PDBx:formula_weight> <PDBx:type>polymer</PDBx:type> </PDBx:entity> <PDBx:entity id="2"> <PDBx:details xsi:nil="true" /> <PDBx:formula_weight>762</PDBx:formula_weight> <PDBx:type>non-polymer</PDBx:type> </PDBx:entity> <PDBx:entity id="3"> <PDBx:details xsi:nil="true" /> <PDBx:formula_weight>18</PDBx:formula_weight> <PDBx:type>water</PDBx:type> </PDBx:entity> </PDBx:entityCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 entityCategory This property indicates that datablock has a category holder entityCategory. entityCategory This property indicates that entityCategory. has a category entity. entityItem Abstract datatype property for entity items. reference_to_entity cross-reference to entity. referenced_by_entity cross-reference from entity. entity.details A description of special aspects of the entity. entity.formula_weight Formula mass in daltons of the entity. entity.pdbx_description A description of the entity. Corresponds to the compound name in the PDB format. DNA (5'-D(*GP*(CH3)CP*GP*(CH3)CP*GP*C)-3') PROFLAVINE PROTEIN (DEOXYRIBONUCLEASE I (E.C.3.1.21.1)) entity.pdbx_ec Enzyme Commission (EC) number(s) 2.7.7.7 entity.pdbx_entities_per_biological_unit Number of entity molecules in the biological assembly. 1 2 3 entity.pdbx_formula_weight_exptl Experimentally determined formula mass in daltons of the entity MASS SPEC Method used to determine attribute pdbx_formula_weight_exptl in category entity. MASS SPEC entity.pdbx_fragment Entity fragment description(s). KLENOW FRAGMENT REPLICASE OPERATOR HAIRPIN C-TERMINAL DOMAIN entity.pdbx_modification Description(s) of any chemical or post-translational modifications entity.pdbx_mutation Details about any entity mutation(s). Y31H DEL(298-323) entity.pdbx_number_of_molecules A place holder for the number of molecules of the entity in the entry. 1 2 3 entity.pdbx_parent_entity_id An identifier for the parent entity if this entity is part of a complex entity. For instance a chimeric entity may be decomposed into several independent chemical entities where each component entity was obtained from a different source. 1 2 3 entity.pdbx_target_id The value of attribute target_id in category entity points to a TARGETDB target idenitifier from which this entity was generated. nat man syn The method by which the sample for the entity was produced. Entities isolated directly from natural sources (tissues, soil samples etc.) are expected to have further information in the ENTITY_SRC_NAT category. Entities isolated from genetically manipulated sources are expected to have further information in the ENTITY_SRC_GEN category. polymer non-polymer macrolide water branched Defines the type of the entity. Polymer entities are expected to have corresponding ENTITY_POLY and associated entries. Non-polymer entities are expected to have corresponding CHEM_COMP and associated entries. Water entities are not expected to have corresponding entries in the ENTITY category. entity.id The value of attribute id in category entity must uniquely identify a record in the ENTITY list. Note that this item need not be a number; it can be any unique identifier. 0 entity_keywords Data items in the ENTITY_KEYWORDS category specify keywords relevant to the molecular entities. Note that this list of keywords is separate from the list that is used for the STRUCT_BIOL data items and is intended to provide only the information that one would know about the molecular entity *if one did not know its structure*. Hence polypeptides are simply polypeptides, not cytokines or beta-alpha-barrels, and polyribonucleic acids are simply poly-RNA, not transfer- RNA. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:entity_keywordsCategory> <PDBx:entity_keywords entity_id="2"> <PDBx:text>natural product, inhibitor, reduced peptide</PDBx:text> </PDBx:entity_keywords> </PDBx:entity_keywordsCategory> 0 1 0 1 0 1 0 1 0 1 1 entity_keywordsCategory This property indicates that datablock has a category holder entity_keywordsCategory. entity_keywordsCategory This property indicates that entity_keywordsCategory. has a category entity_keywords. entity_keywordsItem Abstract datatype property for entity_keywords items. reference_to_entity_keywords cross-reference to entity_keywords. referenced_by_entity_keywords cross-reference from entity_keywords. entity_keywords.pdbx_antibody_isotype PDB placeholder. entity_keywords.pdbx_ec Enzyme Commission (EC) number(s) 2.7.7.7 entity_keywords.pdbx_fragment Entity fragment description(s). KLENOW FRAGMENT REPLICASE OPERATOR HAIRPIN C-TERMINAL DOMAIN entity_keywords.pdbx_mutation Entity mutation description(s). Y31H DEL(298-323) entity_keywords.text Keywords describing this entity. polypeptide natural product polysaccharide entity_keywords.entity_id This data item is a pointer to attribute id in category entity in the ENTITY category. 0 entity_link Data items in the ENTITY_LINK category give details about the links between entities. 0 1 1 1 1 1 0 1 0 1 1 entity_linkCategory This property indicates that datablock has a category holder entity_linkCategory. entity_linkCategory This property indicates that entity_linkCategory. has a category entity_link. entity_linkItem Abstract datatype property for entity_link items. reference_to_entity_link cross-reference to entity_link. referenced_by_entity_link cross-reference from entity_link. entity_link.details A description of special aspects of a link between chemical components in the structure. entity_link.entity_id_1 The entity ID of the first of the two entities joined by the link. This data item is a pointer to attribute id in category entity in the ENTITY category. entity_link.entity_id_2 The entity ID of the second of the two entities joined by the link. This data item is a pointer to attribute id in category entity in the ENTITY category. entity_link.entity_seq_num_1 For a polymer entity, the sequence number in the first of the two entities containing the link. This data item is a pointer to attribute num in category entity_poly_seq in the ENTITY_POLY_SEQ category. entity_link.entity_seq_num_2 For a polymer entity, the sequence number in the second of the two entities containing the link. This data item is a pointer to attribute num in category entity_poly_seq in the ENTITY_POLY_SEQ category. entity_link.link_id This data item is a pointer to attribute id in category chem_link in the CHEM_LINK category. 0 entity_name_com Data items in the ENTITY_NAME_COM category record the common name or names associated with the entity. In some cases, the entity name may not be the same as the name of the biological structure. For example, haemoglobin alpha chain would be the entity common name, not haemoglobin. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:entity_name_comCategory> <PDBx:entity_name_com entity_id="1"> <PDBx:name>HIV-1 protease monomer</PDBx:name> </PDBx:entity_name_com> <PDBx:entity_name_com entity_id="1"> <PDBx:name>HIV-1 PR monomer</PDBx:name> </PDBx:entity_name_com> <PDBx:entity_name_com entity_id="2"> <PDBx:name>acetyl-pepstatin</PDBx:name> </PDBx:entity_name_com> <PDBx:entity_name_com entity_id="2"> <PDBx:name>acetyl-Ile-Val-Asp-Statine-Ala-Ile-Statine</PDBx:name> </PDBx:entity_name_com> <PDBx:entity_name_com entity_id="3"> <PDBx:name>water</PDBx:name> </PDBx:entity_name_com> </PDBx:entity_name_comCategory> 0 1 0 1 1 entity_name_comCategory This property indicates that datablock has a category holder entity_name_comCategory. entity_name_comCategory This property indicates that entity_name_comCategory. has a category entity_name_com. entity_name_comItem Abstract datatype property for entity_name_com items. reference_to_entity_name_com cross-reference to entity_name_com. referenced_by_entity_name_com cross-reference from entity_name_com. entity_name_com.name A common name for the entity. HIV protease monomer hemoglobin alpha chain 2-fluoro-1,4-dichloro benzene arbutin UNIPROT AUTHOR Provides the provenance of the name in the attribute name in category entity_name_com field entity_name_com.entity_id This data item is a pointer to attribute id in category entity in the ENTITY category. 0 entity_name_sys Data items in the ENTITY_NAME_SYS category record the systematic name or names associated with the entity and the system that was used to construct the systematic name. In some cases, the entity name may not be the same as the name of the biological structure. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:entity_name_sysCategory> <PDBx:entity_name_sys entity_id="1"> <PDBx:name>EC 3.4.23.16</PDBx:name> </PDBx:entity_name_sys> <PDBx:entity_name_sys entity_id="2"> <PDBx:name>acetyl-Ile-Val-Asp-Sta-Ala-Ile-Sta</PDBx:name> </PDBx:entity_name_sys> <PDBx:entity_name_sys entity_id="3"> <PDBx:name>water</PDBx:name> </PDBx:entity_name_sys> </PDBx:entity_name_sysCategory> 0 1 0 1 1 entity_name_sysCategory This property indicates that datablock has a category holder entity_name_sysCategory. entity_name_sysCategory This property indicates that entity_name_sysCategory. has a category entity_name_sys. entity_name_sysItem Abstract datatype property for entity_name_sys items. reference_to_entity_name_sys cross-reference to entity_name_sys. referenced_by_entity_name_sys cross-reference from entity_name_sys. entity_name_sys.name The systematic name for the entity. hydroquinone-beta-D-pyranoside EC 2.1.1.1 2-fluoro-1,4-dichlorobenzene entity_name_sys.system The system used to generate the systematic name of the entity. Chemical Abstracts conventions enzyme convention Sigma catalog entity_name_sys.entity_id This data item is a pointer to attribute id in category entity in the ENTITY category. 0 entity_poly Data items in the ENTITY_POLY category record details about the polymer, such as the type of the polymer, the number of monomers and whether it has nonstandard features. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:entity_polyCategory> <PDBx:entity_poly entity_id="1"> <PDBx:nstd_chirality>no</PDBx:nstd_chirality> <PDBx:nstd_linkage>no</PDBx:nstd_linkage> <PDBx:nstd_monomer>no</PDBx:nstd_monomer> <PDBx:type>polypeptide(L)</PDBx:type> <PDBx:type_details xsi:nil="true" /> </PDBx:entity_poly> </PDBx:entity_polyCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 entity_polyCategory This property indicates that datablock has a category holder entity_polyCategory. entity_polyCategory This property indicates that entity_polyCategory. has a category entity_poly. entity_polyItem Abstract datatype property for entity_poly items. reference_to_entity_poly cross-reference to entity_poly. referenced_by_entity_poly cross-reference from entity_poly. no n yes y A flag to indicate whether the polymer contains at least one monomer unit with chirality different from that specified in attribute type in category entity_poly. no n yes y A flag to indicate whether the polymer contains at least one monomer-to-monomer link different from that implied by attribute type in category entity_poly. no n yes y A flag to indicate whether the polymer contains at least one monomer that is not considered standard. entity_poly.number_of_monomers The number of monomers in the polymer. entity_poly.pdbx_C_terminal_seq_one_letter_code C-terminal cloning artifacts and/or HIS tag. HHHHHH entity_poly.pdbx_N_terminal_seq_one_letter_code N-terminal cloning artifacts and/or HIS tag. HHHHHH Y N A code to indicate that this sequence should be assigned a PDB sequence reference. Y Y N A flag to indicate that linking data is explicitly provided for this polymer in the PDBX_ENTITY_POLY_COMP_LINK_LIST category entity_poly.pdbx_seq_align_begin The sequence position in the database sequence at which the alignment with your sequence begins. 59 entity_poly.pdbx_seq_align_end The sequence position in the database sequence at which the alignment with your sequence ends. 685 entity_poly.pdbx_seq_db_id The identifier for this sequence in the sequence data base. P00730 EMBL GB PIR SWS UNP The name of the sequence data base containing a database entry for this sequence. Enter UNP for a Uniport entry Enter SWS for a Swiss-Prot entry Enter GB for a GenBank entry Enter EMBL for an European Molecular Biology Laboratory entry Enter PIR for a Protein Information Resource entry entity_poly.pdbx_seq_one_letter_code Sequence of protein or nucleic acid polymer in standard one-letter codes of amino acids or nucleotides. Non-standard amino acids/nucleotides are represented by their Chemical Component Dictionary (CCD) codes in parenthesis. Deoxynucleotides are represented by the specially-assigned 2-letter CCD codes in parenthesis, with 'D' prefix added to their ribonucleotide counterparts. For hybrid polymer, each residue is represented by the code of its individual type. A cyclic polymer is represented in linear sequence from the chosen start to end. A for Alanine or Adenosine-5'-monophosphate C for Cysteine or Cytidine-5'-monophosphate D for Aspartic acid E for Glutamic acid F for Phenylalanine G for Glycine or Guanosine-5'-monophosphate H for Histidine I for Isoleucine or Inosinic Acid L for Leucine K for Lysine M for Methionine N for Asparagine or Unknown ribonucleotide O for Pyrrolysine P for Proline Q for Glutamine R for Arginine S for Serine T for Threonine U for Selenocysteine or Uridine-5'-monophosphate V for Valine W for Tryptophan Y for Tyrosine (DA) for 2'-deoxyadenosine-5'-monophosphate (DC) for 2'-deoxycytidine-5'-monophosphate (DG) for 2'-deoxyguanosine-5'-monophosphate (DT) for Thymidine-5'-monophosphate (MSE) for Selenomethionine (SEP) for Phosphoserine (TPO) for Phosphothreonine (PTR) for Phosphotyrosine (PCA) for Pyroglutamic acid (UNK) for Unknown amino acid (ACE) for Acetylation cap (NH2) for Amidation cap (MSE)SHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGAAFNVEFD entity_poly.pdbx_seq_one_letter_code_can Canonical sequence of protein or nucleic acid polymer in standard one-letter codes of amino acids or nucleotides, corresponding to the sequence in attribute pdbx_seq_one_letter_code in category entity_poly. Non-standard amino acids/nucleotides are represented by the codes of their parents if parent is specified in attribute mon_nstd_parent_comp_id in category chem_comp, or by letter 'X' if parent is not specified. Deoxynucleotides are represented by their canonical one-letter codes of A, C, G, or T. For modifications with several parent amino acids, all corresponding parent amino acid codes will be listed (ex. chromophores). MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGAAFNVEFD entity_poly.pdbx_seq_one_letter_code_sample For cases in which the sample and model sequence differ this item contains the sample chemical sequence expressed as string of one-letter amino acid codes. Modified may be include as 'X' or with their 3-letter codes in parentheses. A for alanine or adenine B for ambiguous asparagine/aspartic-acid R for arginine N for asparagine D for aspartic-acid C for cysteine or cystine or cytosine Q for glutamine E for glutamic-acid Z for ambiguous glutamine/glutamic acid G for glycine or guanine H for histidine I for isoleucine L for leucine K for lysine M for methionine F for phenylalanine P for proline S for serine T for threonine or thymine W for tryptophan Y for tyrosine V for valine U for uracil O for water X for other entity_poly.pdbx_seq_three_letter_code Chemical sequence expressed as string of three-letter amino acid codes. alanine ALA arginine ARG asparagine ASN aspartic-acid ASP ambiguous asparagine/aspartic-acid ASX cysteine CYS glutamine GLN glutamic-acid GLU glycine GLY ambiguous glutamine/glutamic acid GLX histidine HIS isoleucine ILE leucine LEU lysine LYS methionine MET phenylalanine PHE proline PRO serine SER threonine THR tryptophan TRP tyrosine TYR valine VAL 1-methyladenosine 1MA 5-methycytosine 5MC 2(prime)-O-methycytodine OMC 1-methyguanosine 1MG N(2)-methyguanosine 2MG N(2)-dimethyguanosine M2G 7-methyguanosine 7MG 2(prime)-O-methyguanosine 0MG diydrouridine H2U ribosylthymidine 5MU pseudouridine PSU acetic acid ACE formic acid FOR water HOH other UNK depositor provided derived from coordinates Evidence for the assignment of the polymer sequence. entity_poly.pdbx_strand_id The PDB strand/chain id(s) corresponding to this polymer entity. A B A,B,C entity_poly.pdbx_target_identifier For Structural Genomics entries, the sequence's target identifier registered at the TargetTrack database. 356560 polypeptide(D) polypeptide(L) polydeoxyribonucleotide polyribonucleotide polydeoxyribonucleotide/polyribonucleotide hybrid cyclic-pseudo-peptide peptide nucleic acid other The type of the polymer. entity_poly.type_details A description of special aspects of the polymer type. monomer Ala 16 is a D-amino acid the oligomer contains alternating RNA and DNA units entity_poly.entity_id This data item is a pointer to attribute id in category entity in the ENTITY category. 0 entity_poly_seq Data items in the ENTITY_POLY_SEQ category specify the sequence of monomers in a polymer. Allowance is made for the possibility of microheterogeneity in a sample by allowing a given sequence number to be correlated with more than one monomer ID. The corresponding ATOM_SITE entries should reflect this heterogeneity. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:entity_poly_seqCategory> <PDBx:entity_poly_seq entity_id="1" mon_id="PRO" num="1"></PDBx:entity_poly_seq> <PDBx:entity_poly_seq entity_id="1" mon_id="GLN" num="2"></PDBx:entity_poly_seq> <PDBx:entity_poly_seq entity_id="1" mon_id="ILE" num="3"></PDBx:entity_poly_seq> <PDBx:entity_poly_seq entity_id="1" mon_id="THR" num="4"></PDBx:entity_poly_seq> <PDBx:entity_poly_seq entity_id="1" mon_id="LEU" num="5"></PDBx:entity_poly_seq> <PDBx:entity_poly_seq entity_id="1" mon_id="TRP" num="6"></PDBx:entity_poly_seq> <PDBx:entity_poly_seq entity_id="1" mon_id="GLN" num="7"></PDBx:entity_poly_seq> <PDBx:entity_poly_seq entity_id="1" mon_id="ARG" num="8"></PDBx:entity_poly_seq> <PDBx:entity_poly_seq entity_id="1" mon_id="PRO" num="9"></PDBx:entity_poly_seq> <PDBx:entity_poly_seq entity_id="1" mon_id="LEU" num="10"></PDBx:entity_poly_seq> <PDBx:entity_poly_seq entity_id="1" mon_id="VAL" num="11"></PDBx:entity_poly_seq> <PDBx:entity_poly_seq entity_id="1" mon_id="THR" num="12"></PDBx:entity_poly_seq> <PDBx:entity_poly_seq entity_id="1" mon_id="ILE" num="13"></PDBx:entity_poly_seq> <PDBx:entity_poly_seq entity_id="1" mon_id="LYS" num="14"></PDBx:entity_poly_seq> <PDBx:entity_poly_seq entity_id="1" mon_id="ILE" num="15"></PDBx:entity_poly_seq> <PDBx:entity_poly_seq entity_id="1" mon_id="GLY" num="16"></PDBx:entity_poly_seq> <PDBx:entity_poly_seq entity_id="1" mon_id="GLY" num="17"></PDBx:entity_poly_seq> <PDBx:entity_poly_seq entity_id="1" mon_id="GLN" num="18"></PDBx:entity_poly_seq> <PDBx:entity_poly_seq entity_id="1" mon_id="LEU" num="19"></PDBx:entity_poly_seq> <PDBx:entity_poly_seq entity_id="1" mon_id="LYS" num="20"></PDBx:entity_poly_seq> <PDBx:entity_poly_seq entity_id="1" mon_id="GLU" num="21"></PDBx:entity_poly_seq> <PDBx:entity_poly_seq entity_id="1" mon_id="ALA" num="22"></PDBx:entity_poly_seq> <PDBx:entity_poly_seq entity_id="1" mon_id="LEU" num="23"></PDBx:entity_poly_seq> <PDBx:entity_poly_seq entity_id="1" mon_id="LEU" num="24"></PDBx:entity_poly_seq> <PDBx:entity_poly_seq entity_id="1" mon_id="ASP" num="25"></PDBx:entity_poly_seq> </PDBx:entity_poly_seqCategory> 0 1 1 1 1 entity_poly_seqCategory This property indicates that datablock has a category holder entity_poly_seqCategory. entity_poly_seqCategory This property indicates that entity_poly_seqCategory. has a category entity_poly_seq. entity_poly_seqItem Abstract datatype property for entity_poly_seq items. reference_to_entity_poly_seq cross-reference to entity_poly_seq. referenced_by_entity_poly_seq cross-reference from entity_poly_seq. no n yes y A flag to indicate whether this monomer in the polymer is heterogeneous in sequence. entity_poly_seq.entity_id This data item is a pointer to attribute id in category entity in the ENTITY category. entity_poly_seq.mon_id This data item is a pointer to attribute id in category chem_comp in the CHEM_COMP category. entity_poly_seq.num The value of attribute num in category entity_poly_seq must uniquely and sequentially identify a record in the ENTITY_POLY_SEQ list. Note that this item must be a number and that the sequence numbers must progress in increasing numerical order. 0 entity_src_gen Data items in the ENTITY_SRC_GEN category record details of the source from which the entity was obtained in cases where the source was genetically manipulated. The following are treated separately: items pertaining to the tissue from which the gene was obtained, items pertaining to the host organism for gene expression and items pertaining to the actual producing organism (plasmid). Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:entity_src_genCategory> <PDBx:entity_src_gen entity_id="1" pdbx_src_id="1"> <PDBx:gene_src_common_name>HIV-1</PDBx:gene_src_common_name> <PDBx:gene_src_strain>NY-5</PDBx:gene_src_strain> <PDBx:host_org_common_name>bacteria</PDBx:host_org_common_name> <PDBx:host_org_genus>Escherichia</PDBx:host_org_genus> <PDBx:host_org_species>coli</PDBx:host_org_species> <PDBx:plasmid_name>pB322</PDBx:plasmid_name> </PDBx:entity_src_gen> </PDBx:entity_src_genCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 entity_src_genCategory This property indicates that datablock has a category holder entity_src_genCategory. entity_src_genCategory This property indicates that entity_src_genCategory. has a category entity_src_gen. entity_src_genItem Abstract datatype property for entity_src_gen items. reference_to_entity_src_gen cross-reference to entity_src_gen. referenced_by_entity_src_gen cross-reference from entity_src_gen. entity_src_gen.expression_system_id A unique identifier for the expression system. This should be extracted from a local list of expression systems. entity_src_gen.gene_src_common_name The common name of the natural organism from which the gene was obtained. man yeast bacteria entity_src_gen.gene_src_details A description of special aspects of the natural organism from which the gene was obtained. entity_src_gen.gene_src_dev_stage A string to indicate the life-cycle or cell development cycle in which the gene is expressed and the mature protein is active. entity_src_gen.gene_src_genus The genus of the natural organism from which the gene was obtained. Homo Saccharomyces Escherichia entity_src_gen.gene_src_species The species of the natural organism from which the gene was obtained. sapiens cerevisiae coli entity_src_gen.gene_src_strain The strain of the natural organism from which the gene was obtained, if relevant. DH5a BMH 71-18 entity_src_gen.gene_src_tissue The tissue of the natural organism from which the gene was obtained. heart liver eye lens entity_src_gen.gene_src_tissue_fraction The subcellular fraction of the tissue of the natural organism from which the gene was obtained. mitochondria nucleus membrane entity_src_gen.host_org_common_name The common name of the organism that served as host for the production of the entity. Where full details of the protein production are available it would be expected that this item be derived from attribute host_org_common_name in category entity_src_gen_express or via attribute host_org_tax_id in category entity_src_gen_express yeast bacteria entity_src_gen.host_org_details A description of special aspects of the organism that served as host for the production of the entity. Where full details of the protein production are available it would be expected that this item would derived from attribute host_org_details in category entity_src_gen_express entity_src_gen.host_org_genus The genus of the organism that served as host for the production of the entity. Saccharomyces Escherichia entity_src_gen.host_org_species The species of the organism that served as host for the production of the entity. cerevisiae coli entity_src_gen.host_org_strain The strain of the organism in which the entity was expressed. Where full details of the protein production are available it would be expected that this item be derived from attribute host_org_strain in category entity_src_gen_express or via attribute host_org_tax_id in category entity_src_gen_express DH5a BMH 71-18 sample model This data item identifies cases in which an alternative source modeled. entity_src_gen.pdbx_beg_seq_num The beginning polymer sequence position for the polymer section corresponding to this source. A reference to the sequence position in the entity_poly category. entity_src_gen.pdbx_description Information on the source which is not given elsewhere. entity_src_gen.pdbx_end_seq_num The ending polymer sequence position for the polymer section corresponding to this source. A reference to the sequence position in the entity_poly category. entity_src_gen.pdbx_gene_src_atcc American Type Culture Collection tissue culture number. 6051 entity_src_gen.pdbx_gene_src_cell Cell type. ENDOTHELIAL entity_src_gen.pdbx_gene_src_cell_line The specific line of cells. HELA CELLS entity_src_gen.pdbx_gene_src_cellular_location Identifies the location inside (or outside) the cell. CYTOPLASM NUCLEUS entity_src_gen.pdbx_gene_src_culture_collection Culture collection identifier. 6051 entity_src_gen.pdbx_gene_src_fragment A domain or fragment of the molecule. CYTOPLASM NUCLEUS entity_src_gen.pdbx_gene_src_gene Identifies the gene. entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id NCBI Taxonomy identifier for the gene source organism. Reference: Wheeler DL, Chappey C, Lash AE, Leipe DD, Madden TL, Schuler GD, Tatusova TA, Rapp BA (2000). Database resources of the National Center for Biotechnology Information. Nucleic Acids Res 2000 Jan 1;28(1):10-4 Benson DA, Karsch-Mizrachi I, Lipman DJ, Ostell J, Rapp BA, Wheeler DL (2000). GenBank. Nucleic Acids Res 2000 Jan 1;28(1):15-18. entity_src_gen.pdbx_gene_src_organ Organized group of tissues that carries on a specialized function. KIDNEY LIVER PANCREAS entity_src_gen.pdbx_gene_src_organelle Organized structure within cell. MITOCHONDRIA entity_src_gen.pdbx_gene_src_plasmid The source plasmid. entity_src_gen.pdbx_gene_src_plasmid_name The source plasmid. entity_src_gen.pdbx_gene_src_scientific_name Scientific name of the organism. ESCHERICHIA COLI HOMO SAPIENS SACCHAROMYCES CEREVISIAE entity_src_gen.pdbx_gene_src_variant Identifies the variant. DELTAH1DELTATRP entity_src_gen.pdbx_host_org_atcc Americal Tissue Culture Collection of the expression system. Where full details of the protein production are available it would be expected that this item would be derived from attribute host_org_culture_collection in category entity_src_gen_express entity_src_gen.pdbx_host_org_cell Cell type from which the gene is derived. Where entity.target_id is provided this should be derived from details of the target. ENDOTHELIAL entity_src_gen.pdbx_host_org_cell_line A specific line of cells used as the expression system. Where full details of the protein production are available it would be expected that this item would be derived from entity_src_gen_express.host_org_cell_line HELA entity_src_gen.pdbx_host_org_cellular_location Identifies the location inside (or outside) the cell which expressed the molecule. CYTOPLASM NUCLEUS entity_src_gen.pdbx_host_org_culture_collection Culture collection of the expression system. Where full details of the protein production are available it would be expected that this item would be derived somehwere, but exactly where is not clear. entity_src_gen.pdbx_host_org_gene Specific gene which expressed the molecule. HIV-1 POL GLNS7 U1A (2-98, Y31H, Q36R) entity_src_gen.pdbx_host_org_ncbi_taxonomy_id NCBI Taxonomy identifier for the expression system organism. Reference: Wheeler DL, Chappey C, Lash AE, Leipe DD, Madden TL, Schuler GD, Tatusova TA, Rapp BA (2000). Database resources of the National Center for Biotechnology Information. Nucleic Acids Res 2000 Jan 1;28(1):10-4 Benson DA, Karsch-Mizrachi I, Lipman DJ, Ostell J, Rapp BA, Wheeler DL (2000). GenBank. Nucleic Acids Res 2000 Jan 1;28(1):15-18. entity_src_gen.pdbx_host_org_organ Specific organ which expressed the molecule. KIDNEY entity_src_gen.pdbx_host_org_organelle Specific organelle which expressed the molecule. MITOCHONDRIA entity_src_gen.pdbx_host_org_scientific_name The scientific name of the organism that served as host for the production of the entity. Where full details of the protein production are available it would be expected that this item would be derived from attribute host_org_scientific_name in category entity_src_gen_express or via attribute host_org_tax_id in category entity_src_gen_express ESCHERICHIA COLI SACCHAROMYCES CEREVISIAE entity_src_gen.pdbx_host_org_strain The strain of the organism in which the entity was expressed. AR120 entity_src_gen.pdbx_host_org_tissue The specific tissue which expressed the molecule. Where full details of the protein production are available it would be expected that this item would be derived from attribute host_org_tissue in category entity_src_gen_express heart liver eye lens entity_src_gen.pdbx_host_org_tissue_fraction The fraction of the tissue which expressed the molecule. mitochondria nucleus membrane entity_src_gen.pdbx_host_org_variant Variant of the organism used as the expression system. Where full details of the protein production are available it would be expected that this item be derived from entity_src_gen_express.host_org_variant or via attribute host_org_tax_id in category entity_src_gen_express TRP-LAC LAMBDA DE3 entity_src_gen.pdbx_host_org_vector Identifies the vector used. Where full details of the protein production are available it would be expected that this item would be derived from attribute vector_name in category entity_src_gen_clone. PBIT36 PET15B PUC18 entity_src_gen.pdbx_host_org_vector_type Identifies the type of vector used (plasmid, virus, or cosmid). Where full details of the protein production are available it would be expected that this item would be derived from attribute vector_type in category entity_src_gen_express. COSMID PLASMID N-terminal tag C-terminal tag Biological sequence Linker This data item povides additional information about the sequence type. entity_src_gen.plasmid_details A description of special aspects of the plasmid that produced the entity in the host organism. Where full details of the protein production are available it would be expected that this item would be derived from attribute details in category pdbx_construct of the construct pointed to from attribute plasmid_id in category entity_src_gen_express. entity_src_gen.plasmid_name The name of the plasmid that produced the entity in the host organism. Where full details of the protein production are available it would be expected that this item would be derived from attribute name in category pdbx_construct of the construct pointed to from attribute plasmid_id in category entity_src_gen_express. pET3C pT123sab entity_src_gen.start_construct_id A pointer to attribute id in category pdbx_construct in the PDBX_CONSTRUCT category. The indentified sequence is the initial construct. entity_src_gen.entity_id This data item is a pointer to attribute id in category entity in the ENTITY category. entity_src_gen.pdbx_src_id This data item is an ordinal identifier for entity_src_gen data records. 0 entity_src_nat Data items in the ENTITY_SRC_NAT category record details of the source from which the entity was obtained in cases where the entity was isolated directly from a natural tissue. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:entity_src_natCategory> <PDBx:entity_src_nat entity_id="2" pdbx_src_id="1"> <PDBx:common_name>bacteria</PDBx:common_name> <PDBx:details> Acetyl-pepstatin was isolated by Dr. K. Oda, Osaka Prefecture University, and provided to us by Dr. Ben Dunn, University of Florida, and Dr. J. Kay, University of Wales.</PDBx:details> <PDBx:genus>Actinomycetes</PDBx:genus> </PDBx:entity_src_nat> </PDBx:entity_src_natCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 entity_src_natCategory This property indicates that datablock has a category holder entity_src_natCategory. entity_src_natCategory This property indicates that entity_src_natCategory. has a category entity_src_nat. entity_src_natItem Abstract datatype property for entity_src_nat items. reference_to_entity_src_nat cross-reference to entity_src_nat. referenced_by_entity_src_nat cross-reference from entity_src_nat. entity_src_nat.common_name The common name of the organism from which the entity was isolated. man yeast bacteria entity_src_nat.details A description of special aspects of the organism from which the entity was isolated. entity_src_nat.genus The genus of the organism from which the entity was isolated. Homo Saccharomyces Escherichia sample model This data item identifies cases in which an alternative source modeled. entity_src_nat.pdbx_atcc Americal Tissue Culture Collection number. 6051 entity_src_nat.pdbx_beg_seq_num The beginning polymer sequence position for the polymer section corresponding to this source. A reference to the sequence position in the entity_poly category. entity_src_nat.pdbx_cell A particular cell type. BHK-21 entity_src_nat.pdbx_cell_line The specific line of cells. HELA entity_src_nat.pdbx_cellular_location Identifies the location inside (or outside) the cell. entity_src_nat.pdbx_culture_collection Culture Collection identifier. 6051 entity_src_nat.pdbx_end_seq_num The ending polymer sequence position for the polymer section corresponding to this source. A reference to the sequence position in the entity_poly category. entity_src_nat.pdbx_fragment A domain or fragment of the molecule. entity_src_nat.pdbx_ncbi_taxonomy_id NCBI Taxonomy identifier for the source organism. Reference: Wheeler DL, Chappey C, Lash AE, Leipe DD, Madden TL, Schuler GD, Tatusova TA, Rapp BA (2000). Database resources of the National Center for Biotechnology Information. Nucleic Acids Res 2000 Jan 1;28(1):10-4 Benson DA, Karsch-Mizrachi I, Lipman DJ, Ostell J, Rapp BA, Wheeler DL (2000). GenBank. Nucleic Acids Res 2000 Jan 1;28(1):15-18. entity_src_nat.pdbx_organ Organized group of tissues that carries on a specialized function. KIDNEY entity_src_nat.pdbx_organelle Organized structure within cell. MITOCHONDRIA entity_src_nat.pdbx_organism_scientific Scientific name of the organism of the natural source. BOS TAURUS SUS SCROFA ASPERGILLUS ORYZAE entity_src_nat.pdbx_plasmid_details Details about the plasmid. PLC28 DERIVATIVE entity_src_nat.pdbx_plasmid_name The plasmid containing the gene. pB322 entity_src_nat.pdbx_secretion Identifies the secretion from which the molecule was isolated. saliva urine venom entity_src_nat.pdbx_variant Identifies the variant. entity_src_nat.species The species of the organism from which the entity was isolated. sapiens cerevisiae coli entity_src_nat.strain The strain of the organism from which the entity was isolated. DH5a BMH 71-18 entity_src_nat.tissue The tissue of the organism from which the entity was isolated. heart liver eye lens entity_src_nat.tissue_fraction The subcellular fraction of the tissue of the organism from which the entity was isolated. mitochondria nucleus membrane entity_src_nat.entity_id This data item is a pointer to attribute id in category entity in the ENTITY category. entity_src_nat.pdbx_src_id This data item is an ordinal identifier for entity_src_nat data records. 0 entry There is only one item in the ENTRY category, attribute id in category entry. This data item gives a name to this entry and is indirectly a key to the categories (such as CELL, GEOM, EXPTL) that describe information pertinent to the entire data block. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:entryCategory> <PDBx:entry id="5HVP"></PDBx:entry> </PDBx:entryCategory> Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. <PDBx:entryCategory> <PDBx:entry id="TOZ"></PDBx:entry> </PDBx:entryCategory> 0 1 1 entryCategory This property indicates that datablock has a category holder entryCategory. entryCategory This property indicates that entryCategory. has a category entry. entryItem Abstract datatype property for entry items. reference_to_entry cross-reference to entry. referenced_by_entry cross-reference from entry. entry.pdbx_DOI Document Object Identifier (DOI) for this entry registered with http://crossref.org. entry.id The value of attribute id in category entry identifies the data block. Note that this item need not be a number; it can be any unique identifier. 0 entry_link Data items in the ENTRY_LINK category record the relationships between the current data block identified by attribute id in category entry and other data blocks within the current file which may be referenced in the current data block. Example 1 - example file for the one-dimensional incommensurately modulated structure of K~2~SeO~4~. <PDBx:entry_linkCategory> <PDBx:entry_link entry_id="KSE_TEXT" id="KSE_COM"> <PDBx:details>experimental data common to ref./mod. structures</PDBx:details> </PDBx:entry_link> <PDBx:entry_link entry_id="KSE_TEXT" id="KSE_REF"> <PDBx:details>reference structure</PDBx:details> </PDBx:entry_link> <PDBx:entry_link entry_id="KSE_TEXT" id="KSE_MOD"> <PDBx:details>modulated structure</PDBx:details> </PDBx:entry_link> </PDBx:entry_linkCategory> 0 1 1 1 entry_linkCategory This property indicates that datablock has a category holder entry_linkCategory. entry_linkCategory This property indicates that entry_linkCategory. has a category entry_link. entry_linkItem Abstract datatype property for entry_link items. reference_to_entry_link cross-reference to entry_link. referenced_by_entry_link cross-reference from entry_link. entry_link.details A description of the relationship between the data blocks identified by _entry_link.id and _entry_link.entry_id. entry_link.entry_id This data item is a pointer to attribute id in category entry in the ENTRY category. entry_link.id The value of attribute id in category entry_link identifies a data block related to the current data block. 0 exptl Data items in the EXPTL category record details about the experimental work prior to the intensity measurements and details about the absorption-correction technique employed. Example 1 - based on laboratory records for Yb(S-C5H4N)2(THF)4. <PDBx:exptlCategory> <PDBx:exptl entry_id="datablock1" method="single-crystal x-ray diffraction"> <PDBx:absorpt_coefficient_mu>1.22</PDBx:absorpt_coefficient_mu> <PDBx:absorpt_correction_T_max>0.896</PDBx:absorpt_correction_T_max> <PDBx:absorpt_correction_T_min>0.802</PDBx:absorpt_correction_T_min> <PDBx:absorpt_correction_type>integration</PDBx:absorpt_correction_type> <PDBx:absorpt_process_details> Gaussian grid method from SHELX76 Sheldrick, G. M., &quot;SHELX-76: structure determination and refinement program&quot;, Cambridge University, UK, 1976</PDBx:absorpt_process_details> <PDBx:crystals_number>1</PDBx:crystals_number> <PDBx:details> Enraf-Nonius LT2 liquid nitrogen variable-temperature device used</PDBx:details> <PDBx:method_details> graphite monochromatized Cu K(alpha) fixed tube and Enraf-Nonius CAD4 diffractometer used</PDBx:method_details> </PDBx:exptl> </PDBx:exptlCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 exptlCategory This property indicates that datablock has a category holder exptlCategory. exptlCategory This property indicates that exptlCategory. has a category exptl. exptlItem Abstract datatype property for exptl items. reference_to_exptl cross-reference to exptl. referenced_by_exptl cross-reference from exptl. exptl.absorpt_coefficient_mu The absorption coefficient mu in reciprocal millimetres calculated from the atomic content of the cell, the density and the radiation wavelength. exptl.absorpt_correction_T_max The maximum transmission factor for the crystal and radiation. The maximum and minimum transmission factors are also referred to as the absorption correction A or 1/A*. exptl.absorpt_correction_T_min The minimum transmission factor for the crystal and radiation. The maximum and minimum transmission factors are also referred to as the absorption correction A or 1/A*. analytical cylinder empirical gaussian integration multi-scan none numerical psi-scan refdelf sphere The absorption correction type and method. The value 'empirical' should NOT be used unless more detailed information is not available. exptl.absorpt_process_details Description of the absorption process applied to the intensities. A literature reference should be supplied for psi-scan techniques. Tompa analytical exptl.crystals_number The total number of crystals used in the measurement of intensities. exptl.details Any special information about the experimental work prior to the intensity measurement. See also attribute preparation in category exptl_crystal. exptl.method_details A description of special aspects of the experimental method. 29 structures minimized average structure exptl.entry_id This data item is a pointer to attribute id in category entry in the ENTRY category. X-RAY DIFFRACTION NEUTRON DIFFRACTION FIBER DIFFRACTION ELECTRON CRYSTALLOGRAPHY ELECTRON MICROSCOPY SOLUTION NMR SOLID-STATE NMR SOLUTION SCATTERING POWDER DIFFRACTION INFRARED SPECTROSCOPY EPR FLUORESCENCE TRANSFER THEORETICAL MODEL The method used in the experiment. X-RAY DIFFRACTION NEUTRON DIFFRACTION FIBER DIFFRACTION ELECTRON CRYSTALLOGRAPHY ELECTRON MICROSCOPY SOLUTION NMR SOLID-STATE NMR SOLUTION SCATTERING POWDER DIFFRACTION 0 exptl_crystal Data items in the EXPTL_CRYSTAL category record the results of experimental measurements on the crystal or crystals used, such as shape, size or density. Example 1 - based on laboratory records for Yb(S-C5H4N)2(THF)4. <PDBx:exptl_crystalCategory> <PDBx:exptl_crystal id="xst2l"> <PDBx:F_000>202</PDBx:F_000> <PDBx:colour>pale yellow</PDBx:colour> <PDBx:density_Matthews>1.01</PDBx:density_Matthews> <PDBx:density_diffrn>1.113</PDBx:density_diffrn> <PDBx:density_meas>1.11</PDBx:density_meas> <PDBx:density_meas_temp>294.5</PDBx:density_meas_temp> <PDBx:density_method>neutral buoyancy</PDBx:density_method> <PDBx:density_percent_sol>0.15</PDBx:density_percent_sol> <PDBx:description>hexagonal rod, uncut</PDBx:description> <PDBx:preparation> hanging drop, crystal soaked in 10&#37; ethylene glycol for 10 h, then placed in nylon loop at data collection time</PDBx:preparation> <PDBx:size_max>0.30</PDBx:size_max> <PDBx:size_mid>0.20</PDBx:size_mid> <PDBx:size_min>0.05</PDBx:size_min> <PDBx:size_rad>0.025</PDBx:size_rad> </PDBx:exptl_crystal> </PDBx:exptl_crystalCategory> Example 2 - using separate items to define upper and lower limits for a value. <PDBx:exptl_crystalCategory> <PDBx:exptl_crystal id="xst2l"> <PDBx:density_meas_gt>2.5</PDBx:density_meas_gt> <PDBx:density_meas_lt>5.0</PDBx:density_meas_lt> </PDBx:exptl_crystal> </PDBx:exptl_crystalCategory> Example 3 - here the density was measured at some unspecified temperature below room temperature. <PDBx:exptl_crystalCategory> <PDBx:exptl_crystal id="xst2l"> <PDBx:density_meas_temp_lt>300</PDBx:density_meas_temp_lt> </PDBx:exptl_crystal> </PDBx:exptl_crystalCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 exptl_crystalCategory This property indicates that datablock has a category holder exptl_crystalCategory. exptl_crystalCategory This property indicates that exptl_crystalCategory. has a category exptl_crystal. exptl_crystalItem Abstract datatype property for exptl_crystal items. reference_to_exptl_crystal cross-reference to exptl_crystal. referenced_by_exptl_crystal cross-reference from exptl_crystal. exptl_crystal.F_000 The effective number of electrons in the crystal unit cell contributing to F(000). This may contain dispersion contributions and is calculated as F(000) = [ sum (f~r~^2^ + f~i~^2^) ]^1/2^ f~r~ = real part of the scattering factors at theta = 0 degree f~i~ = imaginary part of the scattering factors at theta = 0 degree the sum is taken over each atom in the unit cell exptl_crystal.colour The colour of the crystal. dark green metallic dull clear The enumeration list of standardized names developed for the International Centre for Diffraction Data. The colour of a crystal is given by the combination of attribute colour_modifier in category exptl_crystal with attribute colour_primary in category exptl_crystal, as in 'dark-green' or 'bluish-violet', if necessary combined with attribute colour_lustre in category exptl_crystal, as in 'metallic-green'. light dark whitish blackish grayish brownish reddish pinkish orangish yellowish greenish bluish The enumeration list of standardized names developed for the International Centre for Diffraction Data. The colour of a crystal is given by the combination of attribute colour_modifier in category exptl_crystal with attribute colour_primary in category exptl_crystal, as in 'dark-green' or 'bluish-violet', if necessary combined with attribute colour_lustre in category exptl_crystal, as in 'metallic-green'. colourless white black gray brown red pink orange yellow green blue violet The enumeration list of standardized names developed for the International Centre for Diffraction Data. The colour of a crystal is given by the combination of attribute colour_modifier in category exptl_crystal with attribute colour_primary in category exptl_crystal, as in 'dark-green' or 'bluish-violet', if necessary combined with attribute colour_lustre in category exptl_crystal, as in 'metallic-green'. exptl_crystal.density_Matthews The density of the crystal, expressed as the ratio of the volume of the asymmetric unit to the molecular mass of a monomer of the structure, in units of angstroms^3^ per dalton. Ref: Matthews, B. W. (1968). J. Mol. Biol. 33, 491-497. exptl_crystal.density_diffrn Density values calculated from the crystal cell and contents. The units are megagrams per cubic metre (grams per cubic centimetre). exptl_crystal.density_meas Density values measured using standard chemical and physical methods. The units are megagrams per cubic metre (grams per cubic centimetre). exptl_crystal.density_meas_esd The estimated standard deviation of attribute density_meas in category exptl_crystal. exptl_crystal.density_meas_gt The value above which the density measured using standard chemical and physical methods lies. The units are megagrams per cubic metre (grams per cubic centimetre). _exptl_crystal.density_meas_gt and _exptl_crystal.density_meas_lt should not be used to report new experimental work, for which attribute density_meas in category exptl_crystal should be used. These items are intended for use in reporting information in existing databases and archives which would be misleading if reported under attribute density_meas in category exptl_crystal. lower limit for the density (only the range within which the density lies was given in the original paper) 2.5 exptl_crystal.density_meas_lt The value below which the density measured using standard chemical and physical methods lies. The units are megagrams per cubic metre (grams per cubic centimetre). _exptl_crystal.density_meas_gt and _exptl_crystal.density_meas_lt should not be used to report new experimental work, for which attribute density_meas in category exptl_crystal should be used. These items are intended for use in reporting information in existing databases and archives which would be misleading if reported under attribute density_meas in category exptl_crystal. specimen floats in water 1.0 upper limit for the density (only the range within which the density lies was given in the original paper) 5.0 exptl_crystal.density_meas_temp Temperature in kelvins at which attribute density_meas in category exptl_crystal was determined. exptl_crystal.density_meas_temp_esd The estimated standard deviation of attribute density_meas_temp in category exptl_crystal. exptl_crystal.density_meas_temp_gt Temperature in kelvins above which attribute density_meas in category exptl_crystal was determined. attribute density_meas_temp_gt in category exptl_crystal and attribute density_meas_temp_lt in category exptl_crystal should not be used for reporting new work, for which the correct temperature of measurement should be given. These items are intended for use in reporting information stored in databases or archives which would be misleading if reported under attribute density_meas_temp in category exptl_crystal. exptl_crystal.density_meas_temp_lt Temperature in kelvins below which attribute density_meas in category exptl_crystal was determined. attribute density_meas_temp_gt in category exptl_crystal and attribute density_meas_temp_lt in category exptl_crystal should not be used for reporting new work, for which the correct temperature of measurement should be given. These items are intended for use in reporting information stored in databases or archives which would be misleading if reported under attribute density_meas_temp in category exptl_crystal. The density was measured at some unspecified temperature below room temperature. 300 exptl_crystal.density_method The method used to measure attribute density_meas in category exptl_crystal. exptl_crystal.density_percent_sol Density value P calculated from the crystal cell and contents, expressed as per cent solvent. P = 1 - (1.23 N MMass) / V N = the number of molecules in the unit cell MMass = the molecular mass of each molecule (gm/mole) V = the volume of the unit cell (A^3^) 1.23 = a conversion factor evaluated as: (0.74 cm^3^/g) (10^24^ A^3^/cm^3^) -------------------------------------- (6.02*10^23^) molecules/mole where 0.74 is an assumed value for the partial specific volume of the molecule exptl_crystal.description A description of the quality and habit of the crystal. The crystal dimensions should not normally be reported here; use instead the specific items in the EXPTL_CRYSTAL category relating to size for the gross dimensions of the crystal and data items in the EXPTL_CRYSTAL_FACE category to describe the relationship between individual faces. exptl_crystal.pdbx_crystal_diffrn_lifetime The measured diffraction limit for this crystal. exptl_crystal.pdbx_crystal_diffrn_limit The measured diffraction limit for this crystal. exptl_crystal.pdbx_crystal_direction_1 The crystal size along the first measured direction in millimeters. exptl_crystal.pdbx_crystal_direction_2 The crystal size along the second measured direction in millimeters. exptl_crystal.pdbx_crystal_direction_3 The crystal size along the third measured direction in millimeters. Y N A code to indicate that a crystal image is available for this crystal. exptl_crystal.pdbx_crystal_image_format The image format for the file containing the image of crystal specified as an RFC2045/RFC2046 mime type. jpeg gif tiff exptl_crystal.pdbx_crystal_image_url The URL for an a file containing the image of crystal. exptl_crystal.pdbx_mosaic_block_size Isotropic and resolution-independent term representing the average size of mosaic domains in the crystal specified in Angstroms. Larger size indicates better ordered crystals. exptl_crystal.pdbx_mosaic_block_size_esd The uncertainty in the mosaic block size estimate for the crystal. exptl_crystal.pdbx_mosaic_method How parameters derived from the spot shape (such as mosaic block size and rotation, beam divergence, and crossfire) and their errors were estimated. See the related items section. This can be a written description or a citation to a specific software package that determined these parameters. Note, these parameters are considered derived terms from the data, as opposed to measured terms from the instrument (such as diffrn_radiation.div_x_source, a term similar to pdbx_crystal_alignment.crossfire_x). exptl_crystal.pdbx_mosaicity Isotropic approximation of the distribution of mis-orientation angles specified in degrees of all the mosaic domain blocks in the crystal, represented as a standard deviation. Here, a mosaic block is a set of contiguous unit cells assumed to be perfectly aligned. Lower mosaicity indicates better ordered crystals. See for example: Nave, C. (1998). Acta Cryst. D54, 848-853. Note that many software packages estimate the mosaic rotation distribution differently and may combine several physical properties of the experiment into a single mosaic term. This term will help fit the modeled spots to the observed spots without necessarily being directly related to the physics of the crystal itself. exptl_crystal.pdbx_mosaicity_esd The uncertainty in the mosaicity estimate for the crystal. Y N A code to indicate that an x-ray image is available for this crystal. exptl_crystal.pdbx_x-ray_image_type A description of the type of x-ray image for this crystal. exptl_crystal.preparation Details of crystal growth and preparation of the crystal (e.g. mounting) prior to the intensity measurements. mounted in an argon-filled quartz capillary exptl_crystal.size_max The maximum dimension of the crystal. This item may appear in a list with attribute id in category exptl_crystal if multiple crystals are used in the experiment. exptl_crystal.size_mid The medial dimension of the crystal. This item may appear in a list with attribute id in category exptl_crystal if multiple crystals are used in the experiment. exptl_crystal.size_min The minimum dimension of the crystal. This item may appear in a list with attribute id in category exptl_crystal if multiple crystals are used in the experiment. exptl_crystal.size_rad The radius of the crystal, if the crystal is a sphere or a cylinder. This item may appear in a list with attribute id in category exptl_crystal if multiple crystals are used in the experiment. exptl_crystal.id The value of attribute id in category exptl_crystal must uniquely identify a record in the EXPTL_CRYSTAL list. Note that this item need not be a number; it can be any unique identifier. 0 exptl_crystal_face Data items in the EXPTL_CRYSTAL_FACE category record details of the crystal faces. Example 1 - based on laboratory records for Yb(S-C5H4N)2(THF)4 for the 100 face of crystal xstl1. <PDBx:exptl_crystal_faceCategory> <PDBx:exptl_crystal_face crystal_id="xstl1" index_h="1" index_k="0" index_l="0"> <PDBx:diffr_chi>42.56</PDBx:diffr_chi> <PDBx:diffr_kappa>30.23</PDBx:diffr_kappa> <PDBx:diffr_phi>-125.56</PDBx:diffr_phi> <PDBx:diffr_psi>-0.34</PDBx:diffr_psi> <PDBx:perp_dist>0.025</PDBx:perp_dist> </PDBx:exptl_crystal_face> </PDBx:exptl_crystal_faceCategory> 0 1 0 1 0 1 0 1 0 1 1 1 1 1 exptl_crystal_faceCategory This property indicates that datablock has a category holder exptl_crystal_faceCategory. exptl_crystal_faceCategory This property indicates that exptl_crystal_faceCategory. has a category exptl_crystal_face. exptl_crystal_faceItem Abstract datatype property for exptl_crystal_face items. reference_to_exptl_crystal_face cross-reference to exptl_crystal_face. referenced_by_exptl_crystal_face cross-reference from exptl_crystal_face. exptl_crystal_face.diffr_chi The chi diffractometer setting angle in degrees for a specific crystal face associated with attribute perp_dist in category exptl_crystal_face. exptl_crystal_face.diffr_kappa The kappa diffractometer setting angle in degrees for a specific crystal face associated with attribute perp_dist in category exptl_crystal_face. exptl_crystal_face.diffr_phi The phi diffractometer setting angle in degrees for a specific crystal face associated with attribute perp_dist in category exptl_crystal_face. exptl_crystal_face.diffr_psi The psi diffractometer setting angle in degrees for a specific crystal face associated with attribute perp_dist in category exptl_crystal_face. exptl_crystal_face.perp_dist The perpendicular distance in millimetres from the face to the centre of rotation of the crystal. exptl_crystal_face.crystal_id This data item is a pointer to attribute id in category exptl_crystal in the EXPTL_CRYSTAL category. exptl_crystal_face.index_h Miller index h of the crystal face associated with the value attribute perp_dist in category exptl_crystal_face. exptl_crystal_face.index_k Miller index k of the crystal face associated with the value attribute perp_dist in category exptl_crystal_face. exptl_crystal_face.index_l Miller index l of the crystal face associated with the value attribute perp_dist in category exptl_crystal_face. 0 exptl_crystal_grow Data items in the EXPTL_CRYSTAL_GROW category record details about the conditions and methods used to grow the crystal. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:exptl_crystal_growCategory> <PDBx:exptl_crystal_grow crystal_id="1"> <PDBx:apparatus>Linbro plates</PDBx:apparatus> <PDBx:atmosphere>room air</PDBx:atmosphere> <PDBx:method>VAPOR DIFFUSION, HANGING DROP</PDBx:method> <PDBx:pH>4.7</PDBx:pH> <PDBx:temp>291</PDBx:temp> <PDBx:time>approximately 2 days</PDBx:time> </PDBx:exptl_crystal_grow> </PDBx:exptl_crystal_growCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 exptl_crystal_growCategory This property indicates that datablock has a category holder exptl_crystal_growCategory. exptl_crystal_growCategory This property indicates that exptl_crystal_growCategory. has a category exptl_crystal_grow. exptl_crystal_growItem Abstract datatype property for exptl_crystal_grow items. reference_to_exptl_crystal_grow cross-reference to exptl_crystal_grow. referenced_by_exptl_crystal_grow cross-reference from exptl_crystal_grow. exptl_crystal_grow.apparatus The physical apparatus in which the crystal was grown. Linbro plate sandwich box ACA plates exptl_crystal_grow.atmosphere The nature of the gas or gas mixture in which the crystal was grown. room air nitrogen argon exptl_crystal_grow.details A description of special aspects of the crystal growth. Solution 2 was prepared as a well solution and mixed. A droplet containing 2 \ml of solution 1 was delivered onto a cover slip; 2 \ml of solution 2 was added to the droplet without mixing. Crystal plates were originally stored at room temperature for 1 week but no nucleation occurred. They were then transferred to 4 degrees C, at which temperature well formed single crystals grew in 2 days. The dependence on pH for successful crystal growth is very sharp. At pH 7.4 only showers of tiny crystals grew, at pH 7.5 well formed single crystals grew, at pH 7.6 no crystallization occurred at all. exptl_crystal_grow.method The method used to grow the crystals. MICROBATCH VAPOR DIFFUSION, HANGING DROP exptl_crystal_grow.method_ref A literature reference that describes the method used to grow the crystals. McPherson et al., 1988 exptl_crystal_grow.pH The pH at which the crystal was grown. If more than one pH was employed during the crystallization process, the final pH should be noted here and the protocol involving multiple pH values should be described in attribute details in category exptl_crystal_grow. 7.4 7.6 4.3 exptl_crystal_grow.pdbx_details Text description of crystal growth procedure. PEG 4000, potassium phosphate, magnesium chloride, cacodylate exptl_crystal_grow.pdbx_pH_range The range of pH values at which the crystal was grown. Used when a point estimate of pH is not appropriate. 5.6 - 6.4 exptl_crystal_grow.pressure The ambient pressure in kilopascals at which the crystal was grown. exptl_crystal_grow.pressure_esd The standard uncertainty (estimated standard deviation) of attribute pressure in category exptl_crystal_grow. exptl_crystal_grow.seeding A description of the protocol used for seeding the crystal growth. macroseeding Microcrystals were introduced from a previous crystal growth experiment by transfer with a human hair. exptl_crystal_grow.seeding_ref A literature reference that describes the protocol used to seed the crystal. Stura et al., 1989 exptl_crystal_grow.temp The temperature in kelvins at which the crystal was grown. If more than one temperature was employed during the crystallization process, the final temperature should be noted here and the protocol involving multiple temperatures should be described in attribute details in category exptl_crystal_grow. exptl_crystal_grow.temp_details A description of special aspects of temperature control during crystal growth. exptl_crystal_grow.temp_esd The standard uncertainty (estimated standard deviation) of attribute temp in category exptl_crystal_grow. exptl_crystal_grow.time The approximate time that the crystal took to grow to the size used for data collection. overnight 2-4 days 6 months exptl_crystal_grow.crystal_id This data item is a pointer to attribute id in category exptl_crystal in the EXPTL_CRYSTAL category. 0 exptl_crystal_grow_comp Data items in the EXPTL_CRYSTAL_GROW_COMP category record details about the components of the solutions that were 'mixed' (by whatever means) to produce the crystal. In general, solution 1 is the solution that contains the molecule to be crystallized and solution 2 is the solution that contains the precipitant. However, the number of solutions required to describe the crystallization protocol is not limited to 2. Details of the crystallization protocol should be given in attribute details in category exptl_crystal_grow_comp using the solutions described in EXPTL_CRYSTAL_GROW_COMP. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:exptl_crystal_grow_compCategory> <PDBx:exptl_crystal_grow_comp crystal_id="1" id="1"> <PDBx:conc>6 mg/ml</PDBx:conc> <PDBx:details> The protein solution was in a buffer containing 25 mM NaCl, 100 mM NaMES/ MES buffer, pH 7.5, 3 mM NaAzide</PDBx:details> <PDBx:name>HIV-1 protease</PDBx:name> <PDBx:sol_id>1</PDBx:sol_id> <PDBx:volume>0.002 ml</PDBx:volume> </PDBx:exptl_crystal_grow_comp> <PDBx:exptl_crystal_grow_comp crystal_id="1" id="2"> <PDBx:conc>4 M</PDBx:conc> <PDBx:details>in 3 mM NaAzide</PDBx:details> <PDBx:name>NaCl</PDBx:name> <PDBx:sol_id>2</PDBx:sol_id> <PDBx:volume>0.200 ml</PDBx:volume> </PDBx:exptl_crystal_grow_comp> <PDBx:exptl_crystal_grow_comp crystal_id="1" id="3"> <PDBx:conc>100 mM</PDBx:conc> <PDBx:details>in 3 mM NaAzide</PDBx:details> <PDBx:name>Acetic Acid</PDBx:name> <PDBx:sol_id>2</PDBx:sol_id> <PDBx:volume>0.047 ml</PDBx:volume> </PDBx:exptl_crystal_grow_comp> <PDBx:exptl_crystal_grow_comp crystal_id="1" id="4"> <PDBx:conc>100 mM</PDBx:conc> <PDBx:details> in 3 mM NaAzide. Buffer components were mixed to produce a pH of 4.7 according to a ratio calculated from the pKa. The actual pH of solution 2 was not measured.</PDBx:details> <PDBx:name>Na Acetate</PDBx:name> <PDBx:sol_id>2</PDBx:sol_id> <PDBx:volume>0.053 ml</PDBx:volume> </PDBx:exptl_crystal_grow_comp> <PDBx:exptl_crystal_grow_comp crystal_id="1" id="5"> <PDBx:conc>neat</PDBx:conc> <PDBx:details>in 3 mM NaAzide</PDBx:details> <PDBx:name>water</PDBx:name> <PDBx:sol_id>2</PDBx:sol_id> <PDBx:volume>0.700 ml</PDBx:volume> </PDBx:exptl_crystal_grow_comp> </PDBx:exptl_crystal_grow_compCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 exptl_crystal_grow_compCategory This property indicates that datablock has a category holder exptl_crystal_grow_compCategory. exptl_crystal_grow_compCategory This property indicates that exptl_crystal_grow_compCategory. has a category exptl_crystal_grow_comp. exptl_crystal_grow_compItem Abstract datatype property for exptl_crystal_grow_comp items. reference_to_exptl_crystal_grow_comp cross-reference to exptl_crystal_grow_comp. referenced_by_exptl_crystal_grow_comp cross-reference from exptl_crystal_grow_comp. exptl_crystal_grow_comp.conc The concentration of the solution component. 200 \ml 0.1 ml exptl_crystal_grow_comp.details A description of any special aspects of the solution component. When the solution component is the one that contains the macromolecule, this could be the specification of the buffer in which the macromolecule was stored. When the solution component is a buffer component, this could be the methods (or formula) used to achieve a desired pH. in 3 mM NaAzide The protein solution was in a buffer containing 25 mM NaCl, 100 mM NaMES/MES buffer, pH 7.5, 3 mM NaAzide in 3 mM NaAzide. Buffer components were mixed to produce a pH of 4.7 according to a ratio calculated from the pKa. The actual pH of solution 2 was not measured. exptl_crystal_grow_comp.name A common name for the component of the solution. protein in buffer acetic acid exptl_crystal_grow_comp.pdbx_bath The identification of the cystallization bath. exptl_crystal_grow_comp.pdbx_conc_final The concentration of this component in the final crystallization solution. This data item should include units of concentration. exptl_crystal_grow_comp.pdbx_salt The identification of the crystallization salt. exptl_crystal_grow_comp.pdbx_soak_salt The identification of the crystallization soaking salt. exptl_crystal_grow_comp.pdbx_soak_solv The identification of the crystallization soaking solvent exptl_crystal_grow_comp.pdbx_solv The identification of the crystallization solvent. exptl_crystal_grow_comp.sol_id An identifier for the solution to which the given solution component belongs. 1 well solution solution A exptl_crystal_grow_comp.volume The volume of the solution component. 200 \ml 0.1 ml exptl_crystal_grow_comp.crystal_id This data item is a pointer to attribute id in category exptl_crystal in the EXPTL_CRYSTAL category. exptl_crystal_grow_comp.id The value of attribute id in category exptl_crystal_grow_comp must uniquely identify each item in the EXPTL_CRYSTAL_GROW_COMP list. Note that this item need not be a number; it can be any unique identifier. 1 A protein in buffer 0 geom Data items in the GEOM and related (GEOM_ANGLE, GEOM_BOND, GEOM_CONTACT, GEOM_HBOND and GEOM_TORSION) categories record details about the molecular geometry as calculated from the contents of the ATOM, CELL and SYMMETRY data. Geometry data are therefore redundant, in that they can be calculated from other more fundamental quantities in the data block. However, they provide a check on the correctness of both sets of data and enable the most important geometric data to be identified for publication by setting the appropriate publication flag. 0 1 1 geomCategory This property indicates that datablock has a category holder geomCategory. geomCategory This property indicates that geomCategory. has a category geom. geomItem Abstract datatype property for geom items. reference_to_geom cross-reference to geom. referenced_by_geom cross-reference from geom. geom.details A description of geometry not covered by the existing data names in the GEOM categories, such as least-squares planes. geom.entry_id This data item is a pointer to attribute id in category entry in the ENTRY category. 0 geom_angle Data items in the GEOM_ANGLE category record details about the bond angles as calculated from the contents of the ATOM, CELL and SYMMETRY data. Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. <PDBx:geom_angleCategory> <PDBx:geom_angle atom_site_id_1="C2" atom_site_id_2="O1" atom_site_id_3="C5" site_symmetry_1="1_555" site_symmetry_2="1_555" site_symmetry_3="1_555"> <PDBx:publ_flag>yes</PDBx:publ_flag> <PDBx:value>111.6</PDBx:value> <PDBx:value_esd>0.2</PDBx:value_esd> </PDBx:geom_angle> <PDBx:geom_angle atom_site_id_1="O1" atom_site_id_2="C2" atom_site_id_3="C3" site_symmetry_1="1_555" site_symmetry_2="1_555" site_symmetry_3="1_555"> <PDBx:publ_flag>yes</PDBx:publ_flag> <PDBx:value>110.9</PDBx:value> <PDBx:value_esd>0.2</PDBx:value_esd> </PDBx:geom_angle> <PDBx:geom_angle atom_site_id_1="O1" atom_site_id_2="C2" atom_site_id_3="O21" site_symmetry_1="1_555" site_symmetry_2="1_555" site_symmetry_3="1_555"> <PDBx:publ_flag>yes</PDBx:publ_flag> <PDBx:value>122.2</PDBx:value> <PDBx:value_esd>0.3</PDBx:value_esd> </PDBx:geom_angle> <PDBx:geom_angle atom_site_id_1="C3" atom_site_id_2="C2" atom_site_id_3="O21" site_symmetry_1="1_555" site_symmetry_2="1_555" site_symmetry_3="1_555"> <PDBx:publ_flag>yes</PDBx:publ_flag> <PDBx:value>127.0</PDBx:value> <PDBx:value_esd>0.3</PDBx:value_esd> </PDBx:geom_angle> <PDBx:geom_angle atom_site_id_1="C2" atom_site_id_2="C3" atom_site_id_3="N4" site_symmetry_1="1_555" site_symmetry_2="1_555" site_symmetry_3="1_555"> <PDBx:publ_flag>yes</PDBx:publ_flag> <PDBx:value>101.3</PDBx:value> <PDBx:value_esd>0.2</PDBx:value_esd> </PDBx:geom_angle> <PDBx:geom_angle atom_site_id_1="C2" atom_site_id_2="C3" atom_site_id_3="C31" site_symmetry_1="1_555" site_symmetry_2="1_555" site_symmetry_3="1_555"> <PDBx:publ_flag>yes</PDBx:publ_flag> <PDBx:value>111.3</PDBx:value> <PDBx:value_esd>0.2</PDBx:value_esd> </PDBx:geom_angle> <PDBx:geom_angle atom_site_id_1="C2" atom_site_id_2="C3" atom_site_id_3="H3" site_symmetry_1="1_555" site_symmetry_2="1_555" site_symmetry_3="1_555"> <PDBx:publ_flag>no</PDBx:publ_flag> <PDBx:value>107</PDBx:value> <PDBx:value_esd>1</PDBx:value_esd> </PDBx:geom_angle> <PDBx:geom_angle atom_site_id_1="N4" atom_site_id_2="C3" atom_site_id_3="C31" site_symmetry_1="1_555" site_symmetry_2="1_555" site_symmetry_3="1_555"> <PDBx:publ_flag>yes</PDBx:publ_flag> <PDBx:value>116.7</PDBx:value> <PDBx:value_esd>0.2</PDBx:value_esd> </PDBx:geom_angle> </PDBx:geom_angleCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 1 1 1 geom_angleCategory This property indicates that datablock has a category holder geom_angleCategory. geom_angleCategory This property indicates that geom_angleCategory. has a category geom_angle. geom_angleItem Abstract datatype property for geom_angle items. reference_to_geom_angle cross-reference to geom_angle. referenced_by_geom_angle cross-reference from geom_angle. geom_angle.atom_site_auth_asym_id_1 An optional identifier of the first of the three atom sites that define the angle. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. geom_angle.atom_site_auth_asym_id_2 An optional identifier of the second of the three atom sites that define the angle. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. geom_angle.atom_site_auth_asym_id_3 An optional identifier of the third of the three atom sites that define the angle. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. geom_angle.atom_site_auth_atom_id_1 An optional identifier of the first of the three atom sites that define the angle. This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. geom_angle.atom_site_auth_atom_id_2 An optional identifier of the second of the three atom sites that define the angle. This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. geom_angle.atom_site_auth_atom_id_3 An optional identifier of the third of the three atom sites that define the angle. This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. geom_angle.atom_site_auth_comp_id_1 An optional identifier of the first of the three atom sites that define the angle. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. geom_angle.atom_site_auth_comp_id_2 An optional identifier of the second of the three atom sites that define the angle. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. geom_angle.atom_site_auth_comp_id_3 An optional identifier of the third of the three atom sites that define the angle. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. geom_angle.atom_site_auth_seq_id_1 An optional identifier of the first of the three atom sites that define the angle. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. geom_angle.atom_site_auth_seq_id_2 An optional identifier of the second of the three atom sites that define the angle. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. geom_angle.atom_site_auth_seq_id_3 An optional identifier of the third of the three atom sites that define the angle. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. geom_angle.atom_site_label_alt_id_1 An optional identifier of the first of the three atom sites that define the angle. This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. geom_angle.atom_site_label_alt_id_2 An optional identifier of the second of the three atom sites that define the angle. This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. geom_angle.atom_site_label_alt_id_3 An optional identifier of the third of the three atom sites that define the angle. This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. geom_angle.atom_site_label_asym_id_1 An optional identifier of the first of the three atom sites that define the angle. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. geom_angle.atom_site_label_asym_id_2 An optional identifier of the second of the three atom sites that define the angle. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. geom_angle.atom_site_label_asym_id_3 An optional identifier of the third of the three atom sites that define the angle. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. geom_angle.atom_site_label_atom_id_1 An optional identifier of the first of the three atom sites that define the angle. This data item is a pointer to attribute label_atom_id in category atom_site in the ATOM_SITE category. geom_angle.atom_site_label_atom_id_2 An optional identifier of the second of the three atom sites that define the angle. This data item is a pointer to attribute label_atom_id in category atom_site in the ATOM_SITE category. geom_angle.atom_site_label_atom_id_3 An optional identifier of the third of the three atom sites that define the angle. This data item is a pointer to attribute label_atom_id in category atom_site in the ATOM_SITE category. geom_angle.atom_site_label_comp_id_1 An optional identifier of the first of the three atom sites that define the angle. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. geom_angle.atom_site_label_comp_id_2 An optional identifier of the second of the three atom sites that define the angle. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. geom_angle.atom_site_label_comp_id_3 An optional identifier of the third of the three atom sites that define the angle. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. geom_angle.atom_site_label_seq_id_1 An optional identifier of the first of the three atom sites that define the angle. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. geom_angle.atom_site_label_seq_id_2 An optional identifier of the second of the three atom sites that define the angle. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. geom_angle.atom_site_label_seq_id_3 An optional identifier of the third of the three atom sites that define the angle. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. geom_angle.pdbx_PDB_model_num Pointer to attribute pdbx_PDB_model_num in category atom_site geom_angle.pdbx_atom_site_PDB_ins_code_1 Pointer to attribute pdbx_PDB_ins_code in category atom_site. geom_angle.pdbx_atom_site_PDB_ins_code_2 Pointer to attribute pdbx_PDB_ins_code in category atom_site. geom_angle.pdbx_atom_site_PDB_ins_code_3 Pointer to attribute pdbx_PDB_ins_code in category atom_site. no n yes y This code signals whether the angle is referred to in a publication or should be placed in a table of significant angles. geom_angle.value Angle in degrees defined by the three sites _geom_angle.atom_site_id_1, _geom_angle.atom_site_id_2 and attribute atom_site_id_3 in category geom_angle. geom_angle.value_esd The standard uncertainty (estimated standard deviation) of attribute value in category geom_angle. geom_angle.atom_site_id_1 The identifier of the first of the three atom sites that define the angle. This data item is a pointer to attribute id in category atom_site in the ATOM_SITE category. geom_angle.atom_site_id_2 The identifier of the second of the three atom sites that define the angle. The second atom is taken to be the apex of the angle. This data item is a pointer to attribute id in category atom_site in the ATOM_SITE category. geom_angle.atom_site_id_3 The identifier of the third of the three atom sites that define the angle. This data item is a pointer to attribute id in category atom_site in the ATOM_SITE category. geom_angle.site_symmetry_1 The symmetry code of the first of the three atom sites that define the angle. 4th symmetry operation applied 4 7th symm. posn.; +a on x; -b on y 7_645 geom_angle.site_symmetry_2 The symmetry code of the second of the three atom sites that define the angle. 4th symmetry operation applied 4 7th symm. posn.; +a on x; -b on y 7_645 geom_angle.site_symmetry_3 The symmetry code of the third of the three atom sites that define the angle. 4th symmetry operation applied 4 7th symm. posn.; +a on x; -b on y 7_645 0 geom_bond Data items in the GEOM_BOND category record details about the bond lengths as calculated from the contents of the ATOM, CELL and SYMMETRY data. Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. <PDBx:geom_bondCategory> <PDBx:geom_bond atom_site_id_1="O1" atom_site_id_2="C2" site_symmetry_1="1_555" site_symmetry_2="1_555"> <PDBx:dist>1.342</PDBx:dist> <PDBx:dist_esd>0.004</PDBx:dist_esd> <PDBx:publ_flag>yes</PDBx:publ_flag> </PDBx:geom_bond> <PDBx:geom_bond atom_site_id_1="O1" atom_site_id_2="C5" site_symmetry_1="1_555" site_symmetry_2="1_555"> <PDBx:dist>1.439</PDBx:dist> <PDBx:dist_esd>0.003</PDBx:dist_esd> <PDBx:publ_flag>yes</PDBx:publ_flag> </PDBx:geom_bond> <PDBx:geom_bond atom_site_id_1="C2" atom_site_id_2="C3" site_symmetry_1="1_555" site_symmetry_2="1_555"> <PDBx:dist>1.512</PDBx:dist> <PDBx:dist_esd>0.004</PDBx:dist_esd> <PDBx:publ_flag>yes</PDBx:publ_flag> </PDBx:geom_bond> <PDBx:geom_bond atom_site_id_1="C2" atom_site_id_2="O21" site_symmetry_1="1_555" site_symmetry_2="1_555"> <PDBx:dist>1.199</PDBx:dist> <PDBx:dist_esd>0.004</PDBx:dist_esd> <PDBx:publ_flag>yes</PDBx:publ_flag> </PDBx:geom_bond> <PDBx:geom_bond atom_site_id_1="C3" atom_site_id_2="N4" site_symmetry_1="1_555" site_symmetry_2="1_555"> <PDBx:dist>1.465</PDBx:dist> <PDBx:dist_esd>0.003</PDBx:dist_esd> <PDBx:publ_flag>yes</PDBx:publ_flag> </PDBx:geom_bond> <PDBx:geom_bond atom_site_id_1="C3" atom_site_id_2="C31" site_symmetry_1="1_555" site_symmetry_2="1_555"> <PDBx:dist>1.537</PDBx:dist> <PDBx:dist_esd>0.004</PDBx:dist_esd> <PDBx:publ_flag>yes</PDBx:publ_flag> </PDBx:geom_bond> <PDBx:geom_bond atom_site_id_1="C3" atom_site_id_2="H3" site_symmetry_1="1_555" site_symmetry_2="1_555"> <PDBx:dist>1.00</PDBx:dist> <PDBx:dist_esd>0.03</PDBx:dist_esd> <PDBx:publ_flag>no</PDBx:publ_flag> </PDBx:geom_bond> <PDBx:geom_bond atom_site_id_1="N4" atom_site_id_2="C5" site_symmetry_1="1_555" site_symmetry_2="1_555"> <PDBx:dist>1.472</PDBx:dist> <PDBx:dist_esd>0.003</PDBx:dist_esd> <PDBx:publ_flag>yes</PDBx:publ_flag> </PDBx:geom_bond> </PDBx:geom_bondCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 1 geom_bondCategory This property indicates that datablock has a category holder geom_bondCategory. geom_bondCategory This property indicates that geom_bondCategory. has a category geom_bond. geom_bondItem Abstract datatype property for geom_bond items. reference_to_geom_bond cross-reference to geom_bond. referenced_by_geom_bond cross-reference from geom_bond. geom_bond.atom_site_auth_asym_id_1 An optional identifier of the first of the two atom sites that define the bond. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. geom_bond.atom_site_auth_asym_id_2 An optional identifier of the second of the two atom sites that define the bond. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. geom_bond.atom_site_auth_atom_id_1 An optional identifier of the first of the two atom sites that define the bond. This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. geom_bond.atom_site_auth_atom_id_2 An optional identifier of the second of the two atom sites that define the bond. This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. geom_bond.atom_site_auth_comp_id_1 An optional identifier of the first of the two atom sites that define the bond. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. geom_bond.atom_site_auth_comp_id_2 An optional identifier of the second of the two atom sites that define the bond. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. geom_bond.atom_site_auth_seq_id_1 An optional identifier of the first of the two atom sites that define the bond. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. geom_bond.atom_site_auth_seq_id_2 An optional identifier of the second of the two atom sites that define the bond. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. geom_bond.atom_site_label_alt_id_1 An optional identifier of the first of the two atom sites that define the bond. This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. geom_bond.atom_site_label_alt_id_2 An optional identifier of the second of the two atom sites that define the bond. This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. geom_bond.atom_site_label_asym_id_1 An optional identifier of the first of the two atom sites that define the bond. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. geom_bond.atom_site_label_asym_id_2 An optional identifier of the second of the two atom sites that define the bond. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. geom_bond.atom_site_label_atom_id_1 An optional identifier of the first of the two atom sites that define the bond. This data item is a pointer to attribute label_atom_id in category atom_site in the ATOM_SITE category. geom_bond.atom_site_label_atom_id_2 An optional identifier of the second of the two atom sites that define the bond. This data item is a pointer to attribute label_atom_id in category atom_site in the ATOM_SITE category. geom_bond.atom_site_label_comp_id_1 An optional identifier of the first of the two atom sites that define the bond. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. geom_bond.atom_site_label_comp_id_2 An optional identifier of the second of the two atom sites that define the bond. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. geom_bond.atom_site_label_seq_id_1 An optional identifier of the first of the two atom sites that define the bond. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. geom_bond.atom_site_label_seq_id_2 An optional identifier of the second of the two atom sites that define the bond. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. geom_bond.dist The intramolecular bond distance in angstroms. geom_bond.dist_esd The standard uncertainty (estimated standard deviation) of attribute dist in category geom_bond. geom_bond.pdbx_PDB_model_num Pointer to attribute pdbx_PDB_model_num in category atom_site geom_bond.pdbx_atom_site_PDB_ins_code_1 Pointer to attribute pdbx_PDB_ins_code in category atom_site. geom_bond.pdbx_atom_site_PDB_ins_code_2 Pointer to attribute pdbx_PDB_ins_code in category atom_site. no n yes y This code signals whether the bond distance is referred to in a publication or should be placed in a list of significant bond distances. geom_bond.valence The bond valence calculated from attribute dist in category geom_bond. geom_bond.atom_site_id_1 The identifier of the first of the two atom sites that define the bond. This data item is a pointer to attribute id in category atom_site in the ATOM_SITE category. geom_bond.atom_site_id_2 The identifier of the second of the two atom sites that define the bond. This data item is a pointer to attribute id in category atom_site in the ATOM_SITE category. geom_bond.site_symmetry_1 The symmetry code of the first of the two atom sites that define the bond. 4th symmetry operation applied 4 7th symm. posn.; +a on x; -b on y 7_645 geom_bond.site_symmetry_2 The symmetry code of the second of the two atom sites that define the bond. 4th symmetry operation applied 4 7th symm. posn.; +a on x; -b on y 7_645 0 geom_contact Data items in the GEOM_CONTACT category record details about interatomic contacts as calculated from the contents of the ATOM, CELL and SYMMETRY data. Example 1 - based on data set CLPHO6 of Ferguson, Ruhl, McKervey & Browne [Acta Cryst. (1992), C48, 2262-2264]. <PDBx:geom_contactCategory> <PDBx:geom_contact atom_site_id_1="O(1)" atom_site_id_2="O(2)" site_symmetry_1="1_555" site_symmetry_2="1_555"> <PDBx:dist>2.735</PDBx:dist> <PDBx:dist_esd>0.003</PDBx:dist_esd> <PDBx:publ_flag>yes</PDBx:publ_flag> </PDBx:geom_contact> <PDBx:geom_contact atom_site_id_1="H(O1)" atom_site_id_2="O(2)" site_symmetry_1="1_555" site_symmetry_2="1_555"> <PDBx:dist>1.82</PDBx:dist> <PDBx:dist_esd xsi:nil="true" /> <PDBx:publ_flag>no</PDBx:publ_flag> </PDBx:geom_contact> </PDBx:geom_contactCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 1 geom_contactCategory This property indicates that datablock has a category holder geom_contactCategory. geom_contactCategory This property indicates that geom_contactCategory. has a category geom_contact. geom_contactItem Abstract datatype property for geom_contact items. reference_to_geom_contact cross-reference to geom_contact. referenced_by_geom_contact cross-reference from geom_contact. geom_contact.atom_site_auth_asym_id_1 An optional identifier of the first of the two atom sites that define the contact. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. geom_contact.atom_site_auth_asym_id_2 An optional identifier of the second of the two atom sites that define the contact. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. geom_contact.atom_site_auth_atom_id_1 An optional identifier of the first of the two atom sites that define the contact. This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. geom_contact.atom_site_auth_atom_id_2 An optional identifier of the second of the two atom sites that define the contact. This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. geom_contact.atom_site_auth_comp_id_1 An optional identifier of the first of the two atom sites that define the contact. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. geom_contact.atom_site_auth_comp_id_2 An optional identifier of the second of the two atom sites that define the contact. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. geom_contact.atom_site_auth_seq_id_1 An optional identifier of the first of the two atom sites that define the contact. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. geom_contact.atom_site_auth_seq_id_2 An optional identifier of the second of the two atom sites that define the contact. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. geom_contact.atom_site_label_alt_id_1 An optional identifier of the first of the two atom sites that define the contact. This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. geom_contact.atom_site_label_alt_id_2 An optional identifier of the second of the two atom sites that define the contact. This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. geom_contact.atom_site_label_asym_id_1 An optional identifier of the first of the two atom sites that define the contact. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. geom_contact.atom_site_label_asym_id_2 An optional identifier of the second of the two atom sites that define the contact. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. geom_contact.atom_site_label_atom_id_1 An optional identifier of the first of the two atom sites that define the contact. This data item is a pointer to attribute label_atom_id in category atom_site in the ATOM_SITE category. geom_contact.atom_site_label_atom_id_2 An optional identifier of the second of the two atom sites that define the contact. This data item is a pointer to attribute label_atom_id in category atom_site in the ATOM_SITE category. geom_contact.atom_site_label_comp_id_1 An optional identifier of the first of the two atom sites that define the contact. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. geom_contact.atom_site_label_comp_id_2 An optional identifier of the second of the two atom sites that define the contact. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. geom_contact.atom_site_label_seq_id_1 An optional identifier of the first of the two atom sites that define the contact. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. geom_contact.atom_site_label_seq_id_2 An optional identifier of the second of the two atom sites that define the contact. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. geom_contact.dist The interatomic contact distance in angstroms. geom_contact.dist_esd The standard uncertainty (estimated standard deviation) of attribute dist in category geom_contact. geom_contact.pdbx_PDB_model_num Pointer to attribute pdbx_PDB_model_num in category atom_site geom_contact.pdbx_atom_site_PDB_ins_code_1 Pointer to attribute pdbx_PDB_ins_code in category atom_site. geom_contact.pdbx_atom_site_PDB_ins_code_2 Pointer to attribute pdbx_PDB_ins_code in category atom_site. no n yes y This code signals whether the contact distance is referred to in a publication or should be placed in a list of significant contact distances. geom_contact.atom_site_id_1 The identifier of the first of the two atom sites that define the contact. This data item is a pointer to attribute id in category atom_site in the ATOM_SITE category. geom_contact.atom_site_id_2 The identifier of the second of the two atom sites that define the contact. This data item is a pointer to attribute id in category atom_site in the ATOM_SITE category. geom_contact.site_symmetry_1 The symmetry code of the first of the two atom sites that define the contact. 4th symmetry operation applied 4 7th symm. posn.; +a on x; -b on y 7_645 geom_contact.site_symmetry_2 The symmetry code of the second of the two atom sites that define the contact. 4th symmetry operation applied 4 7th symm. posn.; +a on x; -b on y 7_645 0 geom_hbond Data items in the GEOM_HBOND category record details about hydrogen bonds as calculated from the contents of the ATOM, CELL and SYMMETRY data. Example 1 - based on C~14~H~13~ClN~2~O.H~2~O, reported by Palmer, Puddle & Lisgarten [Acta Cryst. (1993), C49, 1777-1779]. <PDBx:geom_hbondCategory> <PDBx:geom_hbond atom_site_id_A="OW" atom_site_id_D="N6" atom_site_id_H="HN6"> <PDBx:angle_DHA>169.6</PDBx:angle_DHA> <PDBx:dist_DA>2.801</PDBx:dist_DA> <PDBx:dist_DH>0.888</PDBx:dist_DH> <PDBx:dist_HA>1.921</PDBx:dist_HA> <PDBx:publ_flag>yes</PDBx:publ_flag> </PDBx:geom_hbond> <PDBx:geom_hbond atom_site_id_A="O7" atom_site_id_D="OW" atom_site_id_H="HO2"> <PDBx:angle_DHA>153.5</PDBx:angle_DHA> <PDBx:dist_DA>2.793</PDBx:dist_DA> <PDBx:dist_DH>0.917</PDBx:dist_DH> <PDBx:dist_HA>1.923</PDBx:dist_HA> <PDBx:publ_flag>yes</PDBx:publ_flag> </PDBx:geom_hbond> <PDBx:geom_hbond atom_site_id_A="N10" atom_site_id_D="OW" atom_site_id_H="HO1"> <PDBx:angle_DHA>179.7</PDBx:angle_DHA> <PDBx:dist_DA>2.842</PDBx:dist_DA> <PDBx:dist_DH>0.894</PDBx:dist_DH> <PDBx:dist_HA>1.886</PDBx:dist_HA> <PDBx:publ_flag>yes</PDBx:publ_flag> </PDBx:geom_hbond> </PDBx:geom_hbondCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 1 1 1 geom_hbondCategory This property indicates that datablock has a category holder geom_hbondCategory. geom_hbondCategory This property indicates that geom_hbondCategory. has a category geom_hbond. geom_hbondItem Abstract datatype property for geom_hbond items. reference_to_geom_hbond cross-reference to geom_hbond. referenced_by_geom_hbond cross-reference from geom_hbond. geom_hbond.angle_DHA The angle in degrees defined by the donor-, hydrogen- and acceptor-atom sites in a hydrogen bond. geom_hbond.angle_DHA_esd The standard uncertainty (estimated standard deviation) of attribute angle_DHA in category geom_hbond. geom_hbond.atom_site_auth_asym_id_A An optional identifier of the acceptor-atom site that defines the hydrogen bond. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. geom_hbond.atom_site_auth_asym_id_D An optional identifier of the donor-atom site that defines the hydrogen bond. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. geom_hbond.atom_site_auth_asym_id_H An optional identifier of the hydrogen-atom site that defines the hydrogen bond. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. geom_hbond.atom_site_auth_atom_id_A An optional identifier of the acceptor-atom site that defines the hydrogen bond. This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. geom_hbond.atom_site_auth_atom_id_D An optional identifier of the donor-atom site that defines the hydrogen bond. This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. geom_hbond.atom_site_auth_atom_id_H An optional identifier of the hydrogen-atom site that defines the hydrogen bond. This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. geom_hbond.atom_site_auth_comp_id_A An optional identifier of the acceptor-atom site that defines the hydrogen bond. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. geom_hbond.atom_site_auth_comp_id_D An optional identifier of the donor-atom site that defines the hydrogen bond. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. geom_hbond.atom_site_auth_comp_id_H An optional identifier of the hydrogen-atom site that defines the hydrogen bond. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. geom_hbond.atom_site_auth_seq_id_A An optional identifier of the acceptor-atom site that defines the hydrogen bond. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. geom_hbond.atom_site_auth_seq_id_D An optional identifier of the donor-atom site that defines the hydrogen bond. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. geom_hbond.atom_site_auth_seq_id_H An optional identifier of the hydrogen-atom site that defines the hydrogen bond. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. geom_hbond.atom_site_label_alt_id_A An optional identifier of the acceptor-atom site that defines the hydrogen bond. This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. geom_hbond.atom_site_label_alt_id_D An optional identifier of the donor-atom site that defines the hydrogen bond. This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. geom_hbond.atom_site_label_alt_id_H An optional identifier of the hydrogen-atom site that defines the hydrogen bond. This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. geom_hbond.atom_site_label_asym_id_A An optional identifier of the acceptor-atom site that defines the hydrogen bond. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. geom_hbond.atom_site_label_asym_id_D An optional identifier of the donor-atom site that defines the hydrogen bond. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. geom_hbond.atom_site_label_asym_id_H An optional identifier of the hydrogen-atom site that defines the hydrogen bond. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. geom_hbond.atom_site_label_atom_id_A An optional identifier of the acceptor-atom site that defines the hydrogen bond. This data item is a pointer to attribute label_atom_id in category atom_site in the ATOM_SITE category. geom_hbond.atom_site_label_atom_id_D An optional identifier of the donor-atom site that defines the hydrogen bond. This data item is a pointer to attribute label_atom_id in category atom_site in the ATOM_SITE category. geom_hbond.atom_site_label_atom_id_H An optional identifier of the hydrogen-atom site that defines the hydrogen bond. This data item is a pointer to attribute label_atom_id in category atom_site in the ATOM_SITE category. geom_hbond.atom_site_label_comp_id_A An optional identifier of the acceptor-atom site that defines the hydrogen bond. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. geom_hbond.atom_site_label_comp_id_D An optional identifier of the donor-atom site that defines the hydrogen bond. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. geom_hbond.atom_site_label_comp_id_H An optional identifier of the hydrogen-atom site that defines the hydrogen bond. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. geom_hbond.atom_site_label_seq_id_A An optional identifier of the acceptor-atom site that defines the hydrogen bond. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. geom_hbond.atom_site_label_seq_id_D An optional identifier of the donor-atom site that defines the hydrogen bond. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. geom_hbond.atom_site_label_seq_id_H An optional identifier of the hydrogen-atom site that defines the hydrogen bond. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. geom_hbond.dist_DA The distance in angstroms between the donor- and acceptor-atom sites in a hydrogen bond. geom_hbond.dist_DA_esd The standard uncertainty (estimated standard deviation) in angstroms of attribute dist_DA in category geom_hbond. geom_hbond.dist_DH The distance in angstroms between the donor- and hydrogen-atom sites in a hydrogen bond. geom_hbond.dist_DH_esd The standard uncertainty (estimated standard deviation) in angstroms of attribute dist_DH in category geom_hbond. geom_hbond.dist_HA The distance in angstroms between the hydrogen- and acceptor- atom sites in a hydrogen bond. geom_hbond.dist_HA_esd The standard uncertainty (estimated standard deviation) in angstroms of attribute dist_HA in category geom_hbond. no n yes y This code signals whether the hydrogen-bond information is referred to in a publication or should be placed in a table of significant hydrogen-bond geometry. geom_hbond.atom_site_id_A The identifier of the acceptor-atom site that defines the hydrogen bond. This data item is a pointer to attribute id in category atom_site in the ATOM_SITE category. geom_hbond.atom_site_id_D The identifier of the donor-atom site that defines the hydrogen bond. This data item is a pointer to attribute id in category atom_site in the ATOM_SITE category. geom_hbond.atom_site_id_H The identifier of the hydrogen-atom site that defines the hydrogen bond. This data item is a pointer to attribute id in category atom_site in the ATOM_SITE category. geom_hbond.site_symmetry_A The symmetry code of the acceptor-atom site that defines the hydrogen bond. 4th symmetry operation applied 4 7th symm. posn.; +a on x; -b on y 7_645 geom_hbond.site_symmetry_D The symmetry code of the donor-atom site that defines the hydrogen bond. 4th symmetry operation applied 4 7th symm. posn.; +a on x; -b on y 7_645 geom_hbond.site_symmetry_H The symmetry code of the hydrogen-atom site that defines the hydrogen bond. 4th symmetry operation applied 4 7th symm. posn.; +a on x; -b on y 7_645 0 geom_torsion Data items in the GEOM_TORSION category record details about torsion angles as calculated from the contents of the ATOM, CELL and SYMMETRY data. The vector direction attribute atom_site_id_2 in category geom_torsion to attribute atom_site_id_3 in category geom_torsion is the viewing direction, and the torsion angle is the angle of twist required to superimpose the projection of the vector between site 2 and site 1 onto the projection of the vector between site 3 and site 4. Clockwise torsions are positive, anticlockwise torsions are negative. Ref: Klyne, W. & Prelog, V. (1960). Experientia, 16, 521-523. Example 1 - based on data set CLPHO6 of Ferguson, Ruhl, McKervey & Browne [Acta Cryst. (1992), C48, 2262-2264]. <PDBx:geom_torsionCategory> <PDBx:geom_torsion atom_site_id_1="C(9)" atom_site_id_2="O(2)" atom_site_id_3="C(7)" atom_site_id_4="C(2)" site_symmetry_1="1_555" site_symmetry_2="1_555" site_symmetry_3="1_555" site_symmetry_4="1_555"> <PDBx:publ_flag>yes</PDBx:publ_flag> <PDBx:value>71.8</PDBx:value> </PDBx:geom_torsion> <PDBx:geom_torsion atom_site_id_1="C(7)" atom_site_id_2="O(2)" atom_site_id_3="C(9)" atom_site_id_4="C(10)" site_symmetry_1="1_555" site_symmetry_2="1_555" site_symmetry_3="1_555" site_symmetry_4="2_666"> <PDBx:publ_flag>yes</PDBx:publ_flag> <PDBx:value>-168.0</PDBx:value> </PDBx:geom_torsion> <PDBx:geom_torsion atom_site_id_1="C(10)" atom_site_id_2="O(3)" atom_site_id_3="C(8)" atom_site_id_4="C(6)" site_symmetry_1="1_555" site_symmetry_2="1_555" site_symmetry_3="1_555" site_symmetry_4="1_555"> <PDBx:publ_flag>yes</PDBx:publ_flag> <PDBx:value>-167.7</PDBx:value> </PDBx:geom_torsion> <PDBx:geom_torsion atom_site_id_1="C(8)" atom_site_id_2="O(3)" atom_site_id_3="C(10)" atom_site_id_4="C(9)" site_symmetry_1="1_555" site_symmetry_2="1_555" site_symmetry_3="1_555" site_symmetry_4="2_666"> <PDBx:publ_flag>yes</PDBx:publ_flag> <PDBx:value>-69.7</PDBx:value> </PDBx:geom_torsion> <PDBx:geom_torsion atom_site_id_1="O(1)" atom_site_id_2="C(1)" atom_site_id_3="C(2)" atom_site_id_4="C(3)" site_symmetry_1="1_555" site_symmetry_2="1_555" site_symmetry_3="1_555" site_symmetry_4="1_555"> <PDBx:publ_flag>no</PDBx:publ_flag> <PDBx:value>-179.5</PDBx:value> </PDBx:geom_torsion> <PDBx:geom_torsion atom_site_id_1="O(1)" atom_site_id_2="C(1)" atom_site_id_3="C(2)" atom_site_id_4="C(7)" site_symmetry_1="1_555" site_symmetry_2="1_555" site_symmetry_3="1_555" site_symmetry_4="1_555"> <PDBx:publ_flag>no</PDBx:publ_flag> <PDBx:value>-0.6</PDBx:value> </PDBx:geom_torsion> </PDBx:geom_torsionCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 1 1 1 1 1 geom_torsionCategory This property indicates that datablock has a category holder geom_torsionCategory. geom_torsionCategory This property indicates that geom_torsionCategory. has a category geom_torsion. geom_torsionItem Abstract datatype property for geom_torsion items. reference_to_geom_torsion cross-reference to geom_torsion. referenced_by_geom_torsion cross-reference from geom_torsion. geom_torsion.atom_site_auth_asym_id_1 An optional identifier of the first of the four atom sites that define the torsion angle. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. geom_torsion.atom_site_auth_asym_id_2 An optional identifier of the second of the four atom sites that define the torsion angle. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. geom_torsion.atom_site_auth_asym_id_3 An optional identifier of the third of the four atom sites that define the torsion angle. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. geom_torsion.atom_site_auth_asym_id_4 An optional identifier of the fourth of the four atom sites that define the torsion angle. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. geom_torsion.atom_site_auth_atom_id_1 An optional identifier of the first of the four atom sites that define the torsion angle. This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. geom_torsion.atom_site_auth_atom_id_2 An optional identifier of the second of the four atom sites that define the torsion angle. This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. geom_torsion.atom_site_auth_atom_id_3 An optional identifier of the third of the four atom sites that define the torsion angle. This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. geom_torsion.atom_site_auth_atom_id_4 An optional identifier of the fourth of the four atom sites that define the torsion angle. This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. geom_torsion.atom_site_auth_comp_id_1 An optional identifier of the first of the four atom sites that define the torsion angle. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. geom_torsion.atom_site_auth_comp_id_2 An optional identifier of the second of the four atom sites that define the torsion angle. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. geom_torsion.atom_site_auth_comp_id_3 An optional identifier of the third of the four atom sites that define the torsion angle. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. geom_torsion.atom_site_auth_comp_id_4 An optional identifier of the fourth of the four atom sites that define the torsion angle. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. geom_torsion.atom_site_auth_seq_id_1 An optional identifier of the first of the four atom sites that define the torsion angle. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. geom_torsion.atom_site_auth_seq_id_2 An optional identifier of the second of the four atom sites that define the torsion angle. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. geom_torsion.atom_site_auth_seq_id_3 An optional identifier of the third of the four atom sites that define the torsion angle. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. geom_torsion.atom_site_auth_seq_id_4 An optional identifier of the fourth of the four atom sites that define the torsion angle. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. geom_torsion.atom_site_label_alt_id_1 An optional identifier of the first of the four atom sites that define the torsion angle. This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. geom_torsion.atom_site_label_alt_id_2 An optional identifier of the second of the four atom sites that define the torsion angle. This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. geom_torsion.atom_site_label_alt_id_3 An optional identifier of the third of the four atom sites that define the torsion angle. This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. geom_torsion.atom_site_label_alt_id_4 An optional identifier of the fourth of the four atom sites that define the torsion angle. This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. geom_torsion.atom_site_label_asym_id_1 An optional identifier of the first of the four atom sites that define the torsion angle. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. geom_torsion.atom_site_label_asym_id_2 An optional identifier of the second of the four atom sites that define the torsion angle. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. geom_torsion.atom_site_label_asym_id_3 An optional identifier of the third of the four atom sites that define the torsion angle. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. geom_torsion.atom_site_label_asym_id_4 An optional identifier of the fourth of the four atom sites that define the torsion angle. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. geom_torsion.atom_site_label_atom_id_1 An optional identifier of the first of the four atom sites that define the torsion angle. This data item is a pointer to attribute label_atom_id in category atom_site in the ATOM_SITE category. geom_torsion.atom_site_label_atom_id_2 An optional identifier of the second of the four atom sites that define the torsion angle. This data item is a pointer to attribute label_atom_id in category atom_site in the ATOM_SITE category. geom_torsion.atom_site_label_atom_id_3 An optional identifier of the third of the four atom sites that define the torsion angle. This data item is a pointer to attribute label_atom_id in category atom_site in the ATOM_SITE category. geom_torsion.atom_site_label_atom_id_4 An optional identifier of the fourth of the four atom sites that define the torsion angle. This data item is a pointer to attribute label_atom_id in category atom_site in the ATOM_SITE category. geom_torsion.atom_site_label_comp_id_1 An optional identifier of the first of the four atom sites that define the torsion angle. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. geom_torsion.atom_site_label_comp_id_2 An optional identifier of the second of the four atom sites that define the torsion angle. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. geom_torsion.atom_site_label_comp_id_3 An optional identifier of the third of the four atom sites that define the torsion angle. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. geom_torsion.atom_site_label_comp_id_4 An optional identifier of the fourth of the four atom sites that define the torsion angle. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. geom_torsion.atom_site_label_seq_id_1 An optional identifier of the first of the four atom sites that define the torsion angle. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. geom_torsion.atom_site_label_seq_id_2 An optional identifier of the second of the four atom sites that define the torsion angle. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. geom_torsion.atom_site_label_seq_id_3 An optional identifier of the third of the four atom sites that define the torsion angle. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. geom_torsion.atom_site_label_seq_id_4 An optional identifier of the fourth of the four atom sites that define the torsion angle. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. geom_torsion.pdbx_PDB_model_num Pointer to attribute pdbx_PDB_model_num in category atom_site geom_torsion.pdbx_atom_site_PDB_ins_code_1 Pointer to attribute pdbx_PDB_ins_code in category atom_site. geom_torsion.pdbx_atom_site_PDB_ins_code_2 Pointer to attribute pdbx_PDB_ins_code in category atom_site. geom_torsion.pdbx_atom_site_PDB_ins_code_3 Pointer to attribute pdbx_PDB_ins_code in category atom_site. geom_torsion.pdbx_atom_site_PDB_ins_code_4 Pointer to attribute pdbx_PDB_ins_code in category atom_site. no n yes y This code signals whether the torsion angle is referred to in a publication or should be placed in a table of significant torsion angles. geom_torsion.value The value of the torsion angle in degrees. geom_torsion.value_esd The standard uncertainty (estimated standard deviation) of attribute value in category geom_torsion. geom_torsion.atom_site_id_1 The identifier of the first of the four atom sites that define the torsion angle. This data item is a pointer to attribute id in category atom_site in the ATOM_SITE category. geom_torsion.atom_site_id_2 The identifier of the second of the four atom sites that define the torsion angle. This data item is a pointer to attribute id in category atom_site in the ATOM_SITE category. geom_torsion.atom_site_id_3 The identifier of the third of the four atom sites that define the torsion angle. This data item is a pointer to attribute id in category atom_site in the ATOM_SITE category. geom_torsion.atom_site_id_4 The identifier of the fourth of the four atom sites that define the torsion angle. This data item is a pointer to attribute id in category atom_site in the ATOM_SITE category. geom_torsion.site_symmetry_1 The symmetry code of the first of the four atom sites that define the torsion angle. 4th symmetry operation applied 4 7th symm. posn.; +a on x; -b on y 7_645 geom_torsion.site_symmetry_2 The symmetry code of the second of the four atom sites that define the torsion angle. 4th symmetry operation applied 4 7th symm. posn.; +a on x; -b on y 7_645 geom_torsion.site_symmetry_3 The symmetry code of the third of the four atom sites that define the torsion angle. 4th symmetry operation applied 4 7th symm. posn.; +a on x; -b on y 7_645 geom_torsion.site_symmetry_4 The symmetry code of the fourth of the four atom sites that define the torsion angle. 4th symmetry operation applied 4 7th symm. posn.; +a on x; -b on y 7_645 0 journal Data items in the JOURNAL category record details about the book-keeping by the journal staff when processing a data block submitted for publication. The creator of a data block will not normally specify these data. The data names are not defined in the dictionary because they are for journal use only. Example 1 - based on Acta Cryst. file for entry HL0007 [Willis, Beckwith & Tozer (1991). Acta Cryst. C47, 2276-2277]. <PDBx:journalCategory> <PDBx:journal entry_id="TOZ"> <PDBx:coden_ASTM>ACSCEE</PDBx:coden_ASTM> <PDBx:coeditor_code>HL0007</PDBx:coeditor_code> <PDBx:date_accepted>1991-04-18</PDBx:date_accepted> <PDBx:date_from_coeditor>1991-04-18</PDBx:date_from_coeditor> <PDBx:date_printers_first>1991-08-07</PDBx:date_printers_first> <PDBx:date_proofs_out>1991-08-07</PDBx:date_proofs_out> <PDBx:date_recd_electronic>1991-04-15</PDBx:date_recd_electronic> <PDBx:issue>NOV91</PDBx:issue> <PDBx:name_full>Acta Crystallographica Section C</PDBx:name_full> <PDBx:page_first>2276</PDBx:page_first> <PDBx:page_last>2277</PDBx:page_last> <PDBx:techeditor_code>C910963</PDBx:techeditor_code> <PDBx:volume>47</PDBx:volume> <PDBx:year>1991</PDBx:year> </PDBx:journal> </PDBx:journalCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 journalCategory This property indicates that datablock has a category holder journalCategory. journalCategory This property indicates that journalCategory. has a category journal. journalItem Abstract datatype property for journal items. reference_to_journal cross-reference to journal. referenced_by_journal cross-reference from journal. journal.coden_ASTM Journal data items are defined by the journal staff. journal.coden_Cambridge Journal data items are defined by the journal staff. journal.coeditor_address Journal data items are defined by the journal staff. journal.coeditor_code Journal data items are defined by the journal staff. journal.coeditor_email Journal data items are defined by the journal staff. journal.coeditor_fax Journal data items are defined by the journal staff. journal.coeditor_name Journal data items are defined by the journal staff. journal.coeditor_notes Journal data items are defined by the journal staff. journal.coeditor_phone Journal data items are defined by the journal staff. journal.data_validation_number Journal data items are defined by the journal staff. journal.date_accepted Journal data items are defined by the journal staff. journal.date_from_coeditor Journal data items are defined by the journal staff. journal.date_printers_final Journal data items are defined by the journal staff. journal.date_printers_first Journal data items are defined by the journal staff. journal.date_proofs_in Journal data items are defined by the journal staff. journal.date_proofs_out Journal data items are defined by the journal staff. journal.date_recd_copyright Journal data items are defined by the journal staff. journal.date_recd_electronic Journal data items are defined by the journal staff. journal.date_recd_hard_copy Journal data items are defined by the journal staff. journal.date_to_coeditor Journal data items are defined by the journal staff. journal.issue Journal data items are defined by the journal staff. journal.language Journal data items are defined by the journal staff. journal.name_full Journal data items are defined by the journal staff. journal.page_first Journal data items are defined by the journal staff. journal.page_last Journal data items are defined by the journal staff. journal.paper_category Journal data items are defined by the journal staff. journal.suppl_publ_number Journal data items are defined by the journal staff. journal.suppl_publ_pages Journal data items are defined by the journal staff. journal.techeditor_address Journal data items are defined by the journal staff. journal.techeditor_code Journal data items are defined by the journal staff. journal.techeditor_email Journal data items are defined by the journal staff. journal.techeditor_fax Journal data items are defined by the journal staff. journal.techeditor_name Journal data items are defined by the journal staff. journal.techeditor_notes Journal data items are defined by the journal staff. journal.techeditor_phone Journal data items are defined by the journal staff. journal.volume Journal data items are defined by the journal staff. journal.year Journal data items are defined by the journal staff. journal.entry_id This data item is a pointer to attribute id in category entry in the ENTRY category. 0 journal_index Data items in the JOURNAL_INDEX category are used to list terms used to generate the journal indexes. The creator of a data block will not normally specify these data items. Example 1 - based on a paper by Zhu, Reynolds, Klein & Trudell [Acta Cryst. (1994), C50, 2067-2069]. <PDBx:journal_indexCategory> <PDBx:journal_index term="C16H19NO4" type="O"> <PDBx:subterm xsi:nil="true" /> </PDBx:journal_index> <PDBx:journal_index term="alkaloids" type="S"> <PDBx:subterm>(-)-norcocaine</PDBx:subterm> </PDBx:journal_index> <PDBx:journal_index term="(-)-norcocaine" type="S"> <PDBx:subterm xsi:nil="true" /> </PDBx:journal_index> <PDBx:journal_index term=" [2R,3S-(2\b,3\b)]-methyl 3-(benzoyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate" type="S"> <PDBx:subterm xsi:nil="true" /> </PDBx:journal_index> </PDBx:journal_indexCategory> 0 1 1 1 journal_indexCategory This property indicates that datablock has a category holder journal_indexCategory. journal_indexCategory This property indicates that journal_indexCategory. has a category journal_index. journal_indexItem Abstract datatype property for journal_index items. reference_to_journal_index cross-reference to journal_index. referenced_by_journal_index cross-reference from journal_index. journal_index.subterm Journal index data items are defined by the journal staff. journal_index.term Journal index data items are defined by the journal staff. journal_index.type Journal index data items are defined by the journal staff. 0 ndb_original_ndb_coordinates Placeholder category for PDB coordinate data. 1 ndb_original_ndb_coordinatesCategory This property indicates that datablock has a category holder ndb_original_ndb_coordinatesCategory. ndb_original_ndb_coordinatesCategory This property indicates that ndb_original_ndb_coordinatesCategory. has a category ndb_original_ndb_coordinates. ndb_original_ndb_coordinatesItem Abstract datatype property for ndb_original_ndb_coordinates items. reference_to_ndb_original_ndb_coordinates cross-reference to ndb_original_ndb_coordinates. referenced_by_ndb_original_ndb_coordinates cross-reference from ndb_original_ndb_coordinates. ndb_original_ndb_coordinates.coord_section Placeholder item to hold unparsed coordinate data. 0 ndb_struct_conf_na Data items in the NDB_STRUCT_CONF_NA category describes secondary structure features in this entry. 0 1 1 1 ndb_struct_conf_naCategory This property indicates that datablock has a category holder ndb_struct_conf_naCategory. ndb_struct_conf_naCategory This property indicates that ndb_struct_conf_naCategory. has a category ndb_struct_conf_na. ndb_struct_conf_naItem Abstract datatype property for ndb_struct_conf_na items. reference_to_ndb_struct_conf_na cross-reference to ndb_struct_conf_na. referenced_by_ndb_struct_conf_na cross-reference from ndb_struct_conf_na. ndb_struct_conf_na.feature_count This data item counts the number of occurences of this feature in this entry. ndb_struct_conf_na.entry_id This data item is a pointer to attribute id in category entry in the ENTRY category. double helix a-form double helix b-form double helix z-form double helix other right-handed double helix triple helix quadruple helix parallel strands internal loop bulge loop tetraloop hairpin loop two-way junction three-way junction four-way junction mismatched base pair This data item identifies a secondary structure feature of this entry. 0 ndb_struct_feature_na Data items in the NDB_STRUCT_FEATURE_NA category describes tertiary and other special structural features in this entry. 0 1 1 1 ndb_struct_feature_naCategory This property indicates that datablock has a category holder ndb_struct_feature_naCategory. ndb_struct_feature_naCategory This property indicates that ndb_struct_feature_naCategory. has a category ndb_struct_feature_na. ndb_struct_feature_naItem Abstract datatype property for ndb_struct_feature_na items. reference_to_ndb_struct_feature_na cross-reference to ndb_struct_feature_na. referenced_by_ndb_struct_feature_na cross-reference from ndb_struct_feature_na. ndb_struct_feature_na.feature_count This data item counts the number of occurences of this feature in this entry. ndb_struct_feature_na.entry_id This data item is a pointer to attribute id in category entry in the ENTRY category. pseudoknot intercalated base backbone turn intramolecular base triplet ribose zipper purine platform bent/kinked double helix This data item identifies a structural feature of this entry. 0 ndb_struct_na_base_pair Data items in the NDB_STRUCT_NA_BASE_PAIR category record details of base pairing interactions. <PDBx:ndb_struct_na_base_pairCategory> <PDBx:ndb_struct_na_base_pair i_label_asym_id="A" i_label_comp_id="G" i_label_seq_id="1" i_symmetry="1_555" j_label_asym_id="A" j_label_comp_id="C" j_label_seq_id="8" j_symmetry="7_555" model_number="1"> <PDBx:buckle>-5.523</PDBx:buckle> <PDBx:opening>-3.291</PDBx:opening> <PDBx:propeller>-6.752</PDBx:propeller> <PDBx:shear>-0.396</PDBx:shear> <PDBx:stagger>-0.018</PDBx:stagger> <PDBx:stretch>-0.156</PDBx:stretch> </PDBx:ndb_struct_na_base_pair> <PDBx:ndb_struct_na_base_pair i_label_asym_id="A" i_label_comp_id="G" i_label_seq_id="2" i_symmetry="1_555" j_label_asym_id="A" j_label_comp_id="C" j_label_seq_id="7" j_symmetry="7_555" model_number="1"> <PDBx:buckle>-4.727</PDBx:buckle> <PDBx:opening>2.311</PDBx:opening> <PDBx:propeller>-9.765</PDBx:propeller> <PDBx:shear>-0.094</PDBx:shear> <PDBx:stagger>-0.334</PDBx:stagger> <PDBx:stretch>-0.220</PDBx:stretch> </PDBx:ndb_struct_na_base_pair> <PDBx:ndb_struct_na_base_pair i_label_asym_id="A" i_label_comp_id="G" i_label_seq_id="3" i_symmetry="1_555" j_label_asym_id="A" j_label_comp_id="C" j_label_seq_id="6" j_symmetry="7_555" model_number="1"> <PDBx:buckle>-6.454</PDBx:buckle> <PDBx:opening>-1.181</PDBx:opening> <PDBx:propeller>-12.575</PDBx:propeller> <PDBx:shear>-0.285</PDBx:shear> <PDBx:stagger>0.008</PDBx:stagger> <PDBx:stretch>-0.239</PDBx:stretch> </PDBx:ndb_struct_na_base_pair> </PDBx:ndb_struct_na_base_pairCategory> 0 1 0 1 0 1 0 1 0 1 1 1 1 1 0 1 1 1 1 1 0 1 1 1 1 1 0 1 0 1 0 1 0 1 1 1 1 1 1 1 1 1 1 ndb_struct_na_base_pairCategory This property indicates that datablock has a category holder ndb_struct_na_base_pairCategory. ndb_struct_na_base_pairCategory This property indicates that ndb_struct_na_base_pairCategory. has a category ndb_struct_na_base_pair. ndb_struct_na_base_pairItem Abstract datatype property for ndb_struct_na_base_pair items. reference_to_ndb_struct_na_base_pair cross-reference to ndb_struct_na_base_pair. referenced_by_ndb_struct_na_base_pair cross-reference from ndb_struct_na_base_pair. ndb_struct_na_base_pair.buckle The value of the base pair buckle parameter. ndb_struct_na_base_pair.hbond_type_12 Base pair classification of Westhoff and Leontis. ndb_struct_na_base_pair.hbond_type_28 Base pair classification of Saenger cWW tWW cWH cHW tWH tHW cWS cSW tWS tSW cHH tHH cHS cSH tHS tSH cSS tSS Base pair classification of Leontis and Westhof. The Leontis-Westhof classification system annotates basepairs according to the interacting edge used by each base (Watson-Crick, Hoogsteen, or Sugar), and glycosidic bond orientation (cis, trans). For six of twelve classes, the correct Leontis-Westhof notation depends upon the order (i,j) of the identified nucleotides. Leontis NB and Westhof E (2001) Geometric nomenclature and classification of RNA base pairs. RNA 7:499-512. https://doi.org/10.1017/s1355838201002515 Replacement for category item attribute hbond_type_12 in category ndb_struct_na_base_pair. The older item encodes the 12 classes by a numerical index, without identifying the interacting edges used by each base in nucleotides i,j. ndb_struct_na_base_pair.i_PDB_ins_code Describes the PDB insertion code of the i-th base in the base pair. This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. ndb_struct_na_base_pair.i_auth_asym_id Describes the asym id of the i-th base in the base pair. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. ndb_struct_na_base_pair.i_auth_seq_id Describes the sequence number of the i-th base in the base pair. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. ndb_struct_na_base_pair.j_PDB_ins_code Describes the PDB insertion code of the j-th base in the base pair. This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. ndb_struct_na_base_pair.j_auth_asym_id Describes the asym id of the j-th base in the base pair. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. ndb_struct_na_base_pair.j_auth_seq_id Describes the sequence number of the j-th base in the base pair. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. ndb_struct_na_base_pair.opening The value of the base pair opening parameter. ndb_struct_na_base_pair.pair_name Text label for this base pair. ndb_struct_na_base_pair.pair_number Sequential number of pair in the pair sequence. ndb_struct_na_base_pair.propeller The value of the base pair propeller parameter. ndb_struct_na_base_pair.shear The value of the base pair shear parameter. ndb_struct_na_base_pair.stagger The value of the base pair stagger parameter. ndb_struct_na_base_pair.stretch The value of the base pair stretch parameter. ndb_struct_na_base_pair.i_label_asym_id Describes the asym id of the i-th base in the base pair. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. ndb_struct_na_base_pair.i_label_comp_id Describes the component id of the i-th base in the base pair. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. ndb_struct_na_base_pair.i_label_seq_id Describes the sequence number of the i-th base in the base pair. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. ndb_struct_na_base_pair.i_symmetry Describes the symmetry operation that should be applied to the coordinates of the i-th base to generate the first partner in the base pair. 4th symmetry operation applied 4 7th symm. posn.; +a on x; -b on y 7_645 ndb_struct_na_base_pair.j_label_asym_id Describes the asym id of the j-th base in the base pair. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. ndb_struct_na_base_pair.j_label_comp_id Describes the component id of the j-th base in the base pair. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. ndb_struct_na_base_pair.j_label_seq_id Describes the sequence number of the j-th base in the base pair. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. ndb_struct_na_base_pair.j_symmetry Describes the symmetry operation that should be applied to the coordinates of the j-th base to generate the second partner in the base pair. 4th symmetry operation applied 4 7th symm. posn.; +a on x; -b on y 7_645 ndb_struct_na_base_pair.model_number Describes the model number of the base pair. This data item is a pointer to attribute pdbx_PDB_model_num in category atom_site in the ATOM_SITE category. 0 ndb_struct_na_base_pair_step Data items in the NDB_STRUCT_NA_BASE_PAIR_STEP category record details of base pair step interactions. <PDBx:ndb_struct_na_base_pair_stepCategory> <PDBx:ndb_struct_na_base_pair_step i_label_asym_id_1="A" i_label_asym_id_2="A" i_label_comp_id_1="G" i_label_comp_id_2="G" i_label_seq_id_1="1" i_label_seq_id_2="2" i_symmetry_1="1_555" i_symmetry_2="1_555" j_label_asym_id_1="A" j_label_asym_id_2="A" j_label_comp_id_1="C" j_label_comp_id_2="C" j_label_seq_id_1="8" j_label_seq_id_2="7" j_symmetry_1="7_555" j_symmetry_2="7_555" model_number="1"> <PDBx:rise>3.339</PDBx:rise> <PDBx:roll>9.755</PDBx:roll> <PDBx:shift>0.369</PDBx:shift> <PDBx:slide>-1.414</PDBx:slide> <PDBx:tilt>3.056</PDBx:tilt> <PDBx:twist>33.530</PDBx:twist> </PDBx:ndb_struct_na_base_pair_step> <PDBx:ndb_struct_na_base_pair_step i_label_asym_id_1="A" i_label_asym_id_2="A" i_label_comp_id_1="G" i_label_comp_id_2="G" i_label_seq_id_1="2" i_label_seq_id_2="3" i_symmetry_1="1_555" i_symmetry_2="1_555" j_label_asym_id_1="A" j_label_asym_id_2="A" j_label_comp_id_1="C" j_label_comp_id_2="C" j_label_seq_id_1="7" j_label_seq_id_2="6" j_symmetry_1="7_555" j_symmetry_2="7_555" model_number="1"> <PDBx:rise>3.371</PDBx:rise> <PDBx:roll>6.725</PDBx:roll> <PDBx:shift>0.176</PDBx:shift> <PDBx:slide>-1.672</PDBx:slide> <PDBx:tilt>-1.176</PDBx:tilt> <PDBx:twist>30.004</PDBx:twist> </PDBx:ndb_struct_na_base_pair_step> </PDBx:ndb_struct_na_base_pair_stepCategory> 0 1 0 1 0 1 0 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 0 1 1 1 1 1 0 1 0 1 0 1 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ndb_struct_na_base_pair_stepCategory This property indicates that datablock has a category holder ndb_struct_na_base_pair_stepCategory. ndb_struct_na_base_pair_stepCategory This property indicates that ndb_struct_na_base_pair_stepCategory. has a category ndb_struct_na_base_pair_step. ndb_struct_na_base_pair_stepItem Abstract datatype property for ndb_struct_na_base_pair_step items. reference_to_ndb_struct_na_base_pair_step cross-reference to ndb_struct_na_base_pair_step. referenced_by_ndb_struct_na_base_pair_step cross-reference from ndb_struct_na_base_pair_step. ndb_struct_na_base_pair_step.helical_rise The value of the base pair step helical rise parameter. ndb_struct_na_base_pair_step.helical_twist The value of the base pair step helical twist parameter. ndb_struct_na_base_pair_step.i_PDB_ins_code_1 Describes the PDB insertion code of the i-th base in the first base pair of the step. This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. ndb_struct_na_base_pair_step.i_PDB_ins_code_2 Describes the PDB insertion code of the i-th base in the second base pair of the step. This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. ndb_struct_na_base_pair_step.i_auth_asym_id_1 Describes the author's asym id of the i-th base in the first base pair of the step. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. ndb_struct_na_base_pair_step.i_auth_asym_id_2 Describes the author's asym id of the i-th base in the second base pair of the step. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. ndb_struct_na_base_pair_step.i_auth_seq_id_1 Describes the author's sequence number of the i-th base in the first base pair of the step. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. ndb_struct_na_base_pair_step.i_auth_seq_id_2 Describes the author's sequence number of the i-th base in the second base pair of the step. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. ndb_struct_na_base_pair_step.inclination The value of the base pair step inclination parameter. ndb_struct_na_base_pair_step.j_PDB_ins_code_1 Describes the PDB insertion code of the j-th base in the first base pair of the step. This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. ndb_struct_na_base_pair_step.j_PDB_ins_code_2 Describes the PDB insertion code of the j-th base in the second base pair of the step. This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. ndb_struct_na_base_pair_step.j_auth_asym_id_1 Describes the author's asym id of the j-th base in the first base pair of the step. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. ndb_struct_na_base_pair_step.j_auth_asym_id_2 Describes the author's asym id of the j-th base in the second base pair of the step. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. ndb_struct_na_base_pair_step.j_auth_seq_id_1 Describes the author's sequence number of the j-th base in the first base pair of the step. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. ndb_struct_na_base_pair_step.j_auth_seq_id_2 Describes the author's sequence number of the j-th base in the second base pair of the step. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. ndb_struct_na_base_pair_step.rise The value of the base pair step rise parameter. ndb_struct_na_base_pair_step.roll The value of the base pair step roll parameter. ndb_struct_na_base_pair_step.shift The value of the base pair step shift parameter. ndb_struct_na_base_pair_step.slide The value of the base pair step slide parameter. ndb_struct_na_base_pair_step.step_name The text name of this step. ndb_struct_na_base_pair_step.step_number The sequence number of this step in the step sequence. ndb_struct_na_base_pair_step.tilt The value of the base pair step tilt parameter. ndb_struct_na_base_pair_step.tip The value of the base pair step twist parameter. ndb_struct_na_base_pair_step.twist The value of the base pair step twist parameter. ndb_struct_na_base_pair_step.x_displacement The value of the base pair step X displacement parameter. ndb_struct_na_base_pair_step.y_displacement The value of the base pair step Y displacement parameter. ndb_struct_na_base_pair_step.i_label_asym_id_1 Describes the asym id of the i-th base in the first base pair of the step. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. ndb_struct_na_base_pair_step.i_label_asym_id_2 Describes the asym id of the i-th base in the second base pair of the step. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. ndb_struct_na_base_pair_step.i_label_comp_id_1 Describes the component id of the i-th base in the first base pair of the step. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. ndb_struct_na_base_pair_step.i_label_comp_id_2 Describes the component id of the i-th base in the second base pair of the step. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. ndb_struct_na_base_pair_step.i_label_seq_id_1 Describes the sequence number of the i-th base in the first base pair of the step. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. ndb_struct_na_base_pair_step.i_label_seq_id_2 Describes the sequence number of the i-th base in the second base pair of the step. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. ndb_struct_na_base_pair_step.i_symmetry_1 Describes the symmetry operation that should be applied to the coordinates of the i-th base to generate the first partner in the first base pair of the step. 4th symmetry operation applied 4 7th symm. posn.; +a on x; -b on y 7_645 ndb_struct_na_base_pair_step.i_symmetry_2 Describes the symmetry operation that should be applied to the coordinates of the i-th base to generate the first partner in the second base pair of the step. 4th symmetry operation applied 4 7th symm. posn.; +a on x; -b on y 7_645 ndb_struct_na_base_pair_step.j_label_asym_id_1 Describes the asym id of the j-th base in the first base pair of the step. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. ndb_struct_na_base_pair_step.j_label_asym_id_2 Describes the asym id of the j-th base in the second base pair of the step. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. ndb_struct_na_base_pair_step.j_label_comp_id_1 Describes the component id of the j-th base in the first base pair of the step. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. ndb_struct_na_base_pair_step.j_label_comp_id_2 Describes the component id of the j-th base in the second base pair of the step. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. ndb_struct_na_base_pair_step.j_label_seq_id_1 Describes the sequence number of the j-th base in the first base pair of the step. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. ndb_struct_na_base_pair_step.j_label_seq_id_2 Describes the sequence number of the j-th base in the second base pair of the step. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. ndb_struct_na_base_pair_step.j_symmetry_1 Describes the symmetry operation that should be applied to the coordinates of the j-th base to generate the second partner in the first base pair of the step. 4th symmetry operation applied 4 7th symm. posn.; +a on x; -b on y 7_645 ndb_struct_na_base_pair_step.j_symmetry_2 Describes the symmetry operation that should be applied to the coordinates of the j-th base to generate the second partner in the second base pair of the step. 4th symmetry operation applied 4 7th symm. posn.; +a on x; -b on y 7_645 ndb_struct_na_base_pair_step.model_number Describes the model number of the base pair step. This data item is a pointer to attribute pdbx_PDB_model_num in category atom_site in the ATOM_SITE category. 0 pdbx_SG_project Data items in the PDBX_CONTACT_AUTHOR category record details about the Structural Genomics Project and name and initials for each Center. Example 1 - <PDBx:pdbx_SG_projectCategory> <PDBx:pdbx_SG_project id="1"> <PDBx:full_name_of_center>Berkeley Structural Genomics Center</PDBx:full_name_of_center> <PDBx:initial_of_center>BSGC</PDBx:initial_of_center> <PDBx:project_name>PSI, Protein Structure Initiative</PDBx:project_name> </PDBx:pdbx_SG_project> </PDBx:pdbx_SG_projectCategory> 0 1 0 1 0 1 1 pdbx_SG_projectCategory This property indicates that datablock has a category holder pdbx_SG_projectCategory. pdbx_SG_projectCategory This property indicates that pdbx_SG_projectCategory. has a category pdbx_SG_project. pdbx_SG_projectItem Abstract datatype property for pdbx_SG_project items. reference_to_pdbx_SG_project cross-reference to pdbx_SG_project. referenced_by_pdbx_SG_project cross-reference from pdbx_SG_project. Accelerated Technologies Center for Gene to 3D Structure Bacterial targets at IGS-CNRS, France Berkeley Structural Genomics Center Montreal-Kingston Bacterial Structural Genomics Initiative Chaperone-Enabled Studies of Epigenetic Regulation Enzymes Assembly, Dynamics and Evolution of Cell-Cell and Cell-Matrix Adhesions Center for Eukaryotic Structural Genomics Structure, Dynamics and Activation Mechanisms of Chemokine Receptors Center for High-Throughput Structural Biology Center for Structural Biology of Infectious Diseases Center for Structural Genomics of Infectious Diseases Center for Structures of Membrane Proteins GPCR Network Atoms-to-Animals: The Immune Function Network Integrated Center for Structure and Function Innovation Israel Structural Proteomics Center Joint Center for Structural Genomics Midwest Center for Macromolecular Research Midwest Center for Structural Genomics Center for Membrane Proteins of Infectious Diseases Mitochondrial Protein Partnership Membrane Protein Structural Biology Consortium Membrane Protein Structures by Solution NMR Marseilles Structural Genomics Program @ AFMB Medical Structural Genomics of Pathogenic Protozoa Structures of Mtb Proteins Conferring Susceptibility to Known Mtb Inhibitors Enzyme Discovery for Natural Product Biosynthesis Nucleocytoplasmic Transport: a Target for Cellular Control New York Consortium on Membrane Protein Structure New York Structural Genomics Research Consortium New York SGX Research Center for Structural Genomics New York Structural GenomiX Research Consortium Northeast Structural Genomics Consortium Partnership for Nuclear Receptor Signaling Code Biology Ontario Centre for Structural Proteomics Oxford Protein Production Facility Program for the Characterization of Secreted Effector Proteins Protein Structure Factory RIKEN Structural Genomics/Proteomics Initiative Structure 2 Function Project South Africa Structural Targets Annotation Database Southeast Collaboratory for Structural Genomics Structural Genomics Consortium Structural Genomics Consortium for Research on Gene Expression Structural Genomics of Pathogenic Protozoa Consortium Structural Proteomics in Europe Structural Proteomics in Europe 2 Seattle Structural Genomics Center for Infectious Disease Scottish Structural Proteomics Facility Partnership for Stem Cell Biology TB Structural Genomics Consortium Partnership for T-Cell Biology Transcontinental EM Initiative for Membrane Protein Structure Structure-Function Studies of Tight Junction Membrane Proteins Transmembrane Protein Center Center for the X-ray Structure Determination of Human Transporters Structure-Function Analysis of Polymorphic CDI Toxin-Immunity Protein Complexes Mycobacterium Tuberculosis Structural Proteomics Project Paris-Sud Yeast Structural Genomics The value identifies the full name of center. Midwest Center for Structural Genomics ATCG3D BIGS BSGC BSGI CEBS CELLMAT CESG CHSAM CHTSB CSBID CSGID CSMP GPCR IFN ISFI ISPC JCSG MCMR MCSG MPID MPP MPSBC MPSbyNMR MSGP MSGPP MTBI NatPro NHRs NPCXstals NYCOMPS NYSGRC NYSGXRC NESG OCSP OPPF PCSEP PSF RSGI S2F SASTAD SECSG SGC SGCGES SGPP SPINE SPINE-2 SSGCID SSPF STEMCELL TBSGC TCELL TEMIMPS TJMP TMPC TransportPDB UC4CDI XMTB YSG The value identifies the full name of center. JCSG PSI:Biology PSI, Protein Structure Initiative NIAID, National Institute of Allergy and Infectious Diseases NPPSFA, National Project on Protein Structural and Functional Analyses Enzyme Function Initiative The value identifies the Structural Genomics project. PSI, Protein Structure Initiative 1 2 3 4 5 6 7 8 9 10 A unique integer identifier for this center 1 2 3 0 pdbx_atlas Gives information about the organization of the NDB Structural Atlas. 1 1 1 1 pdbx_atlasCategory This property indicates that datablock has a category holder pdbx_atlasCategory. pdbx_atlasCategory This property indicates that pdbx_atlasCategory. has a category pdbx_atlas. pdbx_atlasItem Abstract datatype property for pdbx_atlas items. reference_to_pdbx_atlas cross-reference to pdbx_atlas. referenced_by_pdbx_atlas cross-reference from pdbx_atlas. pdbx_atlas.page_name Text of the Atlas index entry. pdbx_atlas.entry_id Entry ID. pdbx_atlas.page_id A unique identifier for a NDB ATLAS index page. 0 pdbx_atom_site_aniso_tls Data items in the PDBX_ATOM_SITE_ANISO_TLS category record details about the TLS contribution to anisotropic displacement parameters. Example 1 <PDBx:pdbx_atom_site_aniso_tlsCategory> <PDBx:pdbx_atom_site_aniso_tls id="1" tls_group_id="1"> <PDBx:U_tls11>2541</PDBx:U_tls11> <PDBx:U_tls12>676</PDBx:U_tls12> <PDBx:U_tls13>-827</PDBx:U_tls13> <PDBx:U_tls22>2835</PDBx:U_tls22> <PDBx:U_tls23>341</PDBx:U_tls23> <PDBx:U_tls33>3175</PDBx:U_tls33> <PDBx:auth_asym_id>A</PDBx:auth_asym_id> <PDBx:auth_atom_id>CB</PDBx:auth_atom_id> <PDBx:auth_comp_id>SER</PDBx:auth_comp_id> <PDBx:auth_seq_id>8</PDBx:auth_seq_id> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:pdbx_atom_site_aniso_tls> <PDBx:pdbx_atom_site_aniso_tls id="2" tls_group_id="1"> <PDBx:U_tls11>3708</PDBx:U_tls11> <PDBx:U_tls12>633</PDBx:U_tls12> <PDBx:U_tls13>-724</PDBx:U_tls13> <PDBx:U_tls22>3876</PDBx:U_tls22> <PDBx:U_tls23>342</PDBx:U_tls23> <PDBx:U_tls33>4181</PDBx:U_tls33> <PDBx:auth_asym_id>A</PDBx:auth_asym_id> <PDBx:auth_atom_id>OG</PDBx:auth_atom_id> <PDBx:auth_comp_id>SER</PDBx:auth_comp_id> <PDBx:auth_seq_id>8</PDBx:auth_seq_id> <PDBx:type_symbol>O</PDBx:type_symbol> </PDBx:pdbx_atom_site_aniso_tls> <PDBx:pdbx_atom_site_aniso_tls id="3" tls_group_id="1"> <PDBx:U_tls11>7054</PDBx:U_tls11> <PDBx:U_tls12>619</PDBx:U_tls12> <PDBx:U_tls13>-966</PDBx:U_tls13> <PDBx:U_tls22>7457</PDBx:U_tls22> <PDBx:U_tls23>344</PDBx:U_tls23> <PDBx:U_tls33>7553</PDBx:U_tls33> <PDBx:auth_asym_id>A</PDBx:auth_asym_id> <PDBx:auth_atom_id>C</PDBx:auth_atom_id> <PDBx:auth_comp_id>SER</PDBx:auth_comp_id> <PDBx:auth_seq_id>8</PDBx:auth_seq_id> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:pdbx_atom_site_aniso_tls> <PDBx:pdbx_atom_site_aniso_tls id="4" tls_group_id="1"> <PDBx:U_tls11>6837</PDBx:U_tls11> <PDBx:U_tls12>567</PDBx:U_tls12> <PDBx:U_tls13>-974</PDBx:U_tls13> <PDBx:U_tls22>7210</PDBx:U_tls22> <PDBx:U_tls23>341</PDBx:U_tls23> <PDBx:U_tls33>7184</PDBx:U_tls33> <PDBx:auth_asym_id>A</PDBx:auth_asym_id> <PDBx:auth_atom_id>O</PDBx:auth_atom_id> <PDBx:auth_comp_id>SER</PDBx:auth_comp_id> <PDBx:auth_seq_id>8</PDBx:auth_seq_id> <PDBx:type_symbol>O</PDBx:type_symbol> </PDBx:pdbx_atom_site_aniso_tls> <PDBx:pdbx_atom_site_aniso_tls id="5" tls_group_id="1"> <PDBx:U_tls11>5792</PDBx:U_tls11> <PDBx:U_tls12>538</PDBx:U_tls12> <PDBx:U_tls13>-778</PDBx:U_tls13> <PDBx:U_tls22>6180</PDBx:U_tls22> <PDBx:U_tls23>290</PDBx:U_tls23> <PDBx:U_tls33>6271</PDBx:U_tls33> <PDBx:auth_asym_id>A</PDBx:auth_asym_id> <PDBx:auth_atom_id>N</PDBx:auth_atom_id> <PDBx:auth_comp_id>SER</PDBx:auth_comp_id> <PDBx:auth_seq_id>8</PDBx:auth_seq_id> <PDBx:type_symbol>N</PDBx:type_symbol> </PDBx:pdbx_atom_site_aniso_tls> <PDBx:pdbx_atom_site_aniso_tls id="6" tls_group_id="1"> <PDBx:U_tls11>8440</PDBx:U_tls11> <PDBx:U_tls12>616</PDBx:U_tls12> <PDBx:U_tls13>-861</PDBx:U_tls13> <PDBx:U_tls22>8771</PDBx:U_tls22> <PDBx:U_tls23>331</PDBx:U_tls23> <PDBx:U_tls33>8935</PDBx:U_tls33> <PDBx:auth_asym_id>A</PDBx:auth_asym_id> <PDBx:auth_atom_id>CA</PDBx:auth_atom_id> <PDBx:auth_comp_id>SER</PDBx:auth_comp_id> <PDBx:auth_seq_id>8</PDBx:auth_seq_id> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:pdbx_atom_site_aniso_tls> </PDBx:pdbx_atom_site_aniso_tlsCategory> 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 0 1 1 1 1 1 pdbx_atom_site_aniso_tlsCategory This property indicates that datablock has a category holder pdbx_atom_site_aniso_tlsCategory. pdbx_atom_site_aniso_tlsCategory This property indicates that pdbx_atom_site_aniso_tlsCategory. has a category pdbx_atom_site_aniso_tls. pdbx_atom_site_aniso_tlsItem Abstract datatype property for pdbx_atom_site_aniso_tls items. reference_to_pdbx_atom_site_aniso_tls cross-reference to pdbx_atom_site_aniso_tls. referenced_by_pdbx_atom_site_aniso_tls cross-reference from pdbx_atom_site_aniso_tls. pdbx_atom_site_aniso_tls.PDB_ins_code This data item is a pointer to attribute pdbx_ins_code in category atom_site in the ATOM_SITE category. pdbx_atom_site_aniso_tls.U_tls11 The [1][1] element of the TLS contribution to the atomic displacement matrix U. The unique elements of the real symmetric matrix are entered by row. pdbx_atom_site_aniso_tls.U_tls12 The [1][2] element of the TLS contribution to the atomic displacement matrix U. The unique elements of the real symmetric matrix are entered by row. pdbx_atom_site_aniso_tls.U_tls13 The [1][3] element of the TLS contribution to the atomic displacement matrix U. The unique elements of the real symmetric matrix are entered by row. pdbx_atom_site_aniso_tls.U_tls22 The [2][2] element of the TLS contribution to the atomic displacement matrix U. The unique elements of the real symmetric matrix are entered by row. pdbx_atom_site_aniso_tls.U_tls23 The [2][3] element of the TLS contribution to the atomic displacement matrix U. The unique elements of the real symmetric matrix are entered by row. pdbx_atom_site_aniso_tls.U_tls33 The [3][3] element of the TLS contribution to the atomic displacement matrix U. The unique elements of the real symmetric matrix are entered by row. pdbx_atom_site_aniso_tls.auth_asym_id This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_atom_site_aniso_tls.auth_atom_id This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. pdbx_atom_site_aniso_tls.auth_comp_id This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_atom_site_aniso_tls.auth_seq_id This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_atom_site_aniso_tls.label_alt_id This data item is a pointer to attribute id in category atom_sites_alt in the ATOM_SITE category. pdbx_atom_site_aniso_tls.label_asym_id This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. pdbx_atom_site_aniso_tls.label_atom_id This data item is a pointer to attribute label_atom_id in category atom_site in the ATOM_SITE category. pdbx_atom_site_aniso_tls.label_comp_id This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. pdbx_atom_site_aniso_tls.label_seq_id This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. pdbx_atom_site_aniso_tls.type_symbol This data item is a pointer to attribute symbol in category atom_type in the ATOM_TYPE category. pdbx_atom_site_aniso_tls.id This data item is a pointer to attribute id in category atom_site in the ATOM_SITE category. pdbx_atom_site_aniso_tls.tls_group_id This data item identifies the TLS group membership for this atom. 0 pdbx_audit The PDBX_AUDIT holds current version information. 1 1 1 pdbx_auditCategory This property indicates that datablock has a category holder pdbx_auditCategory. pdbx_auditCategory This property indicates that pdbx_auditCategory. has a category pdbx_audit. pdbx_auditItem Abstract datatype property for pdbx_audit items. reference_to_pdbx_audit cross-reference to pdbx_audit. referenced_by_pdbx_audit cross-reference from pdbx_audit. pdbx_audit.current_version The value of attribute entry_id in category pdbx_audit identifies the data block. 1 pdbx_audit.entry_id The value of attribute entry_id in category pdbx_audit identifies the data block. BDL001 0 pdbx_audit_author Data items in the PDBX_AUDIT_AUTHOR category record details about the author(s) of the data block. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP <PDBx:pdbx_audit_authorCategory> <PDBx:pdbx_audit_author ordinal="1"> <PDBx:address> Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA</PDBx:address> <PDBx:name>Fitzgerald, Paula M.D.</PDBx:name> </PDBx:pdbx_audit_author> <PDBx:pdbx_audit_author ordinal="2"> <PDBx:address> Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA</PDBx:address> <PDBx:name>McKeever, Brian M.</PDBx:name> </PDBx:pdbx_audit_author> <PDBx:pdbx_audit_author ordinal="3"> <PDBx:address> Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA</PDBx:address> <PDBx:name>Van Middlesworth, J.F.</PDBx:name> </PDBx:pdbx_audit_author> <PDBx:pdbx_audit_author ordinal="4"> <PDBx:address> Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA</PDBx:address> <PDBx:name>Springer, James P.</PDBx:name> </PDBx:pdbx_audit_author> </PDBx:pdbx_audit_authorCategory> 0 1 1 1 1 pdbx_audit_authorCategory This property indicates that datablock has a category holder pdbx_audit_authorCategory. pdbx_audit_authorCategory This property indicates that pdbx_audit_authorCategory. has a category pdbx_audit_author. pdbx_audit_authorItem Abstract datatype property for pdbx_audit_author items. reference_to_pdbx_audit_author cross-reference to pdbx_audit_author. referenced_by_pdbx_audit_author cross-reference from pdbx_audit_author. pdbx_audit_author.address The address of an author of this data block. If there are multiple authors, attribute address in category pdbx_audit_author is looped with attribute name in category pdbx_audit_author. Department Institute Street City and postcode COUNTRY pdbx_audit_author.name The name of an author of this data block. If there are multiple authors, _pdbx_audit_author.name is looped with _pdbx_audit_author.address. The family name(s), followed by a comma and including any dynastic compoents, precedes the first name(s) or initial(s). Bleary, Percival R. O'Neil, F.K. Van den Bossche, G. Yang, D.-L. Simonov, Yu.A pdbx_audit_author.ordinal A unique sequential integer identifier for each author. 1 2 3 0 pdbx_audit_conform Data items in the PDBX_AUDIT_CONFORM category describe the dictionary versions against which the data names appearing in the current data block are conformant. Example 1 - Data file conforming to the current PDBx/mmCIF dictionary. <PDBx:pdbx_audit_conformCategory> <PDBx:pdbx_audit_conform dict_name="mmcif_pdbx.dic" dict_version="5.339"> <PDBx:dict_location>https://mmcif.wwpdb.org/dictionaries/ascii/mmcif_pdbx_v50.dic</PDBx:dict_location> </PDBx:pdbx_audit_conform> </PDBx:pdbx_audit_conformCategory> 0 1 1 1 pdbx_audit_conformCategory This property indicates that datablock has a category holder pdbx_audit_conformCategory. pdbx_audit_conformCategory This property indicates that pdbx_audit_conformCategory. has a category pdbx_audit_conform. pdbx_audit_conformItem Abstract datatype property for pdbx_audit_conform items. reference_to_pdbx_audit_conform cross-reference to pdbx_audit_conform. referenced_by_pdbx_audit_conform cross-reference from pdbx_audit_conform. pdbx_audit_conform.dict_location A file name or uniform resource locator (URL) for the dictionary to which the current data block conforms. pdbx_audit_conform.dict_name The dictionary name defining data names used in this file. pdbx_audit_conform.dict_version The version number of the dictionary to which the current data block conforms. 0 pdbx_audit_conform_extension Data items in the PDBX_AUDIT_CONFORM_EXTENSION category describe extension dictionary versions against which the data names appearing the current data block are conformant. Example 1 - Conforming to EMD V 1.0 extension dictionary. <PDBx:pdbx_audit_conform_extensionCategory> <PDBx:pdbx_audit_conform_extension extension_dict_name="EMD" extension_dict_version="1.0"> <PDBx:extension_dict_location>http://mmcif.wwpdb.org/dictionaries/ascii/mmcif_pdbx_v5_next.dic</PDBx:extension_dict_location> </PDBx:pdbx_audit_conform_extension> </PDBx:pdbx_audit_conform_extensionCategory> 0 1 1 1 pdbx_audit_conform_extensionCategory This property indicates that datablock has a category holder pdbx_audit_conform_extensionCategory. pdbx_audit_conform_extensionCategory This property indicates that pdbx_audit_conform_extensionCategory. has a category pdbx_audit_conform_extension. pdbx_audit_conform_extensionItem Abstract datatype property for pdbx_audit_conform_extension items. reference_to_pdbx_audit_conform_extension cross-reference to pdbx_audit_conform_extension. referenced_by_pdbx_audit_conform_extension cross-reference from pdbx_audit_conform_extension. pdbx_audit_conform_extension.extension_dict_location A file name or uniform resource locator (URL) for the file containing the extension dictionary. EMD An identifier for the extension dictionary to which the current data block conforms. pdbx_audit_conform_extension.extension_dict_version The version number of the extension dictionary to which the currrent data block conforms. 0 pdbx_audit_revision_category Data items in the PDBX_AUDIT_REVISION_CATEGORY category report the data categories associated with a PDBX_AUDIT_REVISION_HISTORY record. Example 1 <PDBx:pdbx_audit_revision_categoryCategory> <PDBx:pdbx_audit_revision_category data_content_type="Structure model" ordinal="1" revision_ordinal="1"> <PDBx:category>audit_author</PDBx:category> </PDBx:pdbx_audit_revision_category> <PDBx:pdbx_audit_revision_category data_content_type="Structure model" ordinal="2" revision_ordinal="1"> <PDBx:category>citation</PDBx:category> </PDBx:pdbx_audit_revision_category> <PDBx:pdbx_audit_revision_category data_content_type="Structure model" ordinal="3" revision_ordinal="1"> <PDBx:category>citation_author</PDBx:category> </PDBx:pdbx_audit_revision_category> <PDBx:pdbx_audit_revision_category data_content_type="Structure model" ordinal="4" revision_ordinal="2"> <PDBx:category>citation</PDBx:category> </PDBx:pdbx_audit_revision_category> </PDBx:pdbx_audit_revision_categoryCategory> 1 1 1 1 1 pdbx_audit_revision_categoryCategory This property indicates that datablock has a category holder pdbx_audit_revision_categoryCategory. pdbx_audit_revision_categoryCategory This property indicates that pdbx_audit_revision_categoryCategory. has a category pdbx_audit_revision_category. pdbx_audit_revision_categoryItem Abstract datatype property for pdbx_audit_revision_category items. reference_to_pdbx_audit_revision_category cross-reference to pdbx_audit_revision_category. referenced_by_pdbx_audit_revision_category cross-reference from pdbx_audit_revision_category. pdbx_audit_revision_category.category The category updated in the pdbx_audit_revision_category record. audit_author citation Structure model NMR restraints NMR shifts Structure factors Chemical component The type of file that the pdbx_audit_revision_history record refers to. Structure model pdbx_audit_revision_category.ordinal A unique identifier for the pdbx_audit_revision_category record. 1 pdbx_audit_revision_category.revision_ordinal A pointer to attribute ordinal in category pdbx_audit_revision_history 1 0 pdbx_audit_revision_details Data items in the PDBX_audit_revision_details category record descriptions of changes associated with PDBX_AUDIT_REVISION_HISTORY records. Example 1 <PDBx:pdbx_audit_revision_detailsCategory> <PDBx:pdbx_audit_revision_details data_content_type="Structure model" ordinal="1" revision_ordinal="1"> <PDBx:provider>repository</PDBx:provider> <PDBx:type>Initial release</PDBx:type> </PDBx:pdbx_audit_revision_details> <PDBx:pdbx_audit_revision_details data_content_type="Structure model" ordinal="2" revision_ordinal="7"> <PDBx:description>Remodeling of inhibitor</PDBx:description> <PDBx:provider>author</PDBx:provider> <PDBx:type>Coordinate replacement</PDBx:type> </PDBx:pdbx_audit_revision_details> </PDBx:pdbx_audit_revision_detailsCategory> 0 1 0 1 0 1 0 1 1 1 1 pdbx_audit_revision_detailsCategory This property indicates that datablock has a category holder pdbx_audit_revision_detailsCategory. pdbx_audit_revision_detailsCategory This property indicates that pdbx_audit_revision_detailsCategory. has a category pdbx_audit_revision_details. pdbx_audit_revision_detailsItem Abstract datatype property for pdbx_audit_revision_details items. reference_to_pdbx_audit_revision_details cross-reference to pdbx_audit_revision_details. referenced_by_pdbx_audit_revision_details cross-reference from pdbx_audit_revision_details. pdbx_audit_revision_details.description Additional details describing the revision. pdbx_audit_revision_details.details Further details describing the revision. repository author The provider of the revision. repository Initial release Coordinate replacement Obsolete Remediation A type classification of the revision Initial release Structure model NMR restraints NMR shifts Structure factors Chemical component The type of file that the pdbx_audit_revision_history record refers to. Structure model pdbx_audit_revision_details.ordinal A unique identifier for the pdbx_audit_revision_details record. 1 pdbx_audit_revision_details.revision_ordinal A pointer to attribute ordinal in category pdbx_audit_revision_history 1 0 pdbx_audit_revision_group Data items in the PDBX_AUDIT_revision_group category report the content groups associated with a PDBX_AUDIT_REVISION_HISTORY record. Example 1 <PDBx:pdbx_audit_revision_groupCategory> <PDBx:pdbx_audit_revision_group data_content_type="Structure model" ordinal="1" revision_ordinal="2"> <PDBx:group>citation</PDBx:group> </PDBx:pdbx_audit_revision_group> <PDBx:pdbx_audit_revision_group data_content_type="Structure model" ordinal="2" revision_ordinal="3"> <PDBx:group>sample</PDBx:group> </PDBx:pdbx_audit_revision_group> </PDBx:pdbx_audit_revision_groupCategory> 1 1 1 1 1 pdbx_audit_revision_groupCategory This property indicates that datablock has a category holder pdbx_audit_revision_groupCategory. pdbx_audit_revision_groupCategory This property indicates that pdbx_audit_revision_groupCategory. has a category pdbx_audit_revision_group. pdbx_audit_revision_groupItem Abstract datatype property for pdbx_audit_revision_group items. reference_to_pdbx_audit_revision_group cross-reference to pdbx_audit_revision_group. referenced_by_pdbx_audit_revision_group cross-reference from pdbx_audit_revision_group. Advisory Atomic model Author supporting evidence Data collection Data processing Database references Derived calculations Experimental data Experimental preparation Initial release Non-polymer description Other Polymer sequence Refinement description Structure summary Source and taxonomy Version format compliance The collection of categories updated with this revision. citation Structure model NMR restraints NMR shifts Structure factors Chemical component The type of file that the pdbx_audit_revision_history record refers to. Structure model pdbx_audit_revision_group.ordinal A unique identifier for the pdbx_audit_revision_group record. 1 pdbx_audit_revision_group.revision_ordinal A pointer to attribute ordinal in category pdbx_audit_revision_history 1 0 pdbx_audit_revision_history Data items in the PDBX_AUDIT_REVISION_HISTORY category record the revision history for a data entry. Example 1 <PDBx:pdbx_audit_revision_historyCategory> <PDBx:pdbx_audit_revision_history data_content_type="Structure model" ordinal="1"> <PDBx:internal_deposition_id>D_123456789</PDBx:internal_deposition_id> <PDBx:internal_version>4</PDBx:internal_version> <PDBx:major_revision>1</PDBx:major_revision> <PDBx:minor_revision>0</PDBx:minor_revision> <PDBx:revision_date>2017-03-01</PDBx:revision_date> </PDBx:pdbx_audit_revision_history> <PDBx:pdbx_audit_revision_history data_content_type="Structure model" ordinal="2"> <PDBx:internal_deposition_id>D_123456789</PDBx:internal_deposition_id> <PDBx:internal_version>6</PDBx:internal_version> <PDBx:major_revision>1</PDBx:major_revision> <PDBx:minor_revision>1</PDBx:minor_revision> <PDBx:revision_date>2017-03-08</PDBx:revision_date> </PDBx:pdbx_audit_revision_history> </PDBx:pdbx_audit_revision_historyCategory> 0 1 0 1 1 1 1 1 1 1 1 1 pdbx_audit_revision_historyCategory This property indicates that datablock has a category holder pdbx_audit_revision_historyCategory. pdbx_audit_revision_historyCategory This property indicates that pdbx_audit_revision_historyCategory. has a category pdbx_audit_revision_history. pdbx_audit_revision_historyItem Abstract datatype property for pdbx_audit_revision_history items. reference_to_pdbx_audit_revision_history cross-reference to pdbx_audit_revision_history. referenced_by_pdbx_audit_revision_history cross-reference from pdbx_audit_revision_history. pdbx_audit_revision_history.internal_deposition_id The deposition id that corresponds to this millestone file D_123456789 pdbx_audit_revision_history.internal_version An internal version number corresponding to millestone file 13 pdbx_audit_revision_history.major_revision The major version number of deposition release. 1 pdbx_audit_revision_history.minor_revision The minor version number of deposition release. 1 pdbx_audit_revision_history.revision_date The release date of the revision 2017-03-08 Structure model NMR restraints NMR shifts Structure factors Chemical component The type of file that the pdbx_audit_revision_history record refers to. Structure model pdbx_audit_revision_history.ordinal A unique identifier for the pdbx_audit_revision_history record. 1 0 pdbx_audit_revision_item Data items in the PDBX_AUDIT_REVISION_ITEM category report the data items associated with a PDBX_AUDIT_REVISION_HISTORY record. Example 1 <PDBx:pdbx_audit_revision_itemCategory> <PDBx:pdbx_audit_revision_item data_content_type="Structure model" ordinal="1" revision_ordinal="1"> <PDBx:item>_atom_site.type_symbol</PDBx:item> </PDBx:pdbx_audit_revision_item> </PDBx:pdbx_audit_revision_itemCategory> 1 1 1 1 1 pdbx_audit_revision_itemCategory This property indicates that datablock has a category holder pdbx_audit_revision_itemCategory. pdbx_audit_revision_itemCategory This property indicates that pdbx_audit_revision_itemCategory. has a category pdbx_audit_revision_item. pdbx_audit_revision_itemItem Abstract datatype property for pdbx_audit_revision_item items. reference_to_pdbx_audit_revision_item cross-reference to pdbx_audit_revision_item. referenced_by_pdbx_audit_revision_item cross-reference from pdbx_audit_revision_item. pdbx_audit_revision_item.item A high level explanation the author has provided for submitting a revision. _atom_site.type_symbol Structure model NMR restraints NMR shifts Structure factors Chemical component The type of file that the pdbx_audit_revision_history record refers to. Structure model pdbx_audit_revision_item.ordinal A unique identifier for the pdbx_audit_revision_item record. 1 pdbx_audit_revision_item.revision_ordinal A pointer to attribute ordinal in category pdbx_audit_revision_history 1 0 pdbx_audit_support Data items in the PDBX_AUDIT_SUPPORT category record details about funding support for the entry. Example 1 - <PDBx:pdbx_audit_supportCategory> <PDBx:pdbx_audit_support ordinal="1"> <PDBx:country>United States</PDBx:country> <PDBx:funding_organization>National Institutes of Health/National Institute of General Medical Sciences</PDBx:funding_organization> <PDBx:grant_number>1R01GM072999-01</PDBx:grant_number> </PDBx:pdbx_audit_support> </PDBx:pdbx_audit_supportCategory> 0 1 0 1 0 1 0 1 1 pdbx_audit_supportCategory This property indicates that datablock has a category holder pdbx_audit_supportCategory. pdbx_audit_supportCategory This property indicates that pdbx_audit_supportCategory. has a category pdbx_audit_support. pdbx_audit_supportItem Abstract datatype property for pdbx_audit_support items. reference_to_pdbx_audit_support cross-reference to pdbx_audit_support. referenced_by_pdbx_audit_support cross-reference from pdbx_audit_support. pdbx_audit_support.country The country/region providing the funding support for the entry. pdbx_audit_support.details Additional details regarding the funding of this entry pdbx_audit_support.funding_organization The name of the organization providing funding support for the entry. National Institutes of Health Wellcome Trust National Institutes of Health/National Institute of General Medical Sciences pdbx_audit_support.grant_number The grant number associated with this source of support. pdbx_audit_support.ordinal A unique sequential integer identifier for each source of support for this entry. 1 2 3 0 pdbx_bond_distance_limits This category provides a table of upper and lower distance limits used as criteria in determining covalent bonds. The table is organized by atom type pairs. Example 1 - Abbreviated bond distance limit table <PDBx:pdbx_bond_distance_limitsCategory> <PDBx:pdbx_bond_distance_limits atom_type_1="N" atom_type_2="Ag"> <PDBx:lower_limit>1.85</PDBx:lower_limit> <PDBx:upper_limit>2.70</PDBx:upper_limit> </PDBx:pdbx_bond_distance_limits> <PDBx:pdbx_bond_distance_limits atom_type_1="O" atom_type_2="Ag"> <PDBx:lower_limit>1.85</PDBx:lower_limit> <PDBx:upper_limit>2.70</PDBx:upper_limit> </PDBx:pdbx_bond_distance_limits> <PDBx:pdbx_bond_distance_limits atom_type_1="S" atom_type_2="Ag"> <PDBx:lower_limit>2.00</PDBx:lower_limit> <PDBx:upper_limit>3.00</PDBx:upper_limit> </PDBx:pdbx_bond_distance_limits> <PDBx:pdbx_bond_distance_limits atom_type_1="Al" atom_type_2="H"> <PDBx:lower_limit>1.35</PDBx:lower_limit> <PDBx:upper_limit>1.65</PDBx:upper_limit> </PDBx:pdbx_bond_distance_limits> <PDBx:pdbx_bond_distance_limits atom_type_1="As" atom_type_2="H"> <PDBx:lower_limit>1.20</PDBx:lower_limit> <PDBx:upper_limit>1.60</PDBx:upper_limit> </PDBx:pdbx_bond_distance_limits> <PDBx:pdbx_bond_distance_limits atom_type_1="N" atom_type_2="Au"> <PDBx:lower_limit>1.80</PDBx:lower_limit> <PDBx:upper_limit>2.80</PDBx:upper_limit> </PDBx:pdbx_bond_distance_limits> <PDBx:pdbx_bond_distance_limits atom_type_1="O" atom_type_2="Au"> <PDBx:lower_limit>1.80</PDBx:lower_limit> <PDBx:upper_limit>2.80</PDBx:upper_limit> </PDBx:pdbx_bond_distance_limits> <PDBx:pdbx_bond_distance_limits atom_type_1="S" atom_type_2="Au"> <PDBx:lower_limit>1.80</PDBx:lower_limit> <PDBx:upper_limit>3.00</PDBx:upper_limit> </PDBx:pdbx_bond_distance_limits> <PDBx:pdbx_bond_distance_limits atom_type_1="B" atom_type_2="B"> <PDBx:lower_limit>1.45</PDBx:lower_limit> <PDBx:upper_limit>1.95</PDBx:upper_limit> </PDBx:pdbx_bond_distance_limits> <PDBx:pdbx_bond_distance_limits atom_type_1="C" atom_type_2="B"> <PDBx:lower_limit>1.20</PDBx:lower_limit> <PDBx:upper_limit>1.85</PDBx:upper_limit> </PDBx:pdbx_bond_distance_limits> <PDBx:pdbx_bond_distance_limits atom_type_1="F" atom_type_2="B"> <PDBx:lower_limit>1.20</PDBx:lower_limit> <PDBx:upper_limit>1.75</PDBx:upper_limit> </PDBx:pdbx_bond_distance_limits> </PDBx:pdbx_bond_distance_limitsCategory> 1 1 1 1 1 1 pdbx_bond_distance_limitsCategory This property indicates that datablock has a category holder pdbx_bond_distance_limitsCategory. pdbx_bond_distance_limitsCategory This property indicates that pdbx_bond_distance_limitsCategory. has a category pdbx_bond_distance_limits. pdbx_bond_distance_limitsItem Abstract datatype property for pdbx_bond_distance_limits items. reference_to_pdbx_bond_distance_limits cross-reference to pdbx_bond_distance_limits. referenced_by_pdbx_bond_distance_limits cross-reference from pdbx_bond_distance_limits. pdbx_bond_distance_limits.lower_limit The lower bond distance limit. pdbx_bond_distance_limits.upper_limit The upper bond distance limit. pdbx_bond_distance_limits.atom_type_1 The first atom type defining the bond C N P pdbx_bond_distance_limits.atom_type_2 The first atom type defining the bond C N P 0 pdbx_branch_scheme The PDBX_BRANCH_SCHEME category provides residue level nomenclature mapping for branch chain entities. Example 1 - <PDBx:pdbx_branch_schemeCategory> <PDBx:pdbx_branch_scheme asym_id="B" entity_id="2" mon_id="NAG" num="1"> <PDBx:auth_asym_id>A</PDBx:auth_asym_id> <PDBx:auth_mon_id>NAG</PDBx:auth_mon_id> <PDBx:auth_seq_num>1592</PDBx:auth_seq_num> <PDBx:hetero>n</PDBx:hetero> <PDBx:pdb_asym_id>B</PDBx:pdb_asym_id> <PDBx:pdb_mon_id>NAG</PDBx:pdb_mon_id> <PDBx:pdb_seq_num>1</PDBx:pdb_seq_num> </PDBx:pdbx_branch_scheme> <PDBx:pdbx_branch_scheme asym_id="B" entity_id="2" mon_id="GAL" num="2"> <PDBx:auth_asym_id>A</PDBx:auth_asym_id> <PDBx:auth_mon_id>GAL</PDBx:auth_mon_id> <PDBx:auth_seq_num>1591</PDBx:auth_seq_num> <PDBx:hetero>n</PDBx:hetero> <PDBx:pdb_asym_id>B</PDBx:pdb_asym_id> <PDBx:pdb_mon_id>GAL</PDBx:pdb_mon_id> <PDBx:pdb_seq_num>2</PDBx:pdb_seq_num> </PDBx:pdbx_branch_scheme> <PDBx:pdbx_branch_scheme asym_id="B" entity_id="2" mon_id="FUC" num="3"> <PDBx:auth_asym_id>A</PDBx:auth_asym_id> <PDBx:auth_mon_id>FUC</PDBx:auth_mon_id> <PDBx:auth_seq_num>1590</PDBx:auth_seq_num> <PDBx:hetero>n</PDBx:hetero> <PDBx:pdb_asym_id>B</PDBx:pdb_asym_id> <PDBx:pdb_mon_id>FUC</PDBx:pdb_mon_id> <PDBx:pdb_seq_num>3</PDBx:pdb_seq_num> </PDBx:pdbx_branch_scheme> <PDBx:pdbx_branch_scheme asym_id="B" entity_id="2" mon_id="FUC" num="4"> <PDBx:auth_asym_id>A</PDBx:auth_asym_id> <PDBx:auth_mon_id>FUC</PDBx:auth_mon_id> <PDBx:auth_seq_num>1593</PDBx:auth_seq_num> <PDBx:hetero>n</PDBx:hetero> <PDBx:pdb_asym_id>B</PDBx:pdb_asym_id> <PDBx:pdb_mon_id>FUC</PDBx:pdb_mon_id> <PDBx:pdb_seq_num>4</PDBx:pdb_seq_num> </PDBx:pdbx_branch_scheme> </PDBx:pdbx_branch_schemeCategory> 0 1 0 1 0 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 pdbx_branch_schemeCategory This property indicates that datablock has a category holder pdbx_branch_schemeCategory. pdbx_branch_schemeCategory This property indicates that pdbx_branch_schemeCategory. has a category pdbx_branch_scheme. pdbx_branch_schemeItem Abstract datatype property for pdbx_branch_scheme items. reference_to_pdbx_branch_scheme cross-reference to pdbx_branch_scheme. referenced_by_pdbx_branch_scheme cross-reference from pdbx_branch_scheme. pdbx_branch_scheme.auth_asym_id This data item is a pointer to attribute pdbx_auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_branch_scheme.auth_mon_id This data item is a pointer to attribute pdbx_auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_branch_scheme.auth_seq_num This data item is a pointer to attribute pdbx_auth_seq_id in category atom_site in the ATOM_SITE category. no n yes y A flag to indicate whether this monomer in the entity is heterogeneous in sequence. pdbx_branch_scheme.pdb_asym_id This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_branch_scheme.pdb_ins_code This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. pdbx_branch_scheme.pdb_mon_id This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_branch_scheme.pdb_seq_num This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_branch_scheme.asym_id Pointer to attribute label_asym_id in category atom_site. 1 A 2B3 pdbx_branch_scheme.entity_id This data item is a pointer to attribute id in category entity in the ENTITY category. pdbx_branch_scheme.mon_id This data item is a pointer to attribute label_comp_id in category atom_site in the PDBX_ENTITY_BRANCH_LIST category. pdbx_branch_scheme.num This data item is a pointer to attribute num in category pdbx_entity_branch_list in the PDBX_ENTITY_BRANCH_LIST category. 0 pdbx_buffer Data items in the PDBX_BUFFER category record details of the sample buffer. 0 1 0 1 1 pdbx_bufferCategory This property indicates that datablock has a category holder pdbx_bufferCategory. pdbx_bufferCategory This property indicates that pdbx_bufferCategory. has a category pdbx_buffer. pdbx_bufferItem Abstract datatype property for pdbx_buffer items. reference_to_pdbx_buffer cross-reference to pdbx_buffer. referenced_by_pdbx_buffer cross-reference from pdbx_buffer. pdbx_buffer.details Any additional details to do with buffer. aerated pdbx_buffer.name The name of each buffer. Acetic acid pdbx_buffer.id The value of attribute id in category pdbx_buffer must uniquely identify the sample buffer. 0 pdbx_buffer_components Constituents of buffer in sample Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYL <PDBx:pdbx_buffer_componentsCategory> <PDBx:pdbx_buffer_components buffer_id="1" id="1"> <PDBx:conc>4 </PDBx:conc> <PDBx:details xsi:nil="true" /> <PDBx:name>NaCl</PDBx:name> <PDBx:volume>0.200 </PDBx:volume> </PDBx:pdbx_buffer_components> <PDBx:pdbx_buffer_components buffer_id="1" id="2"> <PDBx:conc>100</PDBx:conc> <PDBx:details xsi:nil="true" /> <PDBx:name>Acetic Acid</PDBx:name> <PDBx:volume>0.047 </PDBx:volume> </PDBx:pdbx_buffer_components> <PDBx:pdbx_buffer_components buffer_id="1" id="3"> <PDBx:conc>neat</PDBx:conc> <PDBx:details xsi:nil="true" /> <PDBx:name>water</PDBx:name> <PDBx:volume>0.700 </PDBx:volume> </PDBx:pdbx_buffer_components> </PDBx:pdbx_buffer_componentsCategory> 0 1 0 1 0 1 0 1 0 1 0 1 1 1 pdbx_buffer_componentsCategory This property indicates that datablock has a category holder pdbx_buffer_componentsCategory. pdbx_buffer_componentsCategory This property indicates that pdbx_buffer_componentsCategory. has a category pdbx_buffer_components. pdbx_buffer_componentsItem Abstract datatype property for pdbx_buffer_components items. reference_to_pdbx_buffer_components cross-reference to pdbx_buffer_components. referenced_by_pdbx_buffer_components cross-reference from pdbx_buffer_components. pdbx_buffer_components.conc The millimolar concentration of buffer component. 200 % mM mg/mL M g/L The concentration units of the component. mg/mL for mg per milliliter mM for millimolar % for percent by volume pdbx_buffer_components.details Any additional details to do with buffer composition. pH adjusted with NaOH pdbx_buffer_components.isotopic_labeling The isotopic composition of each component, including the % labeling level, if known. For example: 1. Uniform (random) labeling with 15N: U-15N 2. Uniform (random) labeling with 13C, 15N at known labeling levels: U-95% 13C;U-98% 15N 3. Residue selective labeling: U-95% 15N-Thymine 4. Site specific labeling: 95% 13C-Ala18, 5. Natural abundance labeling in an otherwise uniformly labled biomolecule is designated by NA: U-13C; NA-K,H U-15N U-13C U-15N,13C U-2H other pdbx_buffer_components.name The name of each buffer component. Acetic acid pdbx_buffer_components.volume The volume of buffer component. 0.200 pdbx_buffer_components.buffer_id This data item is a pointer to attribute id in category pdbx_buffer in the BUFFER category. pdbx_buffer_components.id The value of attribute id in category pdbx_buffer_components must uniquely identify a component of the buffer. 0 pdbx_chain_remapping When producing a biological assembly model file, data items in the pdbx_chain_remapping provide a mapping from the entity in original model file to this data file. Example 1 - 6vjo <PDBx:pdbx_chain_remappingCategory> <PDBx:pdbx_chain_remapping entity_id="1" label_asym_id="A"> <PDBx:applied_operations>1</PDBx:applied_operations> <PDBx:auth_asym_id>A</PDBx:auth_asym_id> <PDBx:orig_auth_asym_id>A</PDBx:orig_auth_asym_id> <PDBx:orig_label_asym_id>A</PDBx:orig_label_asym_id> </PDBx:pdbx_chain_remapping> <PDBx:pdbx_chain_remapping entity_id="2" label_asym_id="B"> <PDBx:applied_operations>1</PDBx:applied_operations> <PDBx:auth_asym_id>B</PDBx:auth_asym_id> <PDBx:orig_auth_asym_id>B</PDBx:orig_auth_asym_id> <PDBx:orig_label_asym_id>B</PDBx:orig_label_asym_id> </PDBx:pdbx_chain_remapping> <PDBx:pdbx_chain_remapping entity_id="1" label_asym_id="A_2"> <PDBx:applied_operations>2</PDBx:applied_operations> <PDBx:auth_asym_id>A_2</PDBx:auth_asym_id> <PDBx:orig_auth_asym_id>A</PDBx:orig_auth_asym_id> <PDBx:orig_label_asym_id>A</PDBx:orig_label_asym_id> </PDBx:pdbx_chain_remapping> <PDBx:pdbx_chain_remapping entity_id="2" label_asym_id="B_2"> <PDBx:applied_operations>2</PDBx:applied_operations> <PDBx:auth_asym_id>B_2</PDBx:auth_asym_id> <PDBx:orig_auth_asym_id>B</PDBx:orig_auth_asym_id> <PDBx:orig_label_asym_id>B</PDBx:orig_label_asym_id> </PDBx:pdbx_chain_remapping> <PDBx:pdbx_chain_remapping entity_id="1" label_asym_id="A_3"> <PDBx:applied_operations>3</PDBx:applied_operations> <PDBx:auth_asym_id>A_3</PDBx:auth_asym_id> <PDBx:orig_auth_asym_id>A</PDBx:orig_auth_asym_id> <PDBx:orig_label_asym_id>A</PDBx:orig_label_asym_id> </PDBx:pdbx_chain_remapping> <PDBx:pdbx_chain_remapping entity_id="2" label_asym_id="B_3"> <PDBx:applied_operations>3</PDBx:applied_operations> <PDBx:auth_asym_id>B_3</PDBx:auth_asym_id> <PDBx:orig_auth_asym_id>B</PDBx:orig_auth_asym_id> <PDBx:orig_label_asym_id>B</PDBx:orig_label_asym_id> </PDBx:pdbx_chain_remapping> <PDBx:pdbx_chain_remapping entity_id="3" label_asym_id="C"> <PDBx:applied_operations>1</PDBx:applied_operations> <PDBx:auth_asym_id>A</PDBx:auth_asym_id> <PDBx:orig_auth_asym_id>A</PDBx:orig_auth_asym_id> <PDBx:orig_label_asym_id>C</PDBx:orig_label_asym_id> </PDBx:pdbx_chain_remapping> <PDBx:pdbx_chain_remapping entity_id="3" label_asym_id="D"> <PDBx:applied_operations>1</PDBx:applied_operations> <PDBx:auth_asym_id>B</PDBx:auth_asym_id> <PDBx:orig_auth_asym_id>B</PDBx:orig_auth_asym_id> <PDBx:orig_label_asym_id>D</PDBx:orig_label_asym_id> </PDBx:pdbx_chain_remapping> <PDBx:pdbx_chain_remapping entity_id="3" label_asym_id="C_2"> <PDBx:applied_operations>2</PDBx:applied_operations> <PDBx:auth_asym_id>A_2</PDBx:auth_asym_id> <PDBx:orig_auth_asym_id>A</PDBx:orig_auth_asym_id> <PDBx:orig_label_asym_id>C</PDBx:orig_label_asym_id> </PDBx:pdbx_chain_remapping> <PDBx:pdbx_chain_remapping entity_id="3" label_asym_id="D_2"> <PDBx:applied_operations>2</PDBx:applied_operations> <PDBx:auth_asym_id>B_2</PDBx:auth_asym_id> <PDBx:orig_auth_asym_id>B</PDBx:orig_auth_asym_id> <PDBx:orig_label_asym_id>D</PDBx:orig_label_asym_id> </PDBx:pdbx_chain_remapping> <PDBx:pdbx_chain_remapping entity_id="3" label_asym_id="C_3"> <PDBx:applied_operations>3</PDBx:applied_operations> <PDBx:auth_asym_id>A_3</PDBx:auth_asym_id> <PDBx:orig_auth_asym_id>A</PDBx:orig_auth_asym_id> <PDBx:orig_label_asym_id>C</PDBx:orig_label_asym_id> </PDBx:pdbx_chain_remapping> <PDBx:pdbx_chain_remapping entity_id="3" label_asym_id="D_3"> <PDBx:applied_operations>3</PDBx:applied_operations> <PDBx:auth_asym_id>B_3</PDBx:auth_asym_id> <PDBx:orig_auth_asym_id>B</PDBx:orig_auth_asym_id> <PDBx:orig_label_asym_id>D</PDBx:orig_label_asym_id> </PDBx:pdbx_chain_remapping> </PDBx:pdbx_chain_remappingCategory> 1 1 1 1 1 1 1 1 1 1 pdbx_chain_remappingCategory This property indicates that datablock has a category holder pdbx_chain_remappingCategory. pdbx_chain_remappingCategory This property indicates that pdbx_chain_remappingCategory. has a category pdbx_chain_remapping. pdbx_chain_remappingItem Abstract datatype property for pdbx_chain_remapping items. reference_to_pdbx_chain_remapping cross-reference to pdbx_chain_remapping. referenced_by_pdbx_chain_remapping cross-reference from pdbx_chain_remapping. pdbx_chain_remapping.applied_operations The set of operations identified pdbx_struct_oper_list.id that were applied to original atom_site coordinates to produce the coordinates in atom_site in this data block. pdbx_chain_remapping.auth_asym_id An alternative identifier for attribute label_asym_id in category atom_site. Frequently the chain id. pdbx_chain_remapping.orig_auth_asym_id An alternative identifier for attribute label_asym_id in category atom_site in the original model file. Frequently the author's chain id. pdbx_chain_remapping.orig_label_asym_id This data item is a pointer to attribute id in category struct_asym in the STRUCT_ASYM category in the original model file. pdbx_chain_remapping.entity_id Identifies an attribute id in category entity in this data block. pdbx_chain_remapping.label_asym_id This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. 0 pdbx_chem_comp_atom_edit Data items in the PDBX_CHEM_COMP_ATOM_EDIT category provide atom level editing instructions to be applied to imported chemical components. Example 1 - <PDBx:pdbx_chem_comp_atom_editCategory> <PDBx:pdbx_chem_comp_atom_edit ordinal="1"> <PDBx:atom_id>HN2</PDBx:atom_id> <PDBx:comp_id>LYS</PDBx:comp_id> <PDBx:edit_op>DELETE</PDBx:edit_op> </PDBx:pdbx_chem_comp_atom_edit> </PDBx:pdbx_chem_comp_atom_editCategory> 1 1 1 1 1 1 0 1 1 1 1 pdbx_chem_comp_atom_editCategory This property indicates that datablock has a category holder pdbx_chem_comp_atom_editCategory. pdbx_chem_comp_atom_editCategory This property indicates that pdbx_chem_comp_atom_editCategory. has a category pdbx_chem_comp_atom_edit. pdbx_chem_comp_atom_editItem Abstract datatype property for pdbx_chem_comp_atom_edit items. reference_to_pdbx_chem_comp_atom_edit cross-reference to pdbx_chem_comp_atom_edit. referenced_by_pdbx_chem_comp_atom_edit cross-reference from pdbx_chem_comp_atom_edit. pdbx_chem_comp_atom_edit.atom_id The identifier for the target atom in imported component to be edited. pdbx_chem_comp_atom_edit.comp_id This data item is a pointer to attribute comp_id in category pdbx_chem_comp_import in the CHEM_COMP category. pdbx_chem_comp_atom_edit.edit_atom_id The identifier for the edited atom in the generated component. pdbx_chem_comp_atom_edit.edit_atom_value The value for the edited atomic property value in the generated component. RENAME DELETE ADD CHARGE PARTIAL_CHARGE MODEL_CARTN_X MODEL_CARTN_Y MODEL_CARTN_Z STEREO_CONFIG AROMATIC_FLAG The operation applied to the named imported component. pdbx_chem_comp_atom_edit.ordinal This data item uniquely identifies and orders each atom edit instruction. 0 pdbx_chem_comp_atom_feature Data items in the PDBX_CHEM_COMP_ATOM_FEATURE category provide a selected list of atom level features for the chemical component. Example 1 - <PDBx:pdbx_chem_comp_atom_featureCategory> <PDBx:pdbx_chem_comp_atom_feature atom_id="N" comp_id="LYS" feature_type="NT"></PDBx:pdbx_chem_comp_atom_feature> <PDBx:pdbx_chem_comp_atom_feature atom_id="C" comp_id="LYS" feature_type="CT"></PDBx:pdbx_chem_comp_atom_feature> <PDBx:pdbx_chem_comp_atom_feature atom_id="CA" comp_id="LYS" feature_type="CPA"></PDBx:pdbx_chem_comp_atom_feature> </PDBx:pdbx_chem_comp_atom_featureCategory> 1 1 1 pdbx_chem_comp_atom_featureCategory This property indicates that datablock has a category holder pdbx_chem_comp_atom_featureCategory. pdbx_chem_comp_atom_featureCategory This property indicates that pdbx_chem_comp_atom_featureCategory. has a category pdbx_chem_comp_atom_feature. pdbx_chem_comp_atom_featureItem Abstract datatype property for pdbx_chem_comp_atom_feature items. reference_to_pdbx_chem_comp_atom_feature cross-reference to pdbx_chem_comp_atom_feature. referenced_by_pdbx_chem_comp_atom_feature cross-reference from pdbx_chem_comp_atom_feature. pdbx_chem_comp_atom_feature.atom_id The identifier for the target atom to which the feature is assigned. pdbx_chem_comp_atom_feature.comp_id This data item is a pointer to attribute comp_id in category pdbx_chem_comp_import in the CHEM_COMP category. CT NT 5PT 3PT CPA CNA The feature assigned to this atom. 0 pdbx_chem_comp_atom_related PDBX_CHEM_COMP_ATOM_RELATED provides atom level nomenclature mapping between two related chemical components. Example 1 - <PDBx:pdbx_chem_comp_atom_relatedCategory> <PDBx:pdbx_chem_comp_atom_related comp_id="SGN" ordinal="1" related_comp_id="GLC"> <PDBx:atom_id>C1</PDBx:atom_id> <PDBx:related_atom_id>C1</PDBx:related_atom_id> <PDBx:related_type>Carbohydrate core</PDBx:related_type> </PDBx:pdbx_chem_comp_atom_related> <PDBx:pdbx_chem_comp_atom_related comp_id="SGN" ordinal="2" related_comp_id="GLC"> <PDBx:atom_id>C2</PDBx:atom_id> <PDBx:related_atom_id>C2</PDBx:related_atom_id> <PDBx:related_type>Carbohydrate core</PDBx:related_type> </PDBx:pdbx_chem_comp_atom_related> <PDBx:pdbx_chem_comp_atom_related comp_id="SGN" ordinal="3" related_comp_id="GLC"> <PDBx:atom_id>C3</PDBx:atom_id> <PDBx:related_atom_id>C3</PDBx:related_atom_id> <PDBx:related_type>Carbohydrate core</PDBx:related_type> </PDBx:pdbx_chem_comp_atom_related> <PDBx:pdbx_chem_comp_atom_related comp_id="SGN" ordinal="4" related_comp_id="GLC"> <PDBx:atom_id>C4</PDBx:atom_id> <PDBx:related_atom_id>C4</PDBx:related_atom_id> <PDBx:related_type>Carbohydrate core</PDBx:related_type> </PDBx:pdbx_chem_comp_atom_related> <PDBx:pdbx_chem_comp_atom_related comp_id="SGN" ordinal="5" related_comp_id="GLC"> <PDBx:atom_id>C5</PDBx:atom_id> <PDBx:related_atom_id>C5</PDBx:related_atom_id> <PDBx:related_type>Carbohydrate core</PDBx:related_type> </PDBx:pdbx_chem_comp_atom_related> <PDBx:pdbx_chem_comp_atom_related comp_id="SGN" ordinal="6" related_comp_id="GLC"> <PDBx:atom_id>C6</PDBx:atom_id> <PDBx:related_atom_id>C6</PDBx:related_atom_id> <PDBx:related_type>Carbohydrate core</PDBx:related_type> </PDBx:pdbx_chem_comp_atom_related> <PDBx:pdbx_chem_comp_atom_related comp_id="SGN" ordinal="7" related_comp_id="GLC"> <PDBx:atom_id>N</PDBx:atom_id> <PDBx:related_type>Carbohydrate core</PDBx:related_type> </PDBx:pdbx_chem_comp_atom_related> <PDBx:pdbx_chem_comp_atom_related comp_id="SGN" ordinal="8" related_comp_id="GLC"> <PDBx:atom_id>O1</PDBx:atom_id> <PDBx:related_atom_id>O1</PDBx:related_atom_id> <PDBx:related_type>Carbohydrate core</PDBx:related_type> </PDBx:pdbx_chem_comp_atom_related> <PDBx:pdbx_chem_comp_atom_related comp_id="SGN" ordinal="9" related_comp_id="GLC"> <PDBx:atom_id>O3</PDBx:atom_id> <PDBx:related_atom_id>O3</PDBx:related_atom_id> <PDBx:related_type>Carbohydrate core</PDBx:related_type> </PDBx:pdbx_chem_comp_atom_related> <PDBx:pdbx_chem_comp_atom_related comp_id="SGN" ordinal="10" related_comp_id="GLC"> <PDBx:atom_id>O4</PDBx:atom_id> <PDBx:related_atom_id>O4</PDBx:related_atom_id> <PDBx:related_type>Carbohydrate core</PDBx:related_type> </PDBx:pdbx_chem_comp_atom_related> <PDBx:pdbx_chem_comp_atom_related comp_id="SGN" ordinal="11" related_comp_id="GLC"> <PDBx:atom_id>O5</PDBx:atom_id> <PDBx:related_atom_id>O5</PDBx:related_atom_id> <PDBx:related_type>Carbohydrate core</PDBx:related_type> </PDBx:pdbx_chem_comp_atom_related> <PDBx:pdbx_chem_comp_atom_related comp_id="SGN" ordinal="12" related_comp_id="GLC"> <PDBx:atom_id>O6</PDBx:atom_id> <PDBx:related_atom_id>O6</PDBx:related_atom_id> <PDBx:related_type>Carbohydrate core</PDBx:related_type> </PDBx:pdbx_chem_comp_atom_related> <PDBx:pdbx_chem_comp_atom_related comp_id="SGN" ordinal="13" related_comp_id="GLC"> <PDBx:atom_id>S1</PDBx:atom_id> <PDBx:related_type>Carbohydrate core</PDBx:related_type> </PDBx:pdbx_chem_comp_atom_related> <PDBx:pdbx_chem_comp_atom_related comp_id="SGN" ordinal="14" related_comp_id="GLC"> <PDBx:atom_id>O1S</PDBx:atom_id> <PDBx:related_type>Carbohydrate core</PDBx:related_type> </PDBx:pdbx_chem_comp_atom_related> <PDBx:pdbx_chem_comp_atom_related comp_id="SGN" ordinal="15" related_comp_id="GLC"> <PDBx:atom_id>O2S</PDBx:atom_id> <PDBx:related_type>Carbohydrate core</PDBx:related_type> </PDBx:pdbx_chem_comp_atom_related> <PDBx:pdbx_chem_comp_atom_related comp_id="SGN" ordinal="16" related_comp_id="GLC"> <PDBx:atom_id>O3S</PDBx:atom_id> <PDBx:related_type>Carbohydrate core</PDBx:related_type> </PDBx:pdbx_chem_comp_atom_related> <PDBx:pdbx_chem_comp_atom_related comp_id="SGN" ordinal="17" related_comp_id="GLC"> <PDBx:atom_id>S2</PDBx:atom_id> <PDBx:related_type>Carbohydrate core</PDBx:related_type> </PDBx:pdbx_chem_comp_atom_related> <PDBx:pdbx_chem_comp_atom_related comp_id="SGN" ordinal="18" related_comp_id="GLC"> <PDBx:atom_id>O4S</PDBx:atom_id> <PDBx:related_type>Carbohydrate core</PDBx:related_type> </PDBx:pdbx_chem_comp_atom_related> <PDBx:pdbx_chem_comp_atom_related comp_id="SGN" ordinal="19" related_comp_id="GLC"> <PDBx:atom_id>O5S</PDBx:atom_id> <PDBx:related_type>Carbohydrate core</PDBx:related_type> </PDBx:pdbx_chem_comp_atom_related> <PDBx:pdbx_chem_comp_atom_related comp_id="SGN" ordinal="20" related_comp_id="GLC"> <PDBx:atom_id>O6S</PDBx:atom_id> <PDBx:related_type>Carbohydrate core</PDBx:related_type> </PDBx:pdbx_chem_comp_atom_related> <PDBx:pdbx_chem_comp_atom_related comp_id="SGN" ordinal="21" related_comp_id="GLC"> <PDBx:atom_id>H1</PDBx:atom_id> <PDBx:related_atom_id>H1</PDBx:related_atom_id> <PDBx:related_type>Carbohydrate core</PDBx:related_type> </PDBx:pdbx_chem_comp_atom_related> <PDBx:pdbx_chem_comp_atom_related comp_id="SGN" ordinal="22" related_comp_id="GLC"> <PDBx:atom_id>H2</PDBx:atom_id> <PDBx:related_atom_id>H2</PDBx:related_atom_id> <PDBx:related_type>Carbohydrate core</PDBx:related_type> </PDBx:pdbx_chem_comp_atom_related> <PDBx:pdbx_chem_comp_atom_related comp_id="SGN" ordinal="23" related_comp_id="GLC"> <PDBx:atom_id>H3</PDBx:atom_id> <PDBx:related_atom_id>H3</PDBx:related_atom_id> <PDBx:related_type>Carbohydrate core</PDBx:related_type> </PDBx:pdbx_chem_comp_atom_related> <PDBx:pdbx_chem_comp_atom_related comp_id="SGN" ordinal="24" related_comp_id="GLC"> <PDBx:atom_id>H4</PDBx:atom_id> <PDBx:related_atom_id>H4</PDBx:related_atom_id> <PDBx:related_type>Carbohydrate core</PDBx:related_type> </PDBx:pdbx_chem_comp_atom_related> <PDBx:pdbx_chem_comp_atom_related comp_id="SGN" ordinal="25" related_comp_id="GLC"> <PDBx:atom_id>H5</PDBx:atom_id> <PDBx:related_atom_id>H5</PDBx:related_atom_id> <PDBx:related_type>Carbohydrate core</PDBx:related_type> </PDBx:pdbx_chem_comp_atom_related> <PDBx:pdbx_chem_comp_atom_related comp_id="SGN" ordinal="26" related_comp_id="GLC"> <PDBx:atom_id>H61</PDBx:atom_id> <PDBx:related_atom_id>H61</PDBx:related_atom_id> <PDBx:related_type>Carbohydrate core</PDBx:related_type> </PDBx:pdbx_chem_comp_atom_related> <PDBx:pdbx_chem_comp_atom_related comp_id="SGN" ordinal="27" related_comp_id="GLC"> <PDBx:atom_id>H62</PDBx:atom_id> <PDBx:related_atom_id>H62</PDBx:related_atom_id> <PDBx:related_type>Carbohydrate core</PDBx:related_type> </PDBx:pdbx_chem_comp_atom_related> <PDBx:pdbx_chem_comp_atom_related comp_id="SGN" ordinal="28" related_comp_id="GLC"> <PDBx:atom_id>HN</PDBx:atom_id> <PDBx:related_type>Carbohydrate core</PDBx:related_type> </PDBx:pdbx_chem_comp_atom_related> <PDBx:pdbx_chem_comp_atom_related comp_id="SGN" ordinal="29" related_comp_id="GLC"> <PDBx:atom_id>HO1</PDBx:atom_id> <PDBx:related_atom_id>HO1</PDBx:related_atom_id> <PDBx:related_type>Carbohydrate core</PDBx:related_type> </PDBx:pdbx_chem_comp_atom_related> <PDBx:pdbx_chem_comp_atom_related comp_id="SGN" ordinal="30" related_comp_id="GLC"> <PDBx:atom_id>HO3</PDBx:atom_id> <PDBx:related_atom_id>HO3</PDBx:related_atom_id> <PDBx:related_type>Carbohydrate core</PDBx:related_type> </PDBx:pdbx_chem_comp_atom_related> <PDBx:pdbx_chem_comp_atom_related comp_id="SGN" ordinal="31" related_comp_id="GLC"> <PDBx:atom_id>HO4</PDBx:atom_id> <PDBx:related_atom_id>HO4</PDBx:related_atom_id> <PDBx:related_type>Carbohydrate core</PDBx:related_type> </PDBx:pdbx_chem_comp_atom_related> <PDBx:pdbx_chem_comp_atom_related comp_id="SGN" ordinal="32" related_comp_id="GLC"> <PDBx:atom_id>HOS3</PDBx:atom_id> <PDBx:related_type>Carbohydrate core</PDBx:related_type> </PDBx:pdbx_chem_comp_atom_related> <PDBx:pdbx_chem_comp_atom_related comp_id="SGN" ordinal="33" related_comp_id="GLC"> <PDBx:atom_id>HOS6</PDBx:atom_id> <PDBx:related_type>Carbohydrate core</PDBx:related_type> </PDBx:pdbx_chem_comp_atom_related> </PDBx:pdbx_chem_comp_atom_relatedCategory> 1 1 0 1 1 1 1 1 1 pdbx_chem_comp_atom_relatedCategory This property indicates that datablock has a category holder pdbx_chem_comp_atom_relatedCategory. pdbx_chem_comp_atom_relatedCategory This property indicates that pdbx_chem_comp_atom_relatedCategory. has a category pdbx_chem_comp_atom_related. pdbx_chem_comp_atom_relatedItem Abstract datatype property for pdbx_chem_comp_atom_related items. reference_to_pdbx_chem_comp_atom_related cross-reference to pdbx_chem_comp_atom_related. referenced_by_pdbx_chem_comp_atom_related cross-reference from pdbx_chem_comp_atom_related. pdbx_chem_comp_atom_related.atom_id The atom identifier/name for the atom mapping pdbx_chem_comp_atom_related.related_atom_id The atom identifier/name for the atom mapping in the related chemical component Carbohydrate core Precursor Describes the type of relationship pdbx_chem_comp_atom_related.comp_id The chemical component for which this relationship applies. pdbx_chem_comp_atom_related.ordinal An ordinal index for this category 1 2 pdbx_chem_comp_atom_related.related_comp_id The related chemical component for which this chemical component is based. 0 pdbx_chem_comp_audit Data items in the PDBX_CHEM_COMP_AUDIT category records the status and tracking information for this component. Example 1 - <PDBx:pdbx_chem_comp_auditCategory> <PDBx:pdbx_chem_comp_audit action_type="Create componenet" comp_id="ATP" date="2007-12-01"> <PDBx:annotator>JY</PDBx:annotator> <PDBx:processing_site>RCSB</PDBx:processing_site> </PDBx:pdbx_chem_comp_audit> <PDBx:pdbx_chem_comp_audit action_type="Modify leaving atom flag" comp_id="ATP" date="2008-10-03"> <PDBx:annotator>CS</PDBx:annotator> <PDBx:processing_site>RCSB</PDBx:processing_site> </PDBx:pdbx_chem_comp_audit> <PDBx:pdbx_chem_comp_audit action_type="Modify synonyms" comp_id="ATP" date="2009-07-03"> <PDBx:annotator>MZ</PDBx:annotator> <PDBx:processing_site>RCSB</PDBx:processing_site> </PDBx:pdbx_chem_comp_audit> </PDBx:pdbx_chem_comp_auditCategory> 0 1 0 1 0 1 1 1 1 pdbx_chem_comp_auditCategory This property indicates that datablock has a category holder pdbx_chem_comp_auditCategory. pdbx_chem_comp_auditCategory This property indicates that pdbx_chem_comp_auditCategory. has a category pdbx_chem_comp_audit. pdbx_chem_comp_auditItem Abstract datatype property for pdbx_chem_comp_audit items. reference_to_pdbx_chem_comp_audit cross-reference to pdbx_chem_comp_audit. referenced_by_pdbx_chem_comp_audit cross-reference from pdbx_chem_comp_audit. pdbx_chem_comp_audit.annotator The initials of the annotator creating of modifying the component. JO SJ KB pdbx_chem_comp_audit.details Additional details decribing this change. Added C14 as a leaving atom. pdbx_chem_comp_audit.processing_site An identifier for the wwPDB site creating or modifying the component. RCSB PDBE PDBJ BMRB PDBC Create component Modify name Modify formula Modify synonyms Modify linking type Modify internal type Modify parent residue Modify processing site Modify subcomponent list Modify one letter code Modify model coordinates code Modify formal charge Modify atom id Modify charge Modify aromatic_flag Modify leaving atom flag Modify component atom id Modify component comp_id Modify value order Modify descriptor Modify identifier Modify coordinates Modify backbone Other modification Obsolete component Initial release The action associated with this audit record. pdbx_chem_comp_audit.comp_id This data item is a pointer to attribute id in category chem_comp in the CHEM_COMP category. pdbx_chem_comp_audit.date The date associated with this audit record. 0 pdbx_chem_comp_bond_edit Data items in the PDBX_CHEM_COMP_BOND_EDIT category provide bond level editing instructions to be applied to imported chemical components. Example 1 - <PDBx:pdbx_chem_comp_bond_editCategory> <PDBx:pdbx_chem_comp_bond_edit atom_id_1="OXT" atom_id_2="HXT" comp_id="LYS" edit_op="DELETE"> <PDBx:ordinal>1</PDBx:ordinal> </PDBx:pdbx_chem_comp_bond_edit> </PDBx:pdbx_chem_comp_bond_editCategory> 0 1 1 1 1 1 1 1 pdbx_chem_comp_bond_editCategory This property indicates that datablock has a category holder pdbx_chem_comp_bond_editCategory. pdbx_chem_comp_bond_editCategory This property indicates that pdbx_chem_comp_bond_editCategory. has a category pdbx_chem_comp_bond_edit. pdbx_chem_comp_bond_editItem Abstract datatype property for pdbx_chem_comp_bond_edit items. reference_to_pdbx_chem_comp_bond_edit cross-reference to pdbx_chem_comp_bond_edit. referenced_by_pdbx_chem_comp_bond_edit cross-reference from pdbx_chem_comp_bond_edit. pdbx_chem_comp_bond_edit.edit_bond_value The value for the edited bond property value in the generated component. pdbx_chem_comp_bond_edit.ordinal This data item uniquely identifies and orders each bond edit instruction. pdbx_chem_comp_bond_edit.atom_id_1 The identifier for the first atom in the target bond in imported component. pdbx_chem_comp_bond_edit.atom_id_2 The identifier for the second atom in the target bond in imported component. pdbx_chem_comp_bond_edit.comp_id This data item is a pointer to attribute comp_id in category pdbx_chem_comp_import in the CHEM_COMP category. DELETE ADD VALUE_ORDER VALUE_DIST STEREO_CONFIG AROMATIC_FLAG The operation or assignment applied to the named imported component. 0 pdbx_chem_comp_depositor_info Data items in the PDBX_CHEM_COMP_DEPOSITOR_INFO category record additional details provided by depositors about deposited chemical components. Example 1 - <PDBx:pdbx_chem_comp_depositor_infoCategory> <PDBx:pdbx_chem_comp_depositor_info ordinal="1"> <PDBx:alt_comp_id xsi:nil="true" /> <PDBx:comp_id>GNC</PDBx:comp_id> <PDBx:descriptor>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O</PDBx:descriptor> <PDBx:descriptor_type>SMILES</PDBx:descriptor_type> <PDBx:formula>C8 H15 N O6</PDBx:formula> <PDBx:name>N-acetyl-beta-D-glucosamine</PDBx:name> </PDBx:pdbx_chem_comp_depositor_info> </PDBx:pdbx_chem_comp_depositor_infoCategory> 0 1 1 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 pdbx_chem_comp_depositor_infoCategory This property indicates that datablock has a category holder pdbx_chem_comp_depositor_infoCategory. pdbx_chem_comp_depositor_infoCategory This property indicates that pdbx_chem_comp_depositor_infoCategory. has a category pdbx_chem_comp_depositor_info. pdbx_chem_comp_depositor_infoItem Abstract datatype property for pdbx_chem_comp_depositor_info items. reference_to_pdbx_chem_comp_depositor_info cross-reference to pdbx_chem_comp_depositor_info. referenced_by_pdbx_chem_comp_depositor_info cross-reference from pdbx_chem_comp_depositor_info. pdbx_chem_comp_depositor_info.alt_comp_id The alternate chemical component identifier matching the deposited chemical component. pdbx_chem_comp_depositor_info.comp_id The chemical component identifier used by the depositor to represent this component. pdbx_chem_comp_depositor_info.descriptor This data item contains the descriptor value for this component. SMILES InChI InChIKey This data item contains the descriptor type. pdbx_chem_comp_depositor_info.details This data item contains additional details about this component. pdbx_chem_comp_depositor_info.formula The formula for the chemical component. Formulae are written according to the following rules: (1) Only recognized element symbols may be used. (2) Each element symbol is followed by a 'count' number. A count of '1' may be omitted. (3) A space or parenthesis must separate each cluster of (element symbol + count), but in general parentheses are not used. (4) The order of elements depends on whether carbon is present or not. If carbon is present, the order should be: C, then H, then the other elements in alphabetical order of their symbol. If carbon is not present, the elements are listed purely in alphabetic order of their symbol. This is the 'Hill' system used by Chemical Abstracts. C18 H19 N7 O8 S Y N A flag to indicate if the chemical component is defined in the chemical component dictionary. pdbx_chem_comp_depositor_info.name The chemical name of the component. alanine valine adenine cytosine D-peptide linking L-peptide linking DNA linking RNA linking L-RNA linking L-DNA linking saccharide non-polymer peptide linking peptide-like other This data item contains the chemical component type. pdbx_chem_comp_depositor_info.upload_file_name The filename of an uploaded description of a component component. pdbx_chem_comp_depositor_info.upload_file_type The type of an uploaded description of a component component. pdbx_chem_comp_depositor_info.ordinal Ordinal index for this category. 0 pdbx_chem_comp_descriptor Data items in the CHEM_COMP_DESCRIPTOR category provide string descriptors of component chemical structure. Example 1 - <PDBx:pdbx_chem_comp_descriptorCategory> <PDBx:pdbx_chem_comp_descriptor comp_id="ATP" program="OPENEYE" program_version="1.5.0" type="SMILES"> <PDBx:descriptor>c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N</PDBx:descriptor> </PDBx:pdbx_chem_comp_descriptor> </PDBx:pdbx_chem_comp_descriptorCategory> 1 1 0 1 1 1 1 1 pdbx_chem_comp_descriptorCategory This property indicates that datablock has a category holder pdbx_chem_comp_descriptorCategory. pdbx_chem_comp_descriptorCategory This property indicates that pdbx_chem_comp_descriptorCategory. has a category pdbx_chem_comp_descriptor. pdbx_chem_comp_descriptorItem Abstract datatype property for pdbx_chem_comp_descriptor items. reference_to_pdbx_chem_comp_descriptor cross-reference to pdbx_chem_comp_descriptor. referenced_by_pdbx_chem_comp_descriptor cross-reference from pdbx_chem_comp_descriptor. pdbx_chem_comp_descriptor.descriptor This data item contains the descriptor value for this component. pdbx_chem_comp_descriptor.ordinal Ordinal index for this category. pdbx_chem_comp_descriptor.comp_id This data item is a pointer to attribute id in category chem_comp in the CHEM_COMP category. pdbx_chem_comp_descriptor.program This data item contains the name of the program or library used to compute the descriptor. OpenEye OECHEM library OPENEYE CACTVS program library CACTVS Daylight program library DAYLIGHT Other program or library OTHER pdbx_chem_comp_descriptor.program_version This data item contains the version of the program or library used to compute the descriptor. SMILES_CANNONICAL SMILES_CANONICAL SMILES InChI InChI_MAIN InChI_MAIN_FORMULA InChI_MAIN_CONNECT InChI_MAIN_HATOM InChI_CHARGE InChI_STEREO InChI_ISOTOPE InChI_FIXEDH InChI_RECONNECT InChIKey This data item contains the descriptor type. 0 pdbx_chem_comp_feature Additional features associated with the chemical component. Example 1 - <PDBx:pdbx_chem_comp_featureCategory> <PDBx:pdbx_chem_comp_feature comp_id="00X" source="PDB" type="ENZYME INHIBITED" value="ASPARTIC PROTEINASE"></PDBx:pdbx_chem_comp_feature> <PDBx:pdbx_chem_comp_feature comp_id="00X" source="PDB" type="FUNCTION" value="Transistion-state analogue inhibitor"></PDBx:pdbx_chem_comp_feature> <PDBx:pdbx_chem_comp_feature comp_id="00X" source="IUCR" type="STRUCTURE IMAGE URL" value="http://journals.iucr.org/00X.jpg"></PDBx:pdbx_chem_comp_feature> </PDBx:pdbx_chem_comp_featureCategory> 0 1 1 1 1 1 pdbx_chem_comp_featureCategory This property indicates that datablock has a category holder pdbx_chem_comp_featureCategory. pdbx_chem_comp_featureCategory This property indicates that pdbx_chem_comp_featureCategory. has a category pdbx_chem_comp_feature. pdbx_chem_comp_featureItem Abstract datatype property for pdbx_chem_comp_feature items. reference_to_pdbx_chem_comp_feature cross-reference to pdbx_chem_comp_feature. referenced_by_pdbx_chem_comp_feature cross-reference from pdbx_chem_comp_feature. pdbx_chem_comp_feature.support The supporting evidence for this feature. Biological assay Data obtained from PNAS August 17, 1999 vol. 96 no. 17 9586-9590 pdbx_chem_comp_feature.comp_id The component identifier for this feature. ABC ATP pdbx_chem_comp_feature.source The information source for the component feature. PDB CHEBI DRUGBANK PUBCHEM CARBOHYDRATE ANOMER CARBOHYDRATE ISOMER CARBOHYDRATE RING CARBOHYDRATE PRIMARY CARBONYL GROUP The component feature type. CARBOHYDRATE ANOMER CARBOHYDRATE ISOMER CARBOHYDRATE RING pdbx_chem_comp_feature.value The component feature value. 0 pdbx_chem_comp_identifier Data items in the CHEM_COMP_IDENTIFIER category provide identifiers for chemical components. Example 1 - <PDBx:pdbx_chem_comp_identifierCategory> <PDBx:pdbx_chem_comp_identifier comp_id="ATP" program="ACDLabs" program_version="10.04" type="SYSTEMATIC NAME"> <PDBx:identifier>adenosine 5&apos;-(tetrahydrogen triphosphate)</PDBx:identifier> </PDBx:pdbx_chem_comp_identifier> </PDBx:pdbx_chem_comp_identifierCategory> 1 1 0 1 1 1 1 1 pdbx_chem_comp_identifierCategory This property indicates that datablock has a category holder pdbx_chem_comp_identifierCategory. pdbx_chem_comp_identifierCategory This property indicates that pdbx_chem_comp_identifierCategory. has a category pdbx_chem_comp_identifier. pdbx_chem_comp_identifierItem Abstract datatype property for pdbx_chem_comp_identifier items. reference_to_pdbx_chem_comp_identifier cross-reference to pdbx_chem_comp_identifier. referenced_by_pdbx_chem_comp_identifier cross-reference from pdbx_chem_comp_identifier. pdbx_chem_comp_identifier.identifier This data item contains the identifier value for this component. pdbx_chem_comp_identifier.ordinal Ordinal index for this category. pdbx_chem_comp_identifier.comp_id This data item is a pointer to attribute id in category chem_comp in the CHEM_COMP category. pdbx_chem_comp_identifier.program This data item contains the name of the program or library used to compute the identifier. OpenEye OECHEM program OPENEYE Daylight program library DAYLIGHT Advanced Chemistry Development Naming Program ACD Belstein AutoNom Naming Program AUTONOM Compound identifier PUBCHEM_CID Substance identifier PUBCHEM_SID Other program or library OTHER Non-programmatic identifier NONE pdbx_chem_comp_identifier.program_version This data item contains the version of the program or library used to compute the identifier. COMMON NAME SYSTEMATIC NAME CAS REGISTRY NUMBER PUBCHEM Identifier MDL Identifier SYNONYM CONDENSED IUPAC CARB SYMBOL IUPAC CARB SYMBOL SNFG CARB SYMBOL CONDENSED IUPAC CARBOHYDRATE SYMBOL IUPAC CARBOHYDRATE SYMBOL SNFG CARBOHYDRATE SYMBOL This data item contains the identifier type. 0 pdbx_chem_comp_import Data items in the PDBX_CHEM_COMP_IMPORT category identify existing chemical components to be imported into the current component definition. Components in this list can be edited by instructions in categories pdbx_chem_comp_atom_edit and pdbx_chem_comp_bond_edit. Example 1 - <PDBx:pdbx_chem_comp_importCategory> <PDBx:pdbx_chem_comp_import comp_id="ATP"></PDBx:pdbx_chem_comp_import> </PDBx:pdbx_chem_comp_importCategory> 1 pdbx_chem_comp_importCategory This property indicates that datablock has a category holder pdbx_chem_comp_importCategory. pdbx_chem_comp_importCategory This property indicates that pdbx_chem_comp_importCategory. has a category pdbx_chem_comp_import. pdbx_chem_comp_importItem Abstract datatype property for pdbx_chem_comp_import items. reference_to_pdbx_chem_comp_import cross-reference to pdbx_chem_comp_import. referenced_by_pdbx_chem_comp_import cross-reference from pdbx_chem_comp_import. pdbx_chem_comp_import.comp_id This data item is a pointer to attribute id in category chem_comp in the CHEM_COMP category. 0 pdbx_chem_comp_instance_depositor_info Data items in the PDBX_CHEM_COMP_INSTANCE_DEPOSITOR_INFO category records depositor provided information about the chemical context of component instances. Example - <PDBx:pdbx_chem_comp_instance_depositor_infoCategory> <PDBx:pdbx_chem_comp_instance_depositor_info ordinal="1"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:auth_asym_id>W</PDBx:auth_asym_id> <PDBx:auth_seq_id>102</PDBx:auth_seq_id> <PDBx:author_provided_flag>Y</PDBx:author_provided_flag> <PDBx:comp_id>X78</PDBx:comp_id> <PDBx:in_polymer_flag>N</PDBx:in_polymer_flag> <PDBx:label_alt_id xsi:nil="true" /> </PDBx:pdbx_chem_comp_instance_depositor_info> </PDBx:pdbx_chem_comp_instance_depositor_infoCategory> 0 1 1 1 1 1 0 1 1 1 0 1 0 1 0 1 1 pdbx_chem_comp_instance_depositor_infoCategory This property indicates that datablock has a category holder pdbx_chem_comp_instance_depositor_infoCategory. pdbx_chem_comp_instance_depositor_infoCategory This property indicates that pdbx_chem_comp_instance_depositor_infoCategory. has a category pdbx_chem_comp_instance_depositor_info. pdbx_chem_comp_instance_depositor_infoItem Abstract datatype property for pdbx_chem_comp_instance_depositor_info items. reference_to_pdbx_chem_comp_instance_depositor_info cross-reference to pdbx_chem_comp_instance_depositor_info. referenced_by_pdbx_chem_comp_instance_depositor_info cross-reference from pdbx_chem_comp_instance_depositor_info. pdbx_chem_comp_instance_depositor_info.PDB_ins_code Optional element of the chemical component instance identifier. This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. pdbx_chem_comp_instance_depositor_info.auth_asym_id An element of the chemical component instance identifier. This data item corresponds to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_chem_comp_instance_depositor_info.auth_seq_id An element of the chemical component instance identifier. This data item corresponds to attribute auth_seq_id in category atom_site in the ATOM_SITE category. Y N A flag to indicate if details about this chemical component instance have been provided by the depositor. pdbx_chem_comp_instance_depositor_info.comp_id An element of the chemical component instance identifier. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. pdbx_chem_comp_instance_depositor_info.formula The observed formula for the chemical component in the deposited coordinates. Formulae are written according to the following rules: (1) Only recognized element symbols may be used. (2) Each element symbol is followed by a 'count' number. A count of '1' may be omitted. (3) A space or parenthesis must separate each cluster of (element symbol + count), but in general parentheses are not used. (4) The order of elements depends on whether carbon is present or not. If carbon is present, the order should be: C, then H, then the other elements in alphabetical order of their symbol. If carbon is not present, the elements are listed purely in alphabetic order of their symbol. This is the 'Hill' system used by Chemical Abstracts. C18 H19 N7 O8 S Y N A flag to indicate if the chemical component instance is a part of a polymer molecule. pdbx_chem_comp_instance_depositor_info.label_alt_id An element of the chemical component instance identifier. This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. pdbx_chem_comp_instance_depositor_info.ordinal The value of pdbx_chem_comp_instance_depositor_info.ordinal must uniquely identify a record in the PDBX_CHEM_COMP_INSTANCE_DEPOSITOR_INFO list. 0 pdbx_chem_comp_model Data items in the PDBX_CHEM_COMP_MODEL category give details about each of the chemical component model instances. Example 1 - <PDBx:pdbx_chem_comp_modelCategory> <PDBx:pdbx_chem_comp_model id="M_ZZV_00001"> <PDBx:comp_id>ZZV</PDBx:comp_id> </PDBx:pdbx_chem_comp_model> </PDBx:pdbx_chem_comp_modelCategory> 1 1 1 pdbx_chem_comp_modelCategory This property indicates that datablock has a category holder pdbx_chem_comp_modelCategory. pdbx_chem_comp_modelCategory This property indicates that pdbx_chem_comp_modelCategory. has a category pdbx_chem_comp_model. pdbx_chem_comp_modelItem Abstract datatype property for pdbx_chem_comp_model items. reference_to_pdbx_chem_comp_model cross-reference to pdbx_chem_comp_model. referenced_by_pdbx_chem_comp_model cross-reference from pdbx_chem_comp_model. pdbx_chem_comp_model.comp_id An identifier for chemical component definition. ABC pdbx_chem_comp_model.id The value of attribute id in category pdbx_chem_comp_model must uniquely identify each model instance the PDBX_CHEM_COMP_MODEL list. M_ABC_00001 0 pdbx_chem_comp_model_atom Data items in the PDBX_CHEM_COMP_MODEL_ATOM category record coordinates for the chemical component model instance. Example 1 - <PDBx:pdbx_chem_comp_model_atomCategory> <PDBx:pdbx_chem_comp_model_atom atom_id="CAA" model_id="M_ZZV_00001"> <PDBx:charge>0</PDBx:charge> <PDBx:model_Cartn_x>2.180</PDBx:model_Cartn_x> <PDBx:model_Cartn_y>6.561</PDBx:model_Cartn_y> <PDBx:model_Cartn_z>8.402</PDBx:model_Cartn_z> <PDBx:ordinal_id>1</PDBx:ordinal_id> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:pdbx_chem_comp_model_atom> <PDBx:pdbx_chem_comp_model_atom atom_id="CAB" model_id="M_ZZV_00001"> <PDBx:charge>0</PDBx:charge> <PDBx:model_Cartn_x>5.709</PDBx:model_Cartn_x> <PDBx:model_Cartn_y>6.659</PDBx:model_Cartn_y> <PDBx:model_Cartn_z>8.211</PDBx:model_Cartn_z> <PDBx:ordinal_id>2</PDBx:ordinal_id> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:pdbx_chem_comp_model_atom> <PDBx:pdbx_chem_comp_model_atom atom_id="OAC" model_id="M_ZZV_00001"> <PDBx:charge>0</PDBx:charge> <PDBx:model_Cartn_x>1.912</PDBx:model_Cartn_x> <PDBx:model_Cartn_y>12.185</PDBx:model_Cartn_y> <PDBx:model_Cartn_z>12.303</PDBx:model_Cartn_z> <PDBx:ordinal_id>3</PDBx:ordinal_id> <PDBx:type_symbol>O</PDBx:type_symbol> </PDBx:pdbx_chem_comp_model_atom> <PDBx:pdbx_chem_comp_model_atom atom_id="OAD" model_id="M_ZZV_00001"> <PDBx:charge>0</PDBx:charge> <PDBx:model_Cartn_x>4.002</PDBx:model_Cartn_x> <PDBx:model_Cartn_y>7.560</PDBx:model_Cartn_y> <PDBx:model_Cartn_z>6.491</PDBx:model_Cartn_z> <PDBx:ordinal_id>4</PDBx:ordinal_id> <PDBx:type_symbol>O</PDBx:type_symbol> </PDBx:pdbx_chem_comp_model_atom> <PDBx:pdbx_chem_comp_model_atom atom_id="OAE" model_id="M_ZZV_00001"> <PDBx:charge>0</PDBx:charge> <PDBx:model_Cartn_x>4.992</PDBx:model_Cartn_x> <PDBx:model_Cartn_y>9.134</PDBx:model_Cartn_y> <PDBx:model_Cartn_z>8.117</PDBx:model_Cartn_z> <PDBx:ordinal_id>5</PDBx:ordinal_id> <PDBx:type_symbol>O</PDBx:type_symbol> </PDBx:pdbx_chem_comp_model_atom> <PDBx:pdbx_chem_comp_model_atom atom_id="OAF" model_id="M_ZZV_00001"> <PDBx:charge>0</PDBx:charge> <PDBx:model_Cartn_x>2.970</PDBx:model_Cartn_x> <PDBx:model_Cartn_y>10.013</PDBx:model_Cartn_y> <PDBx:model_Cartn_z>13.854</PDBx:model_Cartn_z> <PDBx:ordinal_id>6</PDBx:ordinal_id> <PDBx:type_symbol>O</PDBx:type_symbol> </PDBx:pdbx_chem_comp_model_atom> <PDBx:pdbx_chem_comp_model_atom atom_id="FAG" model_id="M_ZZV_00001"> <PDBx:charge>0</PDBx:charge> <PDBx:model_Cartn_x>-3.392</PDBx:model_Cartn_x> <PDBx:model_Cartn_y>12.249</PDBx:model_Cartn_y> <PDBx:model_Cartn_z>6.995</PDBx:model_Cartn_z> <PDBx:ordinal_id>7</PDBx:ordinal_id> <PDBx:type_symbol>F</PDBx:type_symbol> </PDBx:pdbx_chem_comp_model_atom> <PDBx:pdbx_chem_comp_model_atom atom_id="CAH" model_id="M_ZZV_00001"> <PDBx:charge>0</PDBx:charge> <PDBx:model_Cartn_x>4.361</PDBx:model_Cartn_x> <PDBx:model_Cartn_y>5.472</PDBx:model_Cartn_y> <PDBx:model_Cartn_z>12.379</PDBx:model_Cartn_z> <PDBx:ordinal_id>8</PDBx:ordinal_id> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:pdbx_chem_comp_model_atom> <PDBx:pdbx_chem_comp_model_atom atom_id="CAI" model_id="M_ZZV_00001"> <PDBx:charge>0</PDBx:charge> <PDBx:model_Cartn_x>4.277</PDBx:model_Cartn_x> <PDBx:model_Cartn_y>6.182</PDBx:model_Cartn_y> <PDBx:model_Cartn_z>13.595</PDBx:model_Cartn_z> <PDBx:ordinal_id>9</PDBx:ordinal_id> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:pdbx_chem_comp_model_atom> <PDBx:pdbx_chem_comp_model_atom atom_id="CAJ" model_id="M_ZZV_00001"> <PDBx:charge>0</PDBx:charge> <PDBx:model_Cartn_x>-2.132</PDBx:model_Cartn_x> <PDBx:model_Cartn_y>12.408</PDBx:model_Cartn_y> <PDBx:model_Cartn_z>8.958</PDBx:model_Cartn_z> <PDBx:ordinal_id>10</PDBx:ordinal_id> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:pdbx_chem_comp_model_atom> <PDBx:pdbx_chem_comp_model_atom atom_id="CAK" model_id="M_ZZV_00001"> <PDBx:charge>0</PDBx:charge> <PDBx:model_Cartn_x>-1.112</PDBx:model_Cartn_x> <PDBx:model_Cartn_y>12.651</PDBx:model_Cartn_y> <PDBx:model_Cartn_z>6.807</PDBx:model_Cartn_z> <PDBx:ordinal_id>11</PDBx:ordinal_id> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:pdbx_chem_comp_model_atom> <PDBx:pdbx_chem_comp_model_atom atom_id="CAL" model_id="M_ZZV_00001"> <PDBx:charge>0</PDBx:charge> <PDBx:model_Cartn_x>-0.902</PDBx:model_Cartn_x> <PDBx:model_Cartn_y>12.579</PDBx:model_Cartn_y> <PDBx:model_Cartn_z>9.557</PDBx:model_Cartn_z> <PDBx:ordinal_id>12</PDBx:ordinal_id> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:pdbx_chem_comp_model_atom> <PDBx:pdbx_chem_comp_model_atom atom_id="CAM" model_id="M_ZZV_00001"> <PDBx:charge>0</PDBx:charge> <PDBx:model_Cartn_x>0.139</PDBx:model_Cartn_x> <PDBx:model_Cartn_y>12.801</PDBx:model_Cartn_y> <PDBx:model_Cartn_z>7.421</PDBx:model_Cartn_z> <PDBx:ordinal_id>13</PDBx:ordinal_id> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:pdbx_chem_comp_model_atom> <PDBx:pdbx_chem_comp_model_atom atom_id="CAN" model_id="M_ZZV_00001"> <PDBx:charge>0</PDBx:charge> <PDBx:model_Cartn_x>4.004</PDBx:model_Cartn_x> <PDBx:model_Cartn_y>6.101</PDBx:model_Cartn_y> <PDBx:model_Cartn_z>11.237</PDBx:model_Cartn_z> <PDBx:ordinal_id>14</PDBx:ordinal_id> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:pdbx_chem_comp_model_atom> </PDBx:pdbx_chem_comp_model_atomCategory> 0 1 0 1 0 1 0 1 1 1 1 1 1 1 pdbx_chem_comp_model_atomCategory This property indicates that datablock has a category holder pdbx_chem_comp_model_atomCategory. pdbx_chem_comp_model_atomCategory This property indicates that pdbx_chem_comp_model_atomCategory. has a category pdbx_chem_comp_model_atom. pdbx_chem_comp_model_atomItem Abstract datatype property for pdbx_chem_comp_model_atom items. reference_to_pdbx_chem_comp_model_atom cross-reference to pdbx_chem_comp_model_atom. referenced_by_pdbx_chem_comp_model_atom cross-reference from pdbx_chem_comp_model_atom. pdbx_chem_comp_model_atom.charge The net integer charge assigned to this atom. This is the formal charge assignment normally found in chemical diagrams. for an ammonium nitrogen 1 for a chloride ion -1 pdbx_chem_comp_model_atom.model_Cartn_x The x component of the coordinates for this atom in this component model specified as orthogonal angstroms. pdbx_chem_comp_model_atom.model_Cartn_y The y component of the coordinates for this atom in this component model specified as orthogonal angstroms. pdbx_chem_comp_model_atom.model_Cartn_z The z component of the coordinates for this atom in this component model specified as orthogonal angstroms. pdbx_chem_comp_model_atom.ordinal_id The value of attribute ordinal_id in category pdbx_chem_comp_model_atom is an ordinal identifer for each atom in the PDBX_CHEM_COMP_MODEL_ATOM list. pdbx_chem_comp_model_atom.type_symbol The code used to identify the atom species representing this atom type. Normally this code is the element symbol. C N O pdbx_chem_comp_model_atom.atom_id The value of attribute atom_id in category pdbx_chem_comp_model_atom uniquely identifies each atom in the PDBX_CHEM_COMP_MODEL_ATOM list. pdbx_chem_comp_model_atom.model_id This data item is a pointer to attribute id in category pdbx_chem_comp_model in the PDBX_CHEM_COMP_MODEL category. 0 pdbx_chem_comp_model_audit Data items in the PDBX_CHEM_COMP_MODEL_AUDIT category records the status and tracking information for this component model instance. Example 1 - <PDBx:pdbx_chem_comp_model_auditCategory> <PDBx:pdbx_chem_comp_model_audit action_type="Create component model" date="2014-11-30" model_id="M_ZZV_00001"> <PDBx:annotator>JDW</PDBx:annotator> <PDBx:processing_site>RCSB</PDBx:processing_site> </PDBx:pdbx_chem_comp_model_audit> </PDBx:pdbx_chem_comp_model_auditCategory> 0 1 0 1 0 1 1 1 1 pdbx_chem_comp_model_auditCategory This property indicates that datablock has a category holder pdbx_chem_comp_model_auditCategory. pdbx_chem_comp_model_auditCategory This property indicates that pdbx_chem_comp_model_auditCategory. has a category pdbx_chem_comp_model_audit. pdbx_chem_comp_model_auditItem Abstract datatype property for pdbx_chem_comp_model_audit items. reference_to_pdbx_chem_comp_model_audit cross-reference to pdbx_chem_comp_model_audit. referenced_by_pdbx_chem_comp_model_audit cross-reference from pdbx_chem_comp_model_audit. pdbx_chem_comp_model_audit.annotator The initials of the annotator creating of modifying the component. JO SJ KB pdbx_chem_comp_model_audit.details Additional details decribing this change. Added C14 as a leaving atom. pdbx_chem_comp_model_audit.processing_site An identifier for the wwPDB site creating or modifying the component. RCSB PDBE PDBJ BMRB PDBC Create component Modify formal charge Modify atom id Modify charge Modify component atom id Modify component comp_id Modify value order Modify descriptor Modify identifier Modify coordinates Other modification Obsolete model Initial release The action associated with this audit record. pdbx_chem_comp_model_audit.date The date associated with this audit record. pdbx_chem_comp_model_audit.model_id This data item is a pointer to attribute id in category pdbx_chem_comp_model in the PDBX_CHEM_COMP_MODEL category. 0 pdbx_chem_comp_model_bond Data items in the PDBX_CHEM_COMP_MODEL_BOND category record details about the bonds between atoms in a chemical component model instance. Example 1 - <PDBx:pdbx_chem_comp_model_bondCategory> <PDBx:pdbx_chem_comp_model_bond atom_id_1="CAA" atom_id_2="NBA" model_id="M_ZZV_00001"> <PDBx:ordinal_id>1</PDBx:ordinal_id> <PDBx:value_order>SING</PDBx:value_order> </PDBx:pdbx_chem_comp_model_bond> <PDBx:pdbx_chem_comp_model_bond atom_id_1="CAA" atom_id_2="HAA" model_id="M_ZZV_00001"> <PDBx:ordinal_id>2</PDBx:ordinal_id> <PDBx:value_order>SING</PDBx:value_order> </PDBx:pdbx_chem_comp_model_bond> <PDBx:pdbx_chem_comp_model_bond atom_id_1="CAA" atom_id_2="HAAA" model_id="M_ZZV_00001"> <PDBx:ordinal_id>3</PDBx:ordinal_id> <PDBx:value_order>SING</PDBx:value_order> </PDBx:pdbx_chem_comp_model_bond> <PDBx:pdbx_chem_comp_model_bond atom_id_1="CAA" atom_id_2="HAAB" model_id="M_ZZV_00001"> <PDBx:ordinal_id>4</PDBx:ordinal_id> <PDBx:value_order>SING</PDBx:value_order> </PDBx:pdbx_chem_comp_model_bond> <PDBx:pdbx_chem_comp_model_bond atom_id_1="CAB" atom_id_2="SBC" model_id="M_ZZV_00001"> <PDBx:ordinal_id>5</PDBx:ordinal_id> <PDBx:value_order>SING</PDBx:value_order> </PDBx:pdbx_chem_comp_model_bond> <PDBx:pdbx_chem_comp_model_bond atom_id_1="CAB" atom_id_2="HAB" model_id="M_ZZV_00001"> <PDBx:ordinal_id>6</PDBx:ordinal_id> <PDBx:value_order>SING</PDBx:value_order> </PDBx:pdbx_chem_comp_model_bond> <PDBx:pdbx_chem_comp_model_bond atom_id_1="CAB" atom_id_2="HABA" model_id="M_ZZV_00001"> <PDBx:ordinal_id>7</PDBx:ordinal_id> <PDBx:value_order>SING</PDBx:value_order> </PDBx:pdbx_chem_comp_model_bond> <PDBx:pdbx_chem_comp_model_bond atom_id_1="CAB" atom_id_2="HABB" model_id="M_ZZV_00001"> <PDBx:ordinal_id>8</PDBx:ordinal_id> <PDBx:value_order>SING</PDBx:value_order> </PDBx:pdbx_chem_comp_model_bond> <PDBx:pdbx_chem_comp_model_bond atom_id_1="OAC" atom_id_2="CAR" model_id="M_ZZV_00001"> <PDBx:ordinal_id>9</PDBx:ordinal_id> <PDBx:value_order>DOUB</PDBx:value_order> </PDBx:pdbx_chem_comp_model_bond> <PDBx:pdbx_chem_comp_model_bond atom_id_1="OAD" atom_id_2="SBC" model_id="M_ZZV_00001"> <PDBx:ordinal_id>10</PDBx:ordinal_id> <PDBx:value_order>DOUB</PDBx:value_order> </PDBx:pdbx_chem_comp_model_bond> <PDBx:pdbx_chem_comp_model_bond atom_id_1="OAE" atom_id_2="SBC" model_id="M_ZZV_00001"> <PDBx:ordinal_id>11</PDBx:ordinal_id> <PDBx:value_order>DOUB</PDBx:value_order> </PDBx:pdbx_chem_comp_model_bond> <PDBx:pdbx_chem_comp_model_bond atom_id_1="OAF" atom_id_2="CAU" model_id="M_ZZV_00001"> <PDBx:ordinal_id>12</PDBx:ordinal_id> <PDBx:value_order>SING</PDBx:value_order> </PDBx:pdbx_chem_comp_model_bond> <PDBx:pdbx_chem_comp_model_bond atom_id_1="OAF" atom_id_2="HOAF" model_id="M_ZZV_00001"> <PDBx:ordinal_id>13</PDBx:ordinal_id> <PDBx:value_order>SING</PDBx:value_order> </PDBx:pdbx_chem_comp_model_bond> <PDBx:pdbx_chem_comp_model_bond atom_id_1="FAG" atom_id_2="CAS" model_id="M_ZZV_00001"> <PDBx:ordinal_id>14</PDBx:ordinal_id> <PDBx:value_order>SING</PDBx:value_order> </PDBx:pdbx_chem_comp_model_bond> <PDBx:pdbx_chem_comp_model_bond atom_id_1="CAH" atom_id_2="CAI" model_id="M_ZZV_00001"> <PDBx:ordinal_id>15</PDBx:ordinal_id> <PDBx:value_order>DOUB</PDBx:value_order> </PDBx:pdbx_chem_comp_model_bond> <PDBx:pdbx_chem_comp_model_bond atom_id_1="CAH" atom_id_2="CAN" model_id="M_ZZV_00001"> <PDBx:ordinal_id>16</PDBx:ordinal_id> <PDBx:value_order>SING</PDBx:value_order> </PDBx:pdbx_chem_comp_model_bond> <PDBx:pdbx_chem_comp_model_bond atom_id_1="CAH" atom_id_2="HAH" model_id="M_ZZV_00001"> <PDBx:ordinal_id>17</PDBx:ordinal_id> <PDBx:value_order>SING</PDBx:value_order> </PDBx:pdbx_chem_comp_model_bond> <PDBx:pdbx_chem_comp_model_bond atom_id_1="CAI" atom_id_2="NAQ" model_id="M_ZZV_00001"> <PDBx:ordinal_id>18</PDBx:ordinal_id> <PDBx:value_order>SING</PDBx:value_order> </PDBx:pdbx_chem_comp_model_bond> <PDBx:pdbx_chem_comp_model_bond atom_id_1="CAI" atom_id_2="HAI" model_id="M_ZZV_00001"> <PDBx:ordinal_id>19</PDBx:ordinal_id> <PDBx:value_order>SING</PDBx:value_order> </PDBx:pdbx_chem_comp_model_bond> </PDBx:pdbx_chem_comp_model_bondCategory> 1 1 0 1 1 1 1 pdbx_chem_comp_model_bondCategory This property indicates that datablock has a category holder pdbx_chem_comp_model_bondCategory. pdbx_chem_comp_model_bondCategory This property indicates that pdbx_chem_comp_model_bondCategory. has a category pdbx_chem_comp_model_bond. pdbx_chem_comp_model_bondItem Abstract datatype property for pdbx_chem_comp_model_bond items. reference_to_pdbx_chem_comp_model_bond cross-reference to pdbx_chem_comp_model_bond. referenced_by_pdbx_chem_comp_model_bond cross-reference from pdbx_chem_comp_model_bond. pdbx_chem_comp_model_bond.ordinal_id The value of attribute ordinal_id in category pdbx_chem_comp_model_bond is an ordinal identifer for each atom in the PDBX_CHEM_COMP_MODEL_BOND list. SING DOUB TRIP QUAD AROM POLY DELO PI The value that should be taken as the target for the chemical bond associated with the specified atoms, expressed as a bond order. pdbx_chem_comp_model_bond.atom_id_1 The ID of the first of the two atoms that define the bond. This data item is a pointer to attribute atom_id in category pdbx_chem_comp_model_atom in the PDBX_CHEM_COMP_MODEL_ATOM category. pdbx_chem_comp_model_bond.atom_id_2 The ID of the second of the two atoms that define the bond. This data item is a pointer to attribute atom_id in category pdbx_chem_comp_model_atom in the PDBX_CHEM_COMP_MODEL_ATOM category. pdbx_chem_comp_model_bond.model_id This data item is a pointer to attribute id in category pdbx_chem_comp_model in the PDBX_CHEM_COMP_MODEL category. 0 pdbx_chem_comp_model_descriptor Data items in the CHEM_COMP_MODEL_DESCRIPTOR category provide string descriptors for component model structures. Example 1 - <PDBx:pdbx_chem_comp_model_descriptorCategory> <PDBx:pdbx_chem_comp_model_descriptor model_id="M_ZZV_00001" type="SMILES"> <PDBx:descriptor>CN(c1c2cccnc2c(c3c1CN(C3=O)Cc4ccc(cc4)F)O)S(=O)(=O)C</PDBx:descriptor> </PDBx:pdbx_chem_comp_model_descriptor> <PDBx:pdbx_chem_comp_model_descriptor model_id="M_ZZV_00001" type="SMILES_CANNONICAL"> <PDBx:descriptor>CN(c1c2cccnc2c(c3c1CN(C3=O)Cc4ccc(cc4)F)O)S(=O)(=O)C</PDBx:descriptor> </PDBx:pdbx_chem_comp_model_descriptor> </PDBx:pdbx_chem_comp_model_descriptorCategory> 1 1 1 1 pdbx_chem_comp_model_descriptorCategory This property indicates that datablock has a category holder pdbx_chem_comp_model_descriptorCategory. pdbx_chem_comp_model_descriptorCategory This property indicates that pdbx_chem_comp_model_descriptorCategory. has a category pdbx_chem_comp_model_descriptor. pdbx_chem_comp_model_descriptorItem Abstract datatype property for pdbx_chem_comp_model_descriptor items. reference_to_pdbx_chem_comp_model_descriptor cross-reference to pdbx_chem_comp_model_descriptor. referenced_by_pdbx_chem_comp_model_descriptor cross-reference from pdbx_chem_comp_model_descriptor. pdbx_chem_comp_model_descriptor.descriptor This data item contains the descriptor value for this component. pdbx_chem_comp_model_descriptor.model_id This data item is a pointer to attribute id in category pdbx_chem_comp_model in the PDBX_CHEM_COMP_MODEL category. SMILES_CANONICAL SMILES InChI InChIKey This data item contains the descriptor type. 0 pdbx_chem_comp_model_feature Additional features associated with the chemical component. Example 1 - <PDBx:pdbx_chem_comp_model_featureCategory> <PDBx:pdbx_chem_comp_model_feature feature_name="experiment_temperature" model_id="M_ZZV_00001"> <PDBx:feature_value>218.0</PDBx:feature_value> </PDBx:pdbx_chem_comp_model_feature> <PDBx:pdbx_chem_comp_model_feature feature_name="publication_doi" model_id="M_ZZV_00001"> <PDBx:feature_value>10.1016/j.bmcl.2008.01.018</PDBx:feature_value> </PDBx:pdbx_chem_comp_model_feature> <PDBx:pdbx_chem_comp_model_feature feature_name="r_factor" model_id="M_ZZV_00001"> <PDBx:feature_value>6.92</PDBx:feature_value> </PDBx:pdbx_chem_comp_model_feature> <PDBx:pdbx_chem_comp_model_feature feature_name="all_atoms_have_sites" model_id="M_ZZV_00001"> <PDBx:feature_value>Y</PDBx:feature_value> </PDBx:pdbx_chem_comp_model_feature> <PDBx:pdbx_chem_comp_model_feature feature_name="has_disorder" model_id="M_ZZV_00001"> <PDBx:feature_value>Y</PDBx:feature_value> </PDBx:pdbx_chem_comp_model_feature> </PDBx:pdbx_chem_comp_model_featureCategory> 1 1 1 1 pdbx_chem_comp_model_featureCategory This property indicates that datablock has a category holder pdbx_chem_comp_model_featureCategory. pdbx_chem_comp_model_featureCategory This property indicates that pdbx_chem_comp_model_featureCategory. has a category pdbx_chem_comp_model_feature. pdbx_chem_comp_model_featureItem Abstract datatype property for pdbx_chem_comp_model_feature items. reference_to_pdbx_chem_comp_model_feature cross-reference to pdbx_chem_comp_model_feature. referenced_by_pdbx_chem_comp_model_feature cross-reference from pdbx_chem_comp_model_feature. pdbx_chem_comp_model_feature.feature_value The component feature value. pdbx_chem_comp_model_feature.feature_name The component model feature type. experiment_temperature publication_doi r_factor all_atoms_have_sites has_disorder pdbx_chem_comp_model_feature.model_id The component model identifier for this feature. M_ABC_00001 M_ATP_00001 0 pdbx_chem_comp_model_reference Additional features associated with the chemical component. Example 1 - <PDBx:pdbx_chem_comp_model_referenceCategory> <PDBx:pdbx_chem_comp_model_reference db_code="PIWVIB" db_name="CSD" model_id="M_ZZV_00001"></PDBx:pdbx_chem_comp_model_reference> </PDBx:pdbx_chem_comp_model_referenceCategory> 1 1 1 pdbx_chem_comp_model_referenceCategory This property indicates that datablock has a category holder pdbx_chem_comp_model_referenceCategory. pdbx_chem_comp_model_referenceCategory This property indicates that pdbx_chem_comp_model_referenceCategory. has a category pdbx_chem_comp_model_reference. pdbx_chem_comp_model_referenceItem Abstract datatype property for pdbx_chem_comp_model_reference items. reference_to_pdbx_chem_comp_model_reference cross-reference to pdbx_chem_comp_model_reference. referenced_by_pdbx_chem_comp_model_reference cross-reference from pdbx_chem_comp_model_reference. pdbx_chem_comp_model_reference.db_code The component feature value. pdbx_chem_comp_model_reference.db_name The component model feature type. CSD pdbx_chem_comp_model_reference.model_id The component model identifier for this feature. M_ABC_00001 M_ATP_00001 0 pdbx_chem_comp_nonstandard Data items in the PDBX_CHEM_COMP_NONSTANDARD category describes common nucleotide modifications and nonstandard features. 1 1 pdbx_chem_comp_nonstandardCategory This property indicates that datablock has a category holder pdbx_chem_comp_nonstandardCategory. pdbx_chem_comp_nonstandardCategory This property indicates that pdbx_chem_comp_nonstandardCategory. has a category pdbx_chem_comp_nonstandard. pdbx_chem_comp_nonstandardItem Abstract datatype property for pdbx_chem_comp_nonstandard items. reference_to_pdbx_chem_comp_nonstandard cross-reference to pdbx_chem_comp_nonstandard. referenced_by_pdbx_chem_comp_nonstandard cross-reference from pdbx_chem_comp_nonstandard. pdbx_chem_comp_nonstandard.comp_id This data item is a pointer to attribute id in category chem_comp in the CHEM_COMP category. base modification sugar modification phosphate modification This data item describes modification type. 0 pdbx_chem_comp_pcm Data items in the PDBX_CHEM_COMP_PCM category provide information about the protein modifications that are described by the chemical component. An example of the category for the phosphoserine (SEP) chemical component. <PDBx:pdbx_chem_comp_pcmCategory> <PDBx:pdbx_chem_comp_pcm pcm_id="1"> <PDBx:category>Named protein modification</PDBx:category> <PDBx:comp_id>SEP</PDBx:comp_id> <PDBx:comp_id_linking_atom xsi:nil="true" /> <PDBx:modified_residue_id>SER</PDBx:modified_residue_id> <PDBx:modified_residue_id_linking_atom xsi:nil="true" /> <PDBx:polypeptide_position>Any position</PDBx:polypeptide_position> <PDBx:position>Amino-acid side chain</PDBx:position> <PDBx:type>Phosphorylation</PDBx:type> <PDBx:uniprot_specific_ptm_accession>PTM-0253</PDBx:uniprot_specific_ptm_accession> </PDBx:pdbx_chem_comp_pcm> </PDBx:pdbx_chem_comp_pcmCategory> An example of the category for the Alpha-L-fucopyranose (FUC) chemical component. <PDBx:pdbx_chem_comp_pcmCategory> <PDBx:pdbx_chem_comp_pcm pcm_id="1"> <PDBx:category>Carbohydrate</PDBx:category> <PDBx:comp_id>FUC</PDBx:comp_id> <PDBx:comp_id_linking_atom>C1</PDBx:comp_id_linking_atom> <PDBx:modified_residue_id>SER</PDBx:modified_residue_id> <PDBx:modified_residue_id_linking_atom>OG</PDBx:modified_residue_id_linking_atom> <PDBx:polypeptide_position>Any position</PDBx:polypeptide_position> <PDBx:position>Amino-acid side chain</PDBx:position> <PDBx:type xsi:nil="true" /> </PDBx:pdbx_chem_comp_pcm> <PDBx:pdbx_chem_comp_pcm pcm_id="2"> <PDBx:category>Carbohydrate</PDBx:category> <PDBx:comp_id>FUC</PDBx:comp_id> <PDBx:comp_id_linking_atom>C1</PDBx:comp_id_linking_atom> <PDBx:modified_residue_id>THR</PDBx:modified_residue_id> <PDBx:modified_residue_id_linking_atom>OG1</PDBx:modified_residue_id_linking_atom> <PDBx:polypeptide_position>Any position</PDBx:polypeptide_position> <PDBx:position>Amino-acid side chain</PDBx:position> <PDBx:type xsi:nil="true" /> </PDBx:pdbx_chem_comp_pcm> </PDBx:pdbx_chem_comp_pcmCategory> 1 1 1 1 0 1 0 1 0 1 0 1 1 1 1 1 0 1 0 1 0 1 1 pdbx_chem_comp_pcmCategory This property indicates that datablock has a category holder pdbx_chem_comp_pcmCategory. pdbx_chem_comp_pcmCategory This property indicates that pdbx_chem_comp_pcmCategory. has a category pdbx_chem_comp_pcm. pdbx_chem_comp_pcmItem Abstract datatype property for pdbx_chem_comp_pcm items. reference_to_pdbx_chem_comp_pcm cross-reference to pdbx_chem_comp_pcm. referenced_by_pdbx_chem_comp_pcm cross-reference from pdbx_chem_comp_pcm. ADP-Ribose Biotin Carbohydrate Chromophore/chromophore-like Covalent chemical modification Crosslinker Disulfide bridge Flavin Heme/heme-like Isopeptide bond Lipid/lipid-like Named protein modification Non-standard linkage Non-standard residue Nucleotide monophosphate Terminal acetylation Terminal amidation The category of protein modification. Named protein modification pdbx_chem_comp_pcm.comp_id Chemical component identifier for the CCD that contains the modification group. SEP pdbx_chem_comp_pcm.comp_id_linking_atom The atom on the modification group that covalently links the modification to the residue that is being modified. This is only added when the protein modification is linked and so the amino acid group and the modification group are described by separate CCDs. C1 pdbx_chem_comp_pcm.first_instance_model_db_code The PDB Entry ID for the first model that contains the protein modification. 4PEP pdbx_chem_comp_pcm.modified_residue_id Chemical component identifier for the amino acid residue that is being modified. SER pdbx_chem_comp_pcm.modified_residue_id_linking_atom The atom on the polypeptide residue group that covalently links the modification to the residue that is being modified. This is only added when the protein modification is linked and so the amino acid group and the modification group are described by separate CCDs. OG C-terminal N-terminal Any position The position of the modification on the polypeptide. Any position Amino-acid side chain Amino-acid backbone Amino-acid side chain and backbone The position of the modification on the amino acid. Amino acid side chain 12-Hydroxyfarnesylation 12-Oxomyristoylation 12R-Hydroxymyristoylation 14-Hydroxy-10,13-dioxo-7-heptadecenoic acid (3-Aminopropyl)(5'-adenosyl)phosphono amidation 2-Aminoadipylation 2-Aminoethylphosphorylation 2-Cholinephosphorylation 2-Hydroxyisobutyrylation 2-Oxo-5,5-dimethylhexanoylation 2-Oxobutanoic acid 2,3-Dicarboxypropylation 3-Oxoalanine 3-Phenyllactic acid (3R)-3-Hydroxybutyrylation 4-Phosphopantetheine ADP-ribosylation ADP-riboxanation AMPylation Acetamidation Acetamidomethylation Acetylation Allysine Amination Arachidoylation Archaeol Arsenylation Bacillithiolation Benzoylation Benzylation Beta-amino acid Beta-hydroxybutyrylation Beta-lysylation Beta-mercaptoethanol Biotinylation Bromination Butyrylation Carbamoylation Carboxyethylation Carboxylation Carboxymethylation cGMPylation Chlorination Cholesterylation Citrullination Crotonylation Cyanation D-amino acid Deamidation Decanoylation Decarboxylation Dehydroamino acid Dehydrocoelenterazination Dehydrogenation Dehydroxylation Deoxidation Deoxyhypusine Diacylglycerol Dihydroxyacetonation Diphosphorylation Diphthamide Dipyrromethane methylation D-lactate Dopaminylation Ethylation Ethylsulfanylation Farnesylation Fluorination Formylation GMPylation Geranylgeranylation Glutarylation Glutathionylation Glycerophosphorylation Glycerylphosphorylethanolamination Heptanoylation Hexanoylation Histaminylation Hydrogenation Hydroperoxylation Hydroxyamination Hydroxyethylation Hydroxylation Hydroxymethylation Hydroxysulfanylation Hypusine Iodination Lactoylation Laurylation Lipoylation L-lactate Malonylation Methoxylation Methylamination Methylation Methylsulfanylation Methylsulfation Myristoylation N-pyruvic acid 2-iminylation N-methylcarbamoylation Nitration Nitrosylation Noradrenylation Norleucine Norvaline Octanoylation Oleoylation Ornithine Oxidation Palmitoleoylation Palmitoylation Pentadecanoylation Pentanoylation Phosphatidylethanolamine amidation Phosphoenolpyruvate Phosphorylation Propionylation Pyridoxal phosphate Pyrrolidone carboxylic acid Pyruvic acid Retinoylation Selanylation Selenomethionine Serotonylation Stearoylation Stereoisomerisation Succinamide ring Succination Succinylation Sulfanylmethylation Sulfation Sulfhydration Tert-butylation Tert-butyloxycarbonylation Thyroxine Triiodothyronine UMPylation The type of protein modification. Phosphorylation pdbx_chem_comp_pcm.uniprot_generic_ptm_accession The UniProt PTM accession code that describes the group of PTMs of which this protein modification is a member. PTM-0252 pdbx_chem_comp_pcm.uniprot_specific_ptm_accession The UniProt PTM accession code that is an exact match for the protein modification. PTM-0253 pdbx_chem_comp_pcm.pcm_id An ordinal index for this category. 1 0 pdbx_chem_comp_related PDBX_CHEM_COMP_RELATED describes the relationship between two chemical components. Example 1 - <PDBx:pdbx_chem_comp_relatedCategory> <PDBx:pdbx_chem_comp_related comp_id="SGN" related_comp_id="GLC" relationship_type="Carbohydrate core"> </PDBx:pdbx_chem_comp_related> </PDBx:pdbx_chem_comp_relatedCategory> 0 1 1 1 1 pdbx_chem_comp_relatedCategory This property indicates that datablock has a category holder pdbx_chem_comp_relatedCategory. pdbx_chem_comp_relatedCategory This property indicates that pdbx_chem_comp_relatedCategory. has a category pdbx_chem_comp_related. pdbx_chem_comp_relatedItem Abstract datatype property for pdbx_chem_comp_related items. reference_to_pdbx_chem_comp_related cross-reference to pdbx_chem_comp_related. referenced_by_pdbx_chem_comp_related cross-reference from pdbx_chem_comp_related. pdbx_chem_comp_related.details Describes the type of relationship pdbx_chem_comp_related.comp_id The chemical component for which this relationship applies. pdbx_chem_comp_related.related_comp_id The related chemical component for which this chemical component is based. Carbohydrate core Precursor Describes the type of relationship 0 pdbx_chem_comp_subcomponent_entity_list Data items in the pdbx_chem_comp_subcomponent_entity_list category list the constituent chemical entities and entity features in this chemical component. Example 1 - <PDBx:pdbx_chem_comp_subcomponent_entity_listCategory> <PDBx:pdbx_chem_comp_subcomponent_entity_list id="1"> <PDBx:class>polymer</PDBx:class> <PDBx:parent_comp_id>CE8</PDBx:parent_comp_id> <PDBx:type>saccharide</PDBx:type> </PDBx:pdbx_chem_comp_subcomponent_entity_list> </PDBx:pdbx_chem_comp_subcomponent_entity_listCategory> 1 1 1 1 1 1 1 pdbx_chem_comp_subcomponent_entity_listCategory This property indicates that datablock has a category holder pdbx_chem_comp_subcomponent_entity_listCategory. pdbx_chem_comp_subcomponent_entity_listCategory This property indicates that pdbx_chem_comp_subcomponent_entity_listCategory. has a category pdbx_chem_comp_subcomponent_entity_list. pdbx_chem_comp_subcomponent_entity_listItem Abstract datatype property for pdbx_chem_comp_subcomponent_entity_list items. reference_to_pdbx_chem_comp_subcomponent_entity_list cross-reference to pdbx_chem_comp_subcomponent_entity_list. referenced_by_pdbx_chem_comp_subcomponent_entity_list cross-reference from pdbx_chem_comp_subcomponent_entity_list. polymer non-polymer macrolide water Defines the predominant linking type of the entity. pdbx_chem_comp_subcomponent_entity_list.parent_comp_id The parent component identifier corresponding to this entity. D-peptide linking L-peptide linking D-peptide NH3 amino terminus L-peptide NH3 amino terminus D-peptide COOH carboxy terminus L-peptide COOH carboxy terminus DNA linking RNA linking L-RNA linking L-DNA linking DNA OH 5 prime terminus RNA OH 5 prime terminus DNA OH 3 prime terminus RNA OH 3 prime terminus D-saccharide 1,4 and 1,4 linking L-saccharide 1,4 and 1,4 linking D-saccharide 1,4 and 1,6 linking L-saccharide 1,4 and 1,6 linking L-saccharide D-saccharide saccharide non-polymer peptide linking peptide-like L-gamma-peptide, C-delta linking D-gamma-peptide, C-delta linking L-beta-peptide, C-gamma linking D-beta-peptide, C-gamma linking other Defines the type of the entity. pdbx_chem_comp_subcomponent_entity_list.id Ordinal index for the entities listed in this category. 0 pdbx_chem_comp_subcomponent_struct_conn Data items in the pdbx_chem_comp_subcomponent_struct_conn list the chemical interactions among the subcomponents in the chemical component. Example 1 - <PDBx:pdbx_chem_comp_subcomponent_struct_connCategory> <PDBx:pdbx_chem_comp_subcomponent_struct_conn id="1"> <PDBx:atom_id_1> O4</PDBx:atom_id_1> <PDBx:atom_id_2> C1</PDBx:atom_id_2> <PDBx:comp_id_1>BGC</PDBx:comp_id_1> <PDBx:comp_id_2>BGC</PDBx:comp_id_2> <PDBx:entity_id_1>1</PDBx:entity_id_1> <PDBx:entity_id_2>1</PDBx:entity_id_2> <PDBx:seq_id_1>1</PDBx:seq_id_1> <PDBx:seq_id_2>2</PDBx:seq_id_2> <PDBx:type>covale</PDBx:type> </PDBx:pdbx_chem_comp_subcomponent_struct_conn> <PDBx:pdbx_chem_comp_subcomponent_struct_conn id="2"> <PDBx:atom_id_1> O4</PDBx:atom_id_1> <PDBx:atom_id_2> C1</PDBx:atom_id_2> <PDBx:comp_id_1>BGC</PDBx:comp_id_1> <PDBx:comp_id_2>BGC</PDBx:comp_id_2> <PDBx:entity_id_1>1</PDBx:entity_id_1> <PDBx:entity_id_2>1</PDBx:entity_id_2> <PDBx:seq_id_1>2</PDBx:seq_id_1> <PDBx:seq_id_2>3</PDBx:seq_id_2> <PDBx:type>covale</PDBx:type> </PDBx:pdbx_chem_comp_subcomponent_struct_conn> <PDBx:pdbx_chem_comp_subcomponent_struct_conn id="3"> <PDBx:atom_id_1> O4</PDBx:atom_id_1> <PDBx:atom_id_2> C1</PDBx:atom_id_2> <PDBx:comp_id_1>BGC</PDBx:comp_id_1> <PDBx:comp_id_2>BGC</PDBx:comp_id_2> <PDBx:entity_id_1>1</PDBx:entity_id_1> <PDBx:entity_id_2>1</PDBx:entity_id_2> <PDBx:seq_id_1>3</PDBx:seq_id_1> <PDBx:seq_id_2>4</PDBx:seq_id_2> <PDBx:type>covale</PDBx:type> </PDBx:pdbx_chem_comp_subcomponent_struct_conn> <PDBx:pdbx_chem_comp_subcomponent_struct_conn id="4"> <PDBx:atom_id_1> O4</PDBx:atom_id_1> <PDBx:atom_id_2> C1</PDBx:atom_id_2> <PDBx:comp_id_1>BGC</PDBx:comp_id_1> <PDBx:comp_id_2>BGC</PDBx:comp_id_2> <PDBx:entity_id_1>1</PDBx:entity_id_1> <PDBx:entity_id_2>1</PDBx:entity_id_2> <PDBx:seq_id_1>4</PDBx:seq_id_1> <PDBx:seq_id_2>5</PDBx:seq_id_2> <PDBx:type>covale</PDBx:type> </PDBx:pdbx_chem_comp_subcomponent_struct_conn> <PDBx:pdbx_chem_comp_subcomponent_struct_conn id="5"> <PDBx:atom_id_1> O4</PDBx:atom_id_1> <PDBx:atom_id_2> C1</PDBx:atom_id_2> <PDBx:comp_id_1>BGC</PDBx:comp_id_1> <PDBx:comp_id_2>BGC</PDBx:comp_id_2> <PDBx:entity_id_1>1</PDBx:entity_id_1> <PDBx:entity_id_2>1</PDBx:entity_id_2> <PDBx:seq_id_1>5</PDBx:seq_id_1> <PDBx:seq_id_2>6</PDBx:seq_id_2> <PDBx:type>covale</PDBx:type> </PDBx:pdbx_chem_comp_subcomponent_struct_conn> <PDBx:pdbx_chem_comp_subcomponent_struct_conn id="6"> <PDBx:atom_id_1> O4</PDBx:atom_id_1> <PDBx:atom_id_2> C1</PDBx:atom_id_2> <PDBx:comp_id_1>BGC</PDBx:comp_id_1> <PDBx:comp_id_2>BGC</PDBx:comp_id_2> <PDBx:entity_id_1>1</PDBx:entity_id_1> <PDBx:entity_id_2>1</PDBx:entity_id_2> <PDBx:seq_id_1>6</PDBx:seq_id_1> <PDBx:seq_id_2>7</PDBx:seq_id_2> <PDBx:type>covale</PDBx:type> </PDBx:pdbx_chem_comp_subcomponent_struct_conn> <PDBx:pdbx_chem_comp_subcomponent_struct_conn id="7"> <PDBx:atom_id_1> O4</PDBx:atom_id_1> <PDBx:atom_id_2> C1</PDBx:atom_id_2> <PDBx:comp_id_1>BGC</PDBx:comp_id_1> <PDBx:comp_id_2>BGC</PDBx:comp_id_2> <PDBx:entity_id_1>1</PDBx:entity_id_1> <PDBx:entity_id_2>1</PDBx:entity_id_2> <PDBx:seq_id_1>7</PDBx:seq_id_1> <PDBx:seq_id_2>8</PDBx:seq_id_2> <PDBx:type>covale</PDBx:type> </PDBx:pdbx_chem_comp_subcomponent_struct_conn> </PDBx:pdbx_chem_comp_subcomponent_struct_connCategory> 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 pdbx_chem_comp_subcomponent_struct_connCategory This property indicates that datablock has a category holder pdbx_chem_comp_subcomponent_struct_connCategory. pdbx_chem_comp_subcomponent_struct_connCategory This property indicates that pdbx_chem_comp_subcomponent_struct_connCategory. has a category pdbx_chem_comp_subcomponent_struct_conn. pdbx_chem_comp_subcomponent_struct_connItem Abstract datatype property for pdbx_chem_comp_subcomponent_struct_conn items. reference_to_pdbx_chem_comp_subcomponent_struct_conn cross-reference to pdbx_chem_comp_subcomponent_struct_conn. referenced_by_pdbx_chem_comp_subcomponent_struct_conn cross-reference from pdbx_chem_comp_subcomponent_struct_conn. pdbx_chem_comp_subcomponent_struct_conn.atom_id_1 The atom identifier for the first atom in the interaction. pdbx_chem_comp_subcomponent_struct_conn.atom_id_2 The atom identifier for the second atom in the interaction. pdbx_chem_comp_subcomponent_struct_conn.comp_id_1 The component identifier for the first atom in the interaction. pdbx_chem_comp_subcomponent_struct_conn.comp_id_2 The component identifier for the second atom in the interaction. pdbx_chem_comp_subcomponent_struct_conn.entity_id_1 The entity identifier for the first atom in the interaction. pdbx_chem_comp_subcomponent_struct_conn.entity_id_2 The entity identifier for the second atom in the interaction. pdbx_chem_comp_subcomponent_struct_conn.seq_id_1 The positional index for the first atom in the interaction. pdbx_chem_comp_subcomponent_struct_conn.seq_id_2 The positional index for the first atom in the interaction. covale disulf hydrog metalc mismat saltbr covale_base covale_sugar covale_phosphate The chemical or structural type of the interaction. pdbx_chem_comp_subcomponent_struct_conn.id Ordinal index for the interactions listed in this category. 0 pdbx_chem_comp_synonyms PDBX_CHEM_COMP_SYNONYMS holds chemical name and synonym correspondences. Example 1 - <PDBx:pdbx_chem_comp_synonymsCategory> <PDBx:pdbx_chem_comp_synonyms comp_id="ROC" ordinal="1"> <PDBx:name>Fortovase</PDBx:name> <PDBx:provenance>DRUGBANK</PDBx:provenance> </PDBx:pdbx_chem_comp_synonyms> <PDBx:pdbx_chem_comp_synonyms comp_id="ROC" ordinal="2"> <PDBx:name>SAQUINAVIR</PDBx:name> <PDBx:provenance>DRUGBANK</PDBx:provenance> </PDBx:pdbx_chem_comp_synonyms> <PDBx:pdbx_chem_comp_synonyms comp_id="ROC" ordinal="3"> <PDBx:name>RO 31-8959</PDBx:name> </PDBx:pdbx_chem_comp_synonyms> </PDBx:pdbx_chem_comp_synonymsCategory> 1 1 0 1 0 1 1 1 pdbx_chem_comp_synonymsCategory This property indicates that datablock has a category holder pdbx_chem_comp_synonymsCategory. pdbx_chem_comp_synonymsCategory This property indicates that pdbx_chem_comp_synonymsCategory. has a category pdbx_chem_comp_synonyms. pdbx_chem_comp_synonymsItem Abstract datatype property for pdbx_chem_comp_synonyms items. reference_to_pdbx_chem_comp_synonyms cross-reference to pdbx_chem_comp_synonyms. referenced_by_pdbx_chem_comp_synonyms cross-reference from pdbx_chem_comp_synonyms. pdbx_chem_comp_synonyms.name The synonym of this particular chemical component. AUTHOR DRUGBANK CHEBI CHEMBL PDB PUBCHEM The provenance of this synonym. pdbx_chem_comp_synonyms.type The type of this synonym. Preferred Trade name pdbx_chem_comp_synonyms.comp_id The chemical component for which this synonym applies. pdbx_chem_comp_synonyms.ordinal An ordinal index for this category 0 pdbx_chem_comp_upload_depositor_info Data items in the PDBX_CHEM_COMP_UPLOAD_DEPOSITOR_INFO category record details of the uploaded files related to depositor provided chemical assignments. Example 1 - <PDBx:pdbx_chem_comp_upload_depositor_infoCategory> <PDBx:pdbx_chem_comp_upload_depositor_info ordinal="1"> <PDBx:comp_id>GNC</PDBx:comp_id> <PDBx:upload_file_name>GNC.gif</PDBx:upload_file_name> <PDBx:upload_file_type>GIF</PDBx:upload_file_type> </PDBx:pdbx_chem_comp_upload_depositor_info> </PDBx:pdbx_chem_comp_upload_depositor_infoCategory> 1 1 1 1 1 1 1 pdbx_chem_comp_upload_depositor_infoCategory This property indicates that datablock has a category holder pdbx_chem_comp_upload_depositor_infoCategory. pdbx_chem_comp_upload_depositor_infoCategory This property indicates that pdbx_chem_comp_upload_depositor_infoCategory. has a category pdbx_chem_comp_upload_depositor_info. pdbx_chem_comp_upload_depositor_infoItem Abstract datatype property for pdbx_chem_comp_upload_depositor_info items. reference_to_pdbx_chem_comp_upload_depositor_info cross-reference to pdbx_chem_comp_upload_depositor_info. referenced_by_pdbx_chem_comp_upload_depositor_info cross-reference from pdbx_chem_comp_upload_depositor_info. pdbx_chem_comp_upload_depositor_info.comp_id The chemical component identifier used by the depositor to represent this component. pdbx_chem_comp_upload_depositor_info.upload_file_name The name of the uploaded file containing information about this component. GIF JPEG PNG SVG TIFF other The type of the uploaded file containing information about this component. pdbx_chem_comp_upload_depositor_info.ordinal Ordinal index for this category. 0 pdbx_columninfo <PDBx:pdbx_columninfoCategory> <PDBx:pdbx_columninfo columnname="id" tablename="summary"> <PDBx:WWW_Report_Criteria>1</PDBx:WWW_Report_Criteria> <PDBx:WWW_Selection_Criteria>1</PDBx:WWW_Selection_Criteria> <PDBx:column_serial_no>1</PDBx:column_serial_no> <PDBx:description>id code</PDBx:description> <PDBx:example>id1, id2</PDBx:example> <PDBx:table_serial_no>1</PDBx:table_serial_no> <PDBx:type>1</PDBx:type> </PDBx:pdbx_columninfo> </PDBx:pdbx_columninfoCategory> 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 pdbx_columninfoCategory This property indicates that datablock has a category holder pdbx_columninfoCategory. pdbx_columninfoCategory This property indicates that pdbx_columninfoCategory. has a category pdbx_columninfo. pdbx_columninfoItem Abstract datatype property for pdbx_columninfo items. reference_to_pdbx_columninfo cross-reference to pdbx_columninfo. referenced_by_pdbx_columninfo cross-reference from pdbx_columninfo. pdbx_columninfo.WWW_Report_Criteria SQL column visibility in WWW reports queries. 0=no, 1=yes pdbx_columninfo.WWW_Selection_Criteria SQL column visibility in WWW selection querires. 0=no, 1=yes pdbx_columninfo.column_serial_no SQL column serial number. 1,2,3,4,... pdbx_columninfo.description SQL column description. Table of solvent coordinates pdbx_columninfo.example SQL column example. Table of solvent coordinates pdbx_columninfo.table_serial_no SQL table serial number. 1,2,3,4,... pdbx_columninfo.type SQL column type. 1:integer, 2:float, 3:string-single-left, 4:string-single-right, 5:string-multi-left, 6:string-multi-right, 7:angle, 8:boolean, 9:single character, 10:author or atom name column, 11: Date pdbx_columninfo.columnname SQL column name. id pdbx_columninfo.tablename SQL table name. structure_summary 0 pdbx_connect Local data items describing ligand and monomer chemical features. 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 pdbx_connectCategory This property indicates that datablock has a category holder pdbx_connectCategory. pdbx_connectCategory This property indicates that pdbx_connectCategory. has a category pdbx_connect. pdbx_connectItem Abstract datatype property for pdbx_connect items. reference_to_pdbx_connect cross-reference to pdbx_connect. referenced_by_pdbx_connect cross-reference from pdbx_connect. pdbx_connect.class_1 Internal classification type 1. pdbx_connect.class_2 Internal classification type 2. pdbx_connect.date Date added. pdbx_connect.formal_charge Formal charge if nonzero pdbx_connect.formul Place-holder for PDB record FORMUL pdbx_connect.hetgroup_chemical_name Place-holder for PDB record HETNAM pdbx_connect.hetgroup_name Place-holder for PDB record HET pdbx_connect.modified_date Date of last modification. pdbx_connect.parent_residue Parent residue pdbx_connect.status Release status associated with this component. pdbx_connect.type Approximately corresponds to attribute type in category chem_comp pdbx_connect.res_name Unique (typically 3-letter code) identifier for chemical group. 0 pdbx_connect_atom Local data items describing ligand and monomer atom names and connectivity. 0 1 0 1 1 1 1 1 1 1 1 pdbx_connect_atomCategory This property indicates that datablock has a category holder pdbx_connect_atomCategory. pdbx_connect_atomCategory This property indicates that pdbx_connect_atomCategory. has a category pdbx_connect_atom. pdbx_connect_atomItem Abstract datatype property for pdbx_connect_atom items. reference_to_pdbx_connect_atom cross-reference to pdbx_connect_atom. referenced_by_pdbx_connect_atom cross-reference from pdbx_connect_atom. pdbx_connect_atom.align_pos Starting column of atom name in PDB atom field. pdbx_connect_atom.bond_type Bond type. pdbx_connect_atom.charge Charge pdbx_connect_atom.type_symbol Element symbol pdbx_connect_atom.atom_name Uniquely identifies the atom within the component. pdbx_connect_atom.connect_to Identifies a connected atom within the component. pdbx_connect_atom.res_name Unique (typically 3-letter code) identifier for chemical group. 0 pdbx_connect_modification Local data items describing ligand and monomer modifications. 1 1 1 pdbx_connect_modificationCategory This property indicates that datablock has a category holder pdbx_connect_modificationCategory. pdbx_connect_modificationCategory This property indicates that pdbx_connect_modificationCategory. has a category pdbx_connect_modification. pdbx_connect_modificationItem Abstract datatype property for pdbx_connect_modification items. reference_to_pdbx_connect_modification cross-reference to pdbx_connect_modification. referenced_by_pdbx_connect_modification cross-reference from pdbx_connect_modification. pdbx_connect_modification.modification Type of modification pdbx_connect_modification.res_name Unique (typically 3-letter code) identifier for chemical group. 0 pdbx_connect_type Local data items describing ligand and monomer type information. 0 1 0 1 1 pdbx_connect_typeCategory This property indicates that datablock has a category holder pdbx_connect_typeCategory. pdbx_connect_typeCategory This property indicates that pdbx_connect_typeCategory. has a category pdbx_connect_type. pdbx_connect_typeItem Abstract datatype property for pdbx_connect_type items. reference_to_pdbx_connect_type cross-reference to pdbx_connect_type. referenced_by_pdbx_connect_type cross-reference from pdbx_connect_type. pdbx_connect_type.modified Indicates a modified chemical component. pdbx_connect_type.ndbTokenType Internal chemical type identifier used by NDB. pdbx_connect_type.res_name Unique (typically 3-letter code) identifier for chemical group. 0 pdbx_construct Data items in the PDBX_CONSTRUCT category specify a sequence of nucleic acids or amino acids. It is a catch-all that may be used to provide details of sequences known to be relevant to the project as well as primers, plasmids, proteins and such like that are either used or produced during the protein production process. Molecules described here are not necessarily complete, so for instance it would be possible to include either a complete plasmid or just its insert. This category may be considered as an abbreviated form of _entity where the molecules described are not required to appear in the final co-ordinates. Note that the details provided here all pertain to a single entry as defined at deposition. It is anticipated that attribute id in category pdbx_construct would also be composed of a sequence that is unique within a given site prefixed by a code that identifies that site and would, therefore, be GLOBALLY unique. Thus this category could also be used locally to store details about the different constructs used during protein production without reference to the entry_id (which only becomes a meaningful concept during deposition). Example 1 - hypothetical example <PDBx:pdbx_constructCategory> <PDBx:pdbx_construct id="1"> <PDBx:entity_id>1</PDBx:entity_id> <PDBx:entry_id>111000111</PDBx:entry_id> <PDBx:seq> gatgctgtag gcataggctt ggttatgccg gtactgccgg gcctcttgcg ggatatcgtc gctcaaggcg cactcccgtt ctggataatg ttttttgcgc cgacatcata acggttctgg caaatattct gaaatgagct gttgacaatt aatcatcgat aagcttcttg # - - - - data truncated for brevity - - - -</PDBx:seq> <PDBx:type>DNA</PDBx:type> </PDBx:pdbx_construct> </PDBx:pdbx_constructCategory> 0 1 0 1 0 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 pdbx_constructCategory This property indicates that datablock has a category holder pdbx_constructCategory. pdbx_constructCategory This property indicates that pdbx_constructCategory. has a category pdbx_construct. pdbx_constructItem Abstract datatype property for pdbx_construct items. reference_to_pdbx_construct cross-reference to pdbx_construct. referenced_by_pdbx_construct cross-reference from pdbx_construct. plasmid protein insert primer transcript The primary function of the construct. This should be considered as a guideline only. pdbx_construct.date The date that the sequence was determined. 2003-12-25 2003-12-25:09:00 pdbx_construct.details Additional details about the construct that cannot be represented in the category _pdbx_construct_feature. pdbx_construct.entity_id In cases where the construct IS found in the co-ordinates then this item provides a pointer to attribute id in category entity in the ENTITY category for the corresponding molecule. pdbx_construct.entry_id The value of attribute entry_id in category pdbx_construct uniquely identifies a sample consisting of one or more proteins whose structure is to be determined. This is a pointer to attribute id in category entry. This item may be a site dependent bar code. pdbx_construct.name attribute name in category pdbx_construct provides a placeholder for the local name of the construct, for example the plasmid name if this category is used to list plasmids. pdbx_construct.organisation attribute organisation in category pdbx_construct describes the organisation in which the attribute id in category pdbx_construct is unique. This will normally be the lab in which the constrcut originated. It is envisaged that this item will permit a globally unique identifier to be constructed in cases where this is not possible from the attribute id in category pdbx_construct alone. pdbx_construct.robot_id In cases where the sequence has been determined by a robot this data item provides a pointer to pdbx_robot_system.id in the PDBX_ROBOT_SYSTEM category for the robot responsible pdbx_construct.seq sequence expressed as string of one-letter base codes or one letter amino acid codes. Unusual residues may be represented either using the appropriate one letter code wild cards or by the three letter code in parentheses. gatgctgtag gcataggctt ggttatgccg gtactgccgg gcctcttgcg ggatatcgtc gctcaaggcg cactcccgtt ctggataatg ttttttgcgc cgacatcata acggttctgg caaatattct gaaatgagct gttgacaatt aatcatcgat aagcttcttg DNA RNA cDNA mRNA tRNA protein The type of nucleic acid sequence in the construct. Note that to find all the DNA molecules it is necessary to search for DNA + cDNA and for RNA, RNA + mRNA + tRNA. pdbx_construct.id The value of attribute id in category pdbx_construct must uniquely identify a record in the PDBX_CONSTRUCT list and should be arranged so that it is composed of a site-speicific prefix combined with a value that is unique within a given site.Note that this item need not be a number; it can be any unique identifier. 0 pdbx_construct_feature Data items in the PDBX_CONSTRUCT_FEATURE category may be used to specify various properties of a nucleic acid sequence used during protein production. Example 1 - vector pUC28 <PDBx:pdbx_construct_featureCategory> <PDBx:pdbx_construct_feature construct_id="1" id="1"> <PDBx:details>pKK84-1 ClaI 5260bp 5247..5247 ptac11 TaqI-TaqI 192bp, -35 trp promoter -&gt; pEA300 5452bp</PDBx:details> <PDBx:end_seq xsi:nil="true" /> <PDBx:entry_id>111000111</PDBx:entry_id> <PDBx:start_seq xsi:nil="true" /> <PDBx:type xsi:nil="true" /> </PDBx:pdbx_construct_feature> <PDBx:pdbx_construct_feature construct_id="1" id="2"> <PDBx:details>pKK84-1 1..5246 5246bp ClaI = AT^CGAT TaqI = T^CGA cgact...</PDBx:details> <PDBx:end_seq xsi:nil="true" /> <PDBx:entry_id>111000111</PDBx:entry_id> <PDBx:start_seq xsi:nil="true" /> <PDBx:type xsi:nil="true" /> </PDBx:pdbx_construct_feature> <PDBx:pdbx_construct_feature construct_id="1" id="3"> <PDBx:details>ptac11 190bp ...cat TaqI = T^CGA ClaI = AT^CGAT</PDBx:details> <PDBx:end_seq>5436</PDBx:end_seq> <PDBx:entry_id>111000111</PDBx:entry_id> <PDBx:start_seq>5247</PDBx:start_seq> <PDBx:type xsi:nil="true" /> </PDBx:pdbx_construct_feature> <PDBx:pdbx_construct_feature construct_id="1" id="4"> <PDBx:details>pKK84-1 5247..5260 14bp</PDBx:details> <PDBx:end_seq>5450</PDBx:end_seq> <PDBx:entry_id>111000111</PDBx:entry_id> <PDBx:start_seq>5437</PDBx:start_seq> <PDBx:type xsi:nil="true" /> </PDBx:pdbx_construct_feature> <PDBx:pdbx_construct_feature construct_id="1" id="5"> <PDBx:details>SIT unique EcoRI-ClaI-HindIII-BamHI-PvuII</PDBx:details> <PDBx:end_seq xsi:nil="true" /> <PDBx:entry_id>111000111</PDBx:entry_id> <PDBx:start_seq xsi:nil="true" /> <PDBx:type>misc_binding</PDBx:type> </PDBx:pdbx_construct_feature> <PDBx:pdbx_construct_feature construct_id="1" id="6"> <PDBx:details>ORI E. coli pMB1 (ColE1 and pBR322)</PDBx:details> <PDBx:end_seq xsi:nil="true" /> <PDBx:entry_id>111000111</PDBx:entry_id> <PDBx:start_seq xsi:nil="true" /> <PDBx:type>rep_origin</PDBx:type> </PDBx:pdbx_construct_feature> <PDBx:pdbx_construct_feature construct_id="1" id="7"> <PDBx:details>PRO E. coli trp</PDBx:details> <PDBx:end_seq xsi:nil="true" /> <PDBx:entry_id>111000111</PDBx:entry_id> <PDBx:start_seq xsi:nil="true" /> <PDBx:type>promoter</PDBx:type> </PDBx:pdbx_construct_feature> <PDBx:pdbx_construct_feature construct_id="1" id="8"> <PDBx:details>ANT E. coli beta-lactamase gene (bla) ampicillin resistance gene (apr/amp)</PDBx:details> <PDBx:end_seq xsi:nil="true" /> <PDBx:entry_id>111000111</PDBx:entry_id> <PDBx:start_seq xsi:nil="true" /> <PDBx:type>CDS</PDBx:type> </PDBx:pdbx_construct_feature> </PDBx:pdbx_construct_featureCategory> 0 1 0 1 1 1 0 1 0 1 1 1 pdbx_construct_featureCategory This property indicates that datablock has a category holder pdbx_construct_featureCategory. pdbx_construct_featureCategory This property indicates that pdbx_construct_featureCategory. has a category pdbx_construct_feature. pdbx_construct_featureItem Abstract datatype property for pdbx_construct_feature items. reference_to_pdbx_construct_feature cross-reference to pdbx_construct_feature. referenced_by_pdbx_construct_feature cross-reference from pdbx_construct_feature. pdbx_construct_feature.details Details that describe the feature pdbx_construct_feature.end_seq The sequence position at which the feature ends pdbx_construct_feature.entry_id The value of attribute entry_id in category pdbx_construct_feature uniquely identifies a sample consisting of one or more proteins whose structure is to be determined. This is a pointer to attribute id in category entry. This item may be a site dependent bar code. pdbx_construct_feature.start_seq The sequence position at which the feature begins pdbx_construct_feature.type The type of the feature pdbx_construct_feature.construct_id The value of attribute construct_id in category pdbx_construct_feature uniquely identifies the construct with which the feature is associated. This is a pointer to attribute id in category pdbx_construct This item may be a site dependent bar code. pdbx_construct_feature.id The value of attribute id in category pdbx_construct_feature must uniquely identify a record in the PDBX_CONSTRUCT_FEATURE list. Note that this item need not be a number; it can be any unique identifier. 0 pdbx_contact_author Data items in the PDBX_CONTACT_AUTHOR category record details about the name and address of the author to be contacted concerning the contents of this data block. This category atomizes information to a greater degree than the standard AUDIT_CONTACT_AUTHOR category. Example 1 - <PDBx:pdbx_contact_authorCategory> <PDBx:pdbx_contact_author id="1"> <PDBx:address_1>Department of Biophysical Chemistry</PDBx:address_1> <PDBx:address_2>Merck Research Laboratories</PDBx:address_2> <PDBx:address_3>P. O. Box 2000, Ry80M203</PDBx:address_3> <PDBx:city>Rahway</PDBx:city> <PDBx:country>UNITED STATES</PDBx:country> <PDBx:email>paula_fitzgerald@merck.com</PDBx:email> <PDBx:fax>908 594 6645</PDBx:fax> <PDBx:name_first>Paula</PDBx:name_first> <PDBx:name_last>Fitzgerald</PDBx:name_last> <PDBx:name_mi>M.D.</PDBx:name_mi> <PDBx:name_salutation>Dr.</PDBx:name_salutation> <PDBx:organization_type>commercial</PDBx:organization_type> <PDBx:phone>908 594 5510</PDBx:phone> <PDBx:postal_code>07065</PDBx:postal_code> <PDBx:role>principal investigator/group leader</PDBx:role> <PDBx:state_province>New Jersey</PDBx:state_province> </PDBx:pdbx_contact_author> </PDBx:pdbx_contact_authorCategory> 0 1 0 1 0 1 0 1 0 1 0 1 1 1 0 1 0 1 0 1 1 1 1 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 pdbx_contact_authorCategory This property indicates that datablock has a category holder pdbx_contact_authorCategory. pdbx_contact_authorCategory This property indicates that pdbx_contact_authorCategory. has a category pdbx_contact_author. pdbx_contact_authorItem Abstract datatype property for pdbx_contact_author items. reference_to_pdbx_contact_author cross-reference to pdbx_contact_author. referenced_by_pdbx_contact_author cross-reference from pdbx_contact_author. pdbx_contact_author.address_1 The mailing address of the author of the data block to whom correspondence should be addressed, line 1 of 3. 610 Taylor Road pdbx_contact_author.address_2 The mailing address of the author of the data block to whom correspondence should be addressed, line 2 of 3. Department of Chemistry and Chemical Biology pdbx_contact_author.address_3 The mailing address of the author of the data block to whom correspondence should be addressed, line 3 of 3. Busch Campus pdbx_contact_author.city The mailing address of the author of the data block to whom correspondence should be addressed, city. Piscataway AFRICA ANTARTICA ASIA AUSTRALIA EUROPE NORTH AMERICA SOUTH AMERICA The continent of the author of the data block to whom correspondence should be addressed. AFRICA ANTARTICA ASIA AUSTRALIA EUROPE NORTH AMERICA SOUTH AMERICA pdbx_contact_author.country The country/region of the author of the data block to whom correspondence should be addressed. UNITED STATES UNITED KINGDOM AUSTRALIA pdbx_contact_author.email The electronic mail address of the author of the data block to whom correspondence should be addressed, in a form recognisable to international networks. name@host.domain.country bm@iucr.ac.uk pdbx_contact_author.fax The facsimile telephone number of the author of the data block to whom correspondence should be addressed. The recommended style includes the international dialing prefix, the area code in parentheses, followed by the local number with no spaces. 12(34) 947 7334 732 445 0103 pdbx_contact_author.identifier_ORCID The Open Researcher and Contributor ID (ORCID). 0000-0002-6681-547X pdbx_contact_author.legacy_address The mailing address of the author of the data block to whom correspondence should be addressed transfered from attribute address in category audit_contact_author Busch Campus pdbx_contact_author.name_first The first name of the author of the data block to whom correspondence should be addressed. Percival Loyd Susan pdbx_contact_author.name_last The last name of the author of the data block to whom correspondence should be addressed. Samuels Rodgers pdbx_contact_author.name_mi The middle initial(s) of the author of the data block to whom correspondence should be addressed. T. M.F. Dr. Prof. Mr. Ms. Mrs. The salutation of the author of the data block to whom correspondence should be addressed. Dr. Prof. Mr. Ms. Mrs. academic commercial government other The organization type to which this author is affiliated. academic commercial government other pdbx_contact_author.phone The telephone number of the author of the data block to whom correspondence should be addressed. The recommended style includes the international dialing prefix, the area code in parentheses, followed by the local number and any extension number prefixed by 'x', with no spaces. The earlier convention of including the international dialing prefixes in parentheses is no longer recommended. 12 (34) 947 7330 947 732 0103 x8320 pdbx_contact_author.postal_code The mailing address of the author of the data block to whom correspondence should be addressed, zip code. 08854 principal investigator/group leader responsible scientist investigator The role of this author in the project depositing this data. principal investigator/group leader responsible scientist investigator pdbx_contact_author.state_province The mailing address of the author of the data block to whom correspondence should be addressed, state or province. New Jersey 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 A unique integer identifier for this author 1 2 3 0 pdbx_coord Gives information about what kind of coordinates are available. 1 1 1 1 1 1 1 1 1 pdbx_coordCategory This property indicates that datablock has a category holder pdbx_coordCategory. pdbx_coordCategory This property indicates that pdbx_coordCategory. has a category pdbx_coord. pdbx_coordItem Abstract datatype property for pdbx_coord items. reference_to_pdbx_coord cross-reference to pdbx_coord. referenced_by_pdbx_coord cross-reference from pdbx_coord. Y P NA Gives information if the coordinates for the main chain atoms are available. Y Y N Gives information if the coordinates for hydrogen atoms are available. Y Y N Gives information if the coordinates for solvent atoms are available. Y Y P N H Gives information if the structure factors for this entry are available. Y pdbx_coord.entry_id The entry identifier. 0 pdbx_coordinate_model The details of the composition of the coordinate model. Example 1 - <PDBx:pdbx_coordinate_modelCategory> <PDBx:pdbx_coordinate_model asym_id="A"> <PDBx:type>CA ATOMS ONLY</PDBx:type> </PDBx:pdbx_coordinate_model> <PDBx:pdbx_coordinate_model asym_id="B"> <PDBx:type>CA ATOMS ONLY</PDBx:type> </PDBx:pdbx_coordinate_model> <PDBx:pdbx_coordinate_model asym_id="X"> <PDBx:type>P ATOMS ONLY</PDBx:type> </PDBx:pdbx_coordinate_model> <PDBx:pdbx_coordinate_model asym_id="Y"> <PDBx:type>P ATOMS ONLY</PDBx:type> </PDBx:pdbx_coordinate_model> </PDBx:pdbx_coordinate_modelCategory> 1 1 1 pdbx_coordinate_modelCategory This property indicates that datablock has a category holder pdbx_coordinate_modelCategory. pdbx_coordinate_modelCategory This property indicates that pdbx_coordinate_modelCategory. has a category pdbx_coordinate_model. pdbx_coordinate_modelItem Abstract datatype property for pdbx_coordinate_model items. reference_to_pdbx_coordinate_model cross-reference to pdbx_coordinate_model. referenced_by_pdbx_coordinate_model cross-reference from pdbx_coordinate_model. CA ATOMS ONLY P ATOMS ONLY A classification of the composition of the coordinate model. CA ATOMS ONLY P ATOMS ONLY pdbx_coordinate_model.asym_id A reference to attribute id in category struct_asym. 1 A 0 pdbx_crystal_alignment Data in the PDBX_CRYSTAL_ALIGNMENT are produced by log files from programs during indexing 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 pdbx_crystal_alignmentCategory This property indicates that datablock has a category holder pdbx_crystal_alignmentCategory. pdbx_crystal_alignmentCategory This property indicates that pdbx_crystal_alignmentCategory. has a category pdbx_crystal_alignment. pdbx_crystal_alignmentItem Abstract datatype property for pdbx_crystal_alignment items. reference_to_pdbx_crystal_alignment cross-reference to pdbx_crystal_alignment. referenced_by_pdbx_crystal_alignment cross-reference from pdbx_crystal_alignment. pdbx_crystal_alignment.crossfire_x Angular spread (in degrees) of incident X-ray along the horizontal (x) direction. Default is 0. pdbx_crystal_alignment.crossfire_x_esd The estimated deviation of angular spread (in degrees) of incident X-ray along the horizontal (x) direction. pdbx_crystal_alignment.crossfire_xy Correlated xy component of the beam spread. This tends to be zero within error (in degrees^2). pdbx_crystal_alignment.crossfire_xy_esd The estimated deviation of correlated xy component of the beam spread (in degrees^2). pdbx_crystal_alignment.crossfire_y Angular spread (in degrees) of incident X-ray along the vertical (y) direction. Default is 0. pdbx_crystal_alignment.crossfire_y_esd The estimated deviation of angular spread (in degrees) of incident X-ray along the vertical (y) direction. pdbx_crystal_alignment.crystal_to_detector_distance Distance (mm) from crystal to detector. pdbx_crystal_alignment.crystal_to_detector_distance_esd The estimated deviation of distance (mm) from crystal to detector. pdbx_crystal_alignment.crysx_spindle Crystal mis-orientation angle (in degree) on x axis (spindle). pdbx_crystal_alignment.crysx_spindle_esd The estimated deviation of orientation angle (in degree) on x axis. pdbx_crystal_alignment.crysy_vertical Crystal mis-orientation angle (in degree) on y axis (vertical). pdbx_crystal_alignment.crysy_vertical_esd The estimated deviation of orientation angle (in degree) on y axis. pdbx_crystal_alignment.crysz_beam Crystal mis-orientation angle (in degree) on z axis (in beam). pdbx_crystal_alignment.crysz_beam_esd The estimated deviation of orientation angle (in degree) on yzaxis. pdbx_crystal_alignment.oscillation_end Ending oscillation angle (in degrees) (default end = start + range). pdbx_crystal_alignment.oscillation_range The actual oscillation angle (normally <1.0 degree). pdbx_crystal_alignment.oscillation_start Starting oscillation angle (in degrees) . pdbx_crystal_alignment.overall_beam_divergence Isotropic distribution of photon angles from the source impacting on the crystal in degrees. Note this is typically a derived quantity, inferred from measuring the radial profile of the measured reflections, and it may be convolved with effects from the bandpass. pdbx_crystal_alignment.overall_beam_divergence_esd The uncertainty in the beam divergence estimate. pdbx_crystal_alignment.xbeam Distance (mm) from the edge of data to beam spot (in X direction). pdbx_crystal_alignment.xbeam_esd The estimated deviation of xbeam (mm). pdbx_crystal_alignment.ybeam Distance from (mm) the edge of data to beam spot (in Y direction). pdbx_crystal_alignment.ybeam_esd The estimated deviation of ybeam (mm). pdbx_crystal_alignment.crystal_id The identifer of the crystal. 0 pdbx_data_processing_cell Crystallographic cell specifications used in data processing. 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 pdbx_data_processing_cellCategory This property indicates that datablock has a category holder pdbx_data_processing_cellCategory. pdbx_data_processing_cellCategory This property indicates that pdbx_data_processing_cellCategory. has a category pdbx_data_processing_cell. pdbx_data_processing_cellItem Abstract datatype property for pdbx_data_processing_cell items. reference_to_pdbx_data_processing_cell cross-reference to pdbx_data_processing_cell. referenced_by_pdbx_data_processing_cell cross-reference from pdbx_data_processing_cell. pdbx_data_processing_cell.a Unit cell length A 58.39 pdbx_data_processing_cell.a_tolerance Tolerance in unit cell length A 0.04 pdbx_data_processing_cell.alpha Unit cell angle alpha. 90.0 pdbx_data_processing_cell.alpha_tolerance Tolerance in unit cell angle alpha. 0.04 pdbx_data_processing_cell.b Unit cell length B 58.39 pdbx_data_processing_cell.b_tolerance Tolerance in unit cell length B 0.04 pdbx_data_processing_cell.beta Unit cell angle beta. 90.0 pdbx_data_processing_cell.beta_tolerance Tolerance in unit cell angle beta. 0.04 pdbx_data_processing_cell.c Unit cell length C 58.39 pdbx_data_processing_cell.c_tolerance Tolerance in unit cell length C 0.04 pdbx_data_processing_cell.gamma Unit cell angle gamma. 90.0 pdbx_data_processing_cell.gamma_tolerance Tolerance in unit cell angle gamma. 0.04 pdbx_data_processing_cell.mosaicity Unit cell mosaicity. 1000.0 pdbx_data_processing_cell.resolution_range Resolution range. 20.0 - edge pdbx_data_processing_cell.space_group Space group name. P 21 21 21 pdbx_data_processing_cell.volume Unit cell volume. 245543.0 pdbx_data_processing_cell.entry_id The value of attribute entry_id in category pdbx_data_processing_cell identifies the data block. 0 pdbx_data_processing_detector Details of the detector used at data collection site. 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 pdbx_data_processing_detectorCategory This property indicates that datablock has a category holder pdbx_data_processing_detectorCategory. pdbx_data_processing_detectorCategory This property indicates that pdbx_data_processing_detectorCategory. has a category pdbx_data_processing_detector. pdbx_data_processing_detectorItem Abstract datatype property for pdbx_data_processing_detector items. reference_to_pdbx_data_processing_detector cross-reference to pdbx_data_processing_detector. referenced_by_pdbx_data_processing_detector cross-reference from pdbx_data_processing_detector. pdbx_data_processing_detector.beam_position_x The sample position in the beam in the X direction. 28.026 pdbx_data_processing_detector.beam_position_y The sample position in the beam in the Y direction. 31.832 pdbx_data_processing_detector.cassette_rot_x The cassette rotation about the X axis. -0.192 pdbx_data_processing_detector.cassette_rot_y The cassette rotation about the Y axis. -0.238 pdbx_data_processing_detector.cassette_rot_z The cassette rotation about the Z axis. -0.053 pdbx_data_processing_detector.crossfire_x The detector crossfire value in the X direction. 0.572 pdbx_data_processing_detector.crossfire_xy The detector coupled crossfire value for XY. -0.019 pdbx_data_processing_detector.crossfire_y The detector crossfire value in the Y direction. 0.504 pdbx_data_processing_detector.crystal_data_id Identifier for crystal on which data was collected. s04f001.kcd pdbx_data_processing_detector.date Data collection date. Nov 12, 1999 pdbx_data_processing_detector.experimentor Name of experimentor. Wladek Minor pdbx_data_processing_detector.name The name and type of detector. CCD Nonius binned pdbx_data_processing_detector.polarization The polarization measured in data collection. -0.03 pdbx_data_processing_detector.processing_files File system names for the data processing files. s04f001.kcd pdbx_data_processing_detector.processing_path File system path to processing data files. /u8/wladek/nonius-CDW pdbx_data_processing_detector.scale_y The value applied to the Y direction. 1.0 pdbx_data_processing_detector.skew The skew value. 0.0 pdbx_data_processing_detector.wavelength The wavelength of data collection. 0.71074 pdbx_data_processing_detector.entry_id The value of attribute entry_id in category pdbx_data_processing_detector identifies the data block. 0 pdbx_data_processing_reflns Details of reflections used in data processing. 0 1 0 1 0 1 0 1 0 1 1 pdbx_data_processing_reflnsCategory This property indicates that datablock has a category holder pdbx_data_processing_reflnsCategory. pdbx_data_processing_reflnsCategory This property indicates that pdbx_data_processing_reflnsCategory. has a category pdbx_data_processing_reflns. pdbx_data_processing_reflnsItem Abstract datatype property for pdbx_data_processing_reflns items. reference_to_pdbx_data_processing_reflns cross-reference to pdbx_data_processing_reflns. referenced_by_pdbx_data_processing_reflns cross-reference from pdbx_data_processing_reflns. pdbx_data_processing_reflns.R_factor_all_linear Total linear R factor in data processing. 0.021 pdbx_data_processing_reflns.number_all Total number of reflections used in data processing. 9744 pdbx_data_processing_reflns.number_marked_reject Total number of reflections marked for rejection in data processing. 30 pdbx_data_processing_reflns.percent_marked_reject Percent of reflections marked for rejection in data processing. 0.02 pdbx_data_processing_reflns.percent_rejected Percent of reflections rejected in data processing. 0.01 pdbx_data_processing_reflns.entry_id The value of attribute entry_id in category pdbx_data_processing_reflns identifies the data block. 0 pdbx_data_processing_status Data items in the PDBX_DATA_PROCESSING_STATUS category record data processing instructions for workflow processing tasks. Example 1 - <PDBx:pdbx_data_processing_statusCategory> <PDBx:pdbx_data_processing_status status="skip" task_name="site"></PDBx:pdbx_data_processing_status> <PDBx:pdbx_data_processing_status status="skip" task_name="link"></PDBx:pdbx_data_processing_status> <PDBx:pdbx_data_processing_status status="skip" task_name="helix"></PDBx:pdbx_data_processing_status> <PDBx:pdbx_data_processing_status status="skip" task_name="solvent position"></PDBx:pdbx_data_processing_status> <PDBx:pdbx_data_processing_status status="skip" task_name="ssbond"></PDBx:pdbx_data_processing_status> </PDBx:pdbx_data_processing_statusCategory> 1 1 pdbx_data_processing_statusCategory This property indicates that datablock has a category holder pdbx_data_processing_statusCategory. pdbx_data_processing_statusCategory This property indicates that pdbx_data_processing_statusCategory. has a category pdbx_data_processing_status. pdbx_data_processing_statusItem Abstract datatype property for pdbx_data_processing_status items. reference_to_pdbx_data_processing_status cross-reference to pdbx_data_processing_status. referenced_by_pdbx_data_processing_status cross-reference from pdbx_data_processing_status. pdbx_data_processing_status.status A data processing workflow task status code. skip pdbx_data_processing_status.task_name A data processing workflow task name. site link helix sheet solvent position 0 pdbx_data_usage The PDBX_DATA_USAGE category provides information on licensing an disclaimers of the file it is in Example 1 <PDBx:pdbx_data_usageCategory> <PDBx:pdbx_data_usage id="1"> <PDBx:details>Data in this file are subject to CC0 creative commons license</PDBx:details> <PDBx:name>CC0</PDBx:name> <PDBx:type>license</PDBx:type> <PDBx:url>https://creativecommons.org/share-your-work/public-domain/cc0</PDBx:url> </PDBx:pdbx_data_usage> <PDBx:pdbx_data_usage id="2"> <PDBx:details> You have the right to use this file provided that the license remains intact</PDBx:details> <PDBx:type>disclaimer</PDBx:type> </PDBx:pdbx_data_usage> </PDBx:pdbx_data_usageCategory> 1 1 0 1 1 1 0 1 1 pdbx_data_usageCategory This property indicates that datablock has a category holder pdbx_data_usageCategory. pdbx_data_usageCategory This property indicates that pdbx_data_usageCategory. has a category pdbx_data_usage. pdbx_data_usageItem Abstract datatype property for pdbx_data_usage items. reference_to_pdbx_data_usage cross-reference to pdbx_data_usage. referenced_by_pdbx_data_usage cross-reference from pdbx_data_usage. pdbx_data_usage.details Provides the details of usage for a particular type. pdbx_data_usage.name An optional well known name for the _pdbx_usage_data. license disclaimer Describes the type of data_usage. license pdbx_data_usage.url Provides the an optional url for more details of the particular type. pdbx_data_usage.id Uniquely identifies an data_usage 1 0 pdbx_database_PDB_master The PDBX_DATABASE_PDB_MASTER category provides placeholders for the count of various PDB record types. 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 pdbx_database_PDB_masterCategory This property indicates that datablock has a category holder pdbx_database_PDB_masterCategory. pdbx_database_PDB_masterCategory This property indicates that pdbx_database_PDB_masterCategory. has a category pdbx_database_PDB_master. pdbx_database_PDB_masterItem Abstract datatype property for pdbx_database_PDB_master items. reference_to_pdbx_database_PDB_master cross-reference to pdbx_database_PDB_master. referenced_by_pdbx_database_PDB_master cross-reference from pdbx_database_PDB_master. pdbx_database_PDB_master.num_conect The number of PDB records of a particular type. pdbx_database_PDB_master.num_coord The number of PDB records of a particular type. pdbx_database_PDB_master.num_ftnote The number of PDB records of a particular type. pdbx_database_PDB_master.num_helix The number of PDB records of a particular type. pdbx_database_PDB_master.num_het The number of PDB records of a particular type. pdbx_database_PDB_master.num_remark The number of PDB records of a particular type. pdbx_database_PDB_master.num_seqres The number of PDB records of a particular type. pdbx_database_PDB_master.num_sheet The number of PDB records of a particular type. pdbx_database_PDB_master.num_site The number of PDB records of a particular type. pdbx_database_PDB_master.num_ter The number of PDB records of a particular type. pdbx_database_PDB_master.num_trans The number of PDB records of a particular type. pdbx_database_PDB_master.num_turn The number of PDB records of a particular type. pdbx_database_PDB_master.entry_id A link to attribute id in category ENTRY 0 pdbx_database_PDB_obs_spr The PDBX_DATABASE_PDB_OBS_SPR category provides placeholders for information on obsolete/superseded PDB entries 1 1 0 1 1 1 1 1 pdbx_database_PDB_obs_sprCategory This property indicates that datablock has a category holder pdbx_database_PDB_obs_sprCategory. pdbx_database_PDB_obs_sprCategory This property indicates that pdbx_database_PDB_obs_sprCategory. has a category pdbx_database_PDB_obs_spr. pdbx_database_PDB_obs_sprItem Abstract datatype property for pdbx_database_PDB_obs_spr items. reference_to_pdbx_database_PDB_obs_spr cross-reference to pdbx_database_PDB_obs_spr. referenced_by_pdbx_database_PDB_obs_spr cross-reference from pdbx_database_PDB_obs_spr. pdbx_database_PDB_obs_spr.date The date of replacement. 1997-03-30 pdbx_database_PDB_obs_spr.details Details related to the replaced or replacing entry. OBSLTE SPRSDE Identifier for the type of obsolete entry to be added to this entry. OBSLTE pdbx_database_PDB_obs_spr.pdb_id The new PDB identifier for the replaced entry. 2ABC pdbx_database_PDB_obs_spr.replace_pdb_id The PDB identifier for the replaced (OLD) entry/entries. 3ABC 0 pdbx_database_doi Data items in the PDBX_DATABASE_DOI category record the DOI of this entry. Example 1 - pdbx_database_doi <PDBx:pdbx_database_doiCategory> <PDBx:pdbx_database_doi db_name="PDB"> <PDBx:db_DOI>10.2210/pdb6YOX/pdb</PDBx:db_DOI> </PDBx:pdbx_database_doi> </PDBx:pdbx_database_doiCategory> 1 1 1 pdbx_database_doiCategory This property indicates that datablock has a category holder pdbx_database_doiCategory. pdbx_database_doiCategory This property indicates that pdbx_database_doiCategory. has a category pdbx_database_doi. pdbx_database_doiItem Abstract datatype property for pdbx_database_doi items. reference_to_pdbx_database_doi cross-reference to pdbx_database_doi. referenced_by_pdbx_database_doi cross-reference from pdbx_database_doi. pdbx_database_doi.db_DOI The DOI for the entry in the associated database. 10.2210/pdb6YOX/pdb EMDB PDB BMRB An abbreviation that identifies the database. 0 pdbx_database_message The PDBX_DATABASE_MESSAGE category provides information about correspondance related to a structure deposition. 1 1 1 1 0 1 1 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 pdbx_database_messageCategory This property indicates that datablock has a category holder pdbx_database_messageCategory. pdbx_database_messageCategory This property indicates that pdbx_database_messageCategory. has a category pdbx_database_message. pdbx_database_messageItem Abstract datatype property for pdbx_database_message items. reference_to_pdbx_database_message cross-reference to pdbx_database_message. referenced_by_pdbx_database_message cross-reference from pdbx_database_message. DEPOSIT REMINDER QUERY OTHER This code defines the content of the message. pdbx_database_message.date This is the date when a message was sent or received. pdbx_database_message.message The text of the message. FAX EMAIL MAIL PHONE Defines how the message was sent or received. pdbx_database_message.receiver The name of the receiver. pdbx_database_message.receiver_address_email The email address of the receiver. pdbx_database_message.receiver_address_fax The FAX phone number of the receiver. pdbx_database_message.receiver_address_mail The postal address of the receiver. pdbx_database_message.receiver_address_phone The phone number of the receiver. pdbx_database_message.sender The name of the sender. pdbx_database_message.sender_address_email The email address of the sender. pdbx_database_message.sender_address_fax The FAX phone number of the sender. pdbx_database_message.sender_address_mail The postal address of the sender. pdbx_database_message.sender_address_phone The phone number of the sender. pdbx_database_message.entry_id The value of attribute entry_id in category pdbx_database_message identifies the data block. BDL001 pdbx_database_message.message_id This is an unique and sequential identifier for a message. message 1 0 pdbx_database_pdb_omit Data items in the PDBX_DATABASE_PDB_OMIT category record list PDB record names that should be omitted in the PDB format file. <PDBx:pdbx_database_pdb_omitCategory> <PDBx:pdbx_database_pdb_omit entry_id="RCSB00001" record_name="HELIX"></PDBx:pdbx_database_pdb_omit> <PDBx:pdbx_database_pdb_omit entry_id="RCSB00001" record_name="REMARK 500"></PDBx:pdbx_database_pdb_omit> </PDBx:pdbx_database_pdb_omitCategory> 1 1 pdbx_database_pdb_omitCategory This property indicates that datablock has a category holder pdbx_database_pdb_omitCategory. pdbx_database_pdb_omitCategory This property indicates that pdbx_database_pdb_omitCategory. has a category pdbx_database_pdb_omit. pdbx_database_pdb_omitItem Abstract datatype property for pdbx_database_pdb_omit items. reference_to_pdbx_database_pdb_omit cross-reference to pdbx_database_pdb_omit. referenced_by_pdbx_database_pdb_omit cross-reference from pdbx_database_pdb_omit. pdbx_database_pdb_omit.entry_id The value of attribute entry_id in category pdbx_database_pdb_omit identifies the data block. pdbx_database_pdb_omit.record_name PDB record or REMARK name to be omitted. 0 pdbx_database_proc Internal records to track the data processing cycle. <PDBx:pdbx_database_procCategory> <PDBx:pdbx_database_proc cycle_id="1" entry_id="BDL001"> <PDBx:date_begin_cycle>1998-02-27</PDBx:date_begin_cycle> <PDBx:date_end_cycle>1998-02-27</PDBx:date_end_cycle> </PDBx:pdbx_database_proc> </PDBx:pdbx_database_procCategory> 1 1 1 1 0 1 1 1 pdbx_database_procCategory This property indicates that datablock has a category holder pdbx_database_procCategory. pdbx_database_procCategory This property indicates that pdbx_database_procCategory. has a category pdbx_database_proc. pdbx_database_procItem Abstract datatype property for pdbx_database_proc items. reference_to_pdbx_database_proc cross-reference to pdbx_database_proc. referenced_by_pdbx_database_proc cross-reference from pdbx_database_proc. pdbx_database_proc.date_begin_cycle This is the date of the start of the processing cycle. 1983-02-27 pdbx_database_proc.date_end_cycle This is the date of the end of the processing cycle. 1983-02-27 pdbx_database_proc.details Special details about the current processing cycle. pdbx_database_proc.cycle_id This is a number of the processing cycle. 1 for the initial cycle pdbx_database_proc.entry_id The value of attribute entry_id in category pdbx_database_proc identifies the data block. BDL001 0 pdbx_database_related Data items in PDBX_DATABASE_RELATED contain references to entries that are related to the this entry. <PDBx:pdbx_database_relatedCategory> <PDBx:pdbx_database_related content_type="native structure" db_id="1ABC" db_name="PDB"></PDBx:pdbx_database_related> </PDBx:pdbx_database_relatedCategory> 0 1 1 1 1 pdbx_database_relatedCategory This property indicates that datablock has a category holder pdbx_database_relatedCategory. pdbx_database_relatedCategory This property indicates that pdbx_database_relatedCategory. has a category pdbx_database_related. pdbx_database_relatedItem Abstract datatype property for pdbx_database_related items. reference_to_pdbx_database_related cross-reference to pdbx_database_related. referenced_by_pdbx_database_related cross-reference from pdbx_database_related. pdbx_database_related.details A description of the related entry. 1ABC contains the same protein complexed with Netropsin. minimized average structure representative structure ensemble derivative structure native structure associated EM volume other EM volume focused EM volume consensus EM volume associated NMR restraints associated structure factors associated SAS data protein target sequence and/or protocol data split re-refinement complete structure unspecified other The identifying content type of the related entry. minimized average structure representative structure ensemble derivative structure native structure associated EM volume other EM volume associated NMR restraints associated structure factors associated SAS data protein target sequence and/or protocol data split re-refinement complete structure unspecified other pdbx_database_related.db_id The identifying code in the related database. 1ABC BDL001 BIOISIS BMCD BMRB EMDB NDB PDB PDB-Dev SASBDB TargetDB TargetTrack The name of the database containing the related entry. PDB - Protein Databank NDB - Nucleic Acid Database BMRB - BioMagResBank EMDB - Electron Microscopy Database BMCD - Biological Macromolecule Crystallization Database TargetTrack - Target Registration and Protocol Database SASBDB - Small Angle Scattering Biological Data Bank 0 pdbx_database_remark Data items in the PDBX_DATABASE_REMARK category record keep additional information about the entry. They are mostly used to create 'non-standard' PDB REMARK annotations (6-99). Example 1 - based on PDB entry 1ABC <PDBx:pdbx_database_remarkCategory> <PDBx:pdbx_database_remark id="1"> <PDBx:text> THE NON-CRYSTALLOGRAPHIC RELATIONSHIP BETWEEN THE THREE DOUBLE HELICES IN THE ASYMMETRIC UNIT IS DESCRIBED IN THE MTRIX1-3 RECORDS.</PDBx:text> </PDBx:pdbx_database_remark> </PDBx:pdbx_database_remarkCategory> 0 1 1 pdbx_database_remarkCategory This property indicates that datablock has a category holder pdbx_database_remarkCategory. pdbx_database_remarkCategory This property indicates that pdbx_database_remarkCategory. has a category pdbx_database_remark. pdbx_database_remarkItem Abstract datatype property for pdbx_database_remark items. reference_to_pdbx_database_remark cross-reference to pdbx_database_remark. referenced_by_pdbx_database_remark cross-reference from pdbx_database_remark. pdbx_database_remark.text The full text of the PDB remark record. pdbx_database_remark.id A unique identifier for the PDB remark record. 0 pdbx_database_status These are internal RCSB records to keep track of data processing and status of the entry. <PDBx:pdbx_database_statusCategory> <PDBx:pdbx_database_status entry_id="1ABC"> <PDBx:deposit_site>RCSB</PDBx:deposit_site> <PDBx:process_site>RCSB</PDBx:process_site> <PDBx:status_code>REL</PDBx:status_code> </PDBx:pdbx_database_status> </PDBx:pdbx_database_statusCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 0 1 0 1 1 pdbx_database_statusCategory This property indicates that datablock has a category holder pdbx_database_statusCategory. pdbx_database_statusCategory This property indicates that pdbx_database_statusCategory. has a category pdbx_database_status. pdbx_database_statusItem Abstract datatype property for pdbx_database_status items. reference_to_pdbx_database_status cross-reference to pdbx_database_status. referenced_by_pdbx_database_status cross-reference from pdbx_database_status. Y N This code indicates whether the entry belongs to Structural Genomics Project. Y pdbx_database_status.auth_req_rel_date The release date requested by the depositor. This is used when the depositor has provided the release hold date expiration or a one year hold interval. 2016-02-29 implicit explicit This code indicates whether the author's approval for an entry was received explicitly or implicitly. The latter is automatically implied by failure to respond to the validation summary within the prescribed period. implicit = automatic approval by failure to acknowledge explicit = approval via depositor acknowledgement REL HOLD HPUB REFI OBS WDRN The release status authorized by the depositor. REL = Release HOLD = On hold until yyyy-mm-dd HPUB = On hold until publication OBS = Entry has been obsoleted and replaced by another entry WDRN = Entry has been withdrawn by depositor pdbx_database_status.date_accepted_terms_and_conditions The date on which the depositor accepted the PDB terms and conditions. 2021-09-13 pdbx_database_status.date_author_approval The date the author's approval is received. 1983-02-20 pdbx_database_status.date_author_release_request The date on which the author requests entry release. 2013-03-24 pdbx_database_status.date_begin_deposition The starting date for the deposition session. 2013-02-21 pdbx_database_status.date_begin_processing The starting date for data processing. 2013-03-21 pdbx_database_status.date_begin_release_preparation The date on which release processing began. 2013-03-24 pdbx_database_status.date_chemical_shifts The date the chemical shift data are received. 2010-02-28 pdbx_database_status.date_coordinates The date the coordinates are received. 1983-02-21 pdbx_database_status.date_deposition_form The date the deposition form is received. 1982-02-21 pdbx_database_status.date_end_processing The completion date for data processing. 2013-03-24 pdbx_database_status.date_hold_chemical_shifts At an author's request, the chemical shift data may be held after processing for some period of time. 2010-02-28 pdbx_database_status.date_hold_coordinates At an author's request, a coordinate entry may be held after processing for some period of time. 1983-02-28 pdbx_database_status.date_hold_nmr_constraints At an author's request, the NMR constraint data may be held after processing for some period of time. 1983-02-28 pdbx_database_status.date_hold_nmr_data At an author's request, the unified NMR data may be held after processing for some period of time. 2010-02-28 pdbx_database_status.date_hold_struct_fact At an author's request, the structure factors may be held after processing for some period of time. 1983-02-28 pdbx_database_status.date_manuscript The date the manuscript is received. 1983-02-28 pdbx_database_status.date_nmr_constraints The date the structure factors are received. 1983-02-28 pdbx_database_status.date_nmr_data The date the unified NMR data are received. 2016-02-29 pdbx_database_status.date_of_NDB_release The date of NDB/RCSB release. This corresponds to the date at which the entry is placed into the public archive. 1999-02-28 pdbx_database_status.date_of_PDB_release PDB release date. This is the date that appears in the PDB REVDAT record. 1983-02-28 pdbx_database_status.date_of_cs_release The date of PDB release. This corresponds to the date at which the chemical shift data is placed into the public archive. 2010-09-28 pdbx_database_status.date_of_mr_release The date of PDB/RCSB release. This corresponds to the date at which the entry is placed into the public archive. 1999-02-28 pdbx_database_status.date_of_nmr_data_release The date of PDB release. This corresponds to the date at which the unified NMR data are placed into the public archive. 2010-09-28 pdbx_database_status.date_of_sf_release The date of PDB/RCSB release. This corresponds to the date at which the entry is placed into the public archive. 1999-02-28 pdbx_database_status.date_released_to_PDB The date on which the entry is sent to PDB. 1999-02-28 pdbx_database_status.date_revised The date of a revision. This corresponds to the date at which the entry was updated and a revision entry created. 1983-06-27 pdbx_database_status.date_struct_fact The date the structure factors are received. 1983-02-28 pdbx_database_status.date_submitted The date of complete deposition. This corresponds to the date at which the PDB identifier is assigned. 1983-02-20 pdbx_database_status.dep_release_code_chemical_shifts The deposited chemical shift data for this deposition will be released according the value of this item. RELEASE NOW = Release immediately HOLD FOR PUBLICATION = Hold until the primary citation is published HOLD FOR 4 WEEKS = Hold for 4 weeks HOLD FOR 6 WEEKS = Hold for 6 weeks HOLD FOR 6 MONTHS = Hold for 6 months HOLD FOR 1 YEAR = Hold for 1 year RELEASE NOW HOLD FOR PUBLICATION HOLD FOR 4 WEEKS HOLD FOR 6 WEEKS HOLD FOR 8 WEEKS HOLD FOR 6 MONTHS HOLD FOR 1 YEAR The deposited coordinates for this deposition will be released according the value of this item. RELEASE NOW = Release immediately HOLD FOR PUBLICATION = Hold until the primary citation is published HOLD FOR 4 WEEKS = Hold for 4 weeks HOLD FOR 6 WEEKS = Hold for 6 weeks HOLD FOR 8 WEEKS = Hold for 8 weeks HOLD FOR 6 MONTHS = Hold for 6 months HOLD FOR 1 YEAR = Hold for 1 year RELEASE NOW HOLD FOR PUBLICATION HOLD FOR 4 WEEKS HOLD FOR 6 WEEKS HOLD FOR 6 MONTHS HOLD FOR 1 YEAR The deposited NMR constrait data for this deposition will be released according the value of this item. RELEASE NOW = Release immediately HOLD FOR PUBLICATION = Hold until the primary citation is published HOLD FOR 4 WEEKS = Hold for 4 weeks HOLD FOR 6 WEEKS = Hold for 6 weeks HOLD FOR 6 MONTHS = Hold for 6 months HOLD FOR 1 YEAR = Hold for 1 year RELEASE NOW HOLD FOR PUBLICATION HOLD FOR 6 MONTHS HOLD FOR 1 YEAR The deposited unified NMR data for this deposition will be released according the value of this item. RELEASE NOW = Release immediately HOLD FOR PUBLICATION = Hold until the primary citation is published HOLD FOR 6 WEEKS = Hold for 6 weeks HOLD FOR 6 MONTHS = Hold for 6 months HOLD FOR 1 YEAR = Hold for 1 year RELEASE NOW HOLD FOR RELEASE The sequence information for this deposition will be released according the value of this item. Setting this status code to "RELEASE NOW" indicates that the macromolecular sequence(s) for this entry may be displayed in PDB status reports prior to the release of the entry. Setting this status code to "HOLD FOR RELEASE" conceals the sequence information in PDB status reports until the coordinate data for this entry are released. RELEASE NOW = Release sequence information in status reports immediately HOLD FOR RELEASE = Conceal sequence information in status reports until coordinate data is release RELEASE NOW HOLD FOR PUBLICATION HOLD FOR 4 WEEKS HOLD FOR 6 WEEKS HOLD FOR 8 WEEKS HOLD FOR 6 MONTHS HOLD FOR 1 YEAR HOLD FOR 4 YEARS The deposited structure factors for this deposition will be released according the value of this item. RELEASE NOW = Release immediately HOLD FOR PUBLICATION = Hold until the primary citation is published HOLD FOR 4 WEEKS = Hold for 4 weeks HOLD FOR 6 WEEKS = Hold for 6 weeks HOLD FOR 8 WEEKS = Hold for 8 weeks HOLD FOR 6 MONTHS = Hold for 6 months HOLD FOR 1 YEAR = Hold for 1 year NDB RCSB PDBE PDBJ BMRB BNL PDBC The site where the file was deposited. NDB RCSB PDBE PDBJ BMRB BNL PDBC Y N At an author's request, an entry is to be held until publication. Y CAPRI CASP CASD-NMR FoldIt GPCR Dock D3R RNA-Puzzles The methods development category in which this entry has been placed. CASP CASD-NMR pdbx_database_status.name_depositor The last name of the depositor to be used in correspondance. Smith pdbx_database_status.ndb_tid Temporary NDB ID. X96018 pdbx_database_status.pdb_date_of_author_approval This is the date when PDB received the author's approval for an entry which has been processed by NDB. (This is a place holder for entries processed before Jan. 1, 1996.) 1983-02-27 Y N A flag indicating that the entry is compatible with the PDB format. A value of 'N' indicates that the no PDB format data file is corresponding to this entry is available in the PDB archive. Y pdbx_database_status.pdbx_annotator The initials of the annotator processing this entry. BS SJ KB Y N For author initiated replacement, indicates if new coordinates have been provided Y pdbx_database_status.post_rel_recvd_coord_date For author initiated replacement, date new coordinates have been provided 2019-09-28 PROC WAIT HOLD HPUB OBS WDRN AUTH REPL AUCO For author initiated replacement, the current status of the replacement entry PROC = To be processed HOLD = On hold until yyyy-mm-dd HPUB = On hold until publication NDB RCSB PDBE PDBJ BNL PDBC The site where the file was deposited. NDB RCSB PDBE PDBJ BNL PDBC pdbx_database_status.rcsb_annotator The initials of the annotator processing this entry. BS SJ KB Y N This code indicates whether the author's approval for an entry has been received. Y Y N This code indicates whether the chemical shift data for an entry have been received. Y Y N This code indicates whether the coordinates for an entry have been received. Y Y N This code indicates whether the deposition form for an entry has been received. Y pdbx_database_status.recvd_initial_deposition_date The date of initial deposition. (The first message for deposition has been received.) 1983-02-21 Y N This code indicates whether the internal approval for an entry have been received. Y Y N This code indicates whether the manuscript for an entry has been received. Y Y N This code indicates whether the NMR contraint data for an entry have been received. Y Y N This code indicates whether the unified NMR data for an entry have been received. Y Y N This code indicates whether the structure factors for an entry have been received. Y pdbx_database_status.replaced_entry_id The NDB ID that this entry replaced. P001 pdbx_database_status.revision_description A description of the revision to this entry. NEW COORDINATES pdbx_database_status.revision_id The NDB ID for entry that replaces this entry. P091 pdbx_database_status.skip_PDB_REMARK This code indicates whether to skip production of a PDB REMARK for this file. 500 Y N This code indicates whether to skip production of PDB REMARK 500 for this file. Y PROC WAIT REL HOLD HPUB REFI OBS WDRN AUTH POLC REPL AUCO TRSF RMVD DEL REV UPD BIB Code for status of file. REL HPUB PROC WAIT AUTH POLC REPL AUCO REL HOLD HPUB OBS RMVD WDRN Code for status of chemical shift data file. PROC = Processing in progress WAIT = Awaiting author approval REL = Release HOLD = On hold until yyyy-mm-dd HPUB = On hold until publication OBS = Entry has been obsoleted and replaced by another entry WDRN = Entry has been withdrawn by depositor PROC WAIT REL HOLD HPUB OBS WDRN AUTH POLC REPL AUCO RMVD Code for status of NMR constraints file. PROC = To be processed REL = Release HOLD = On hold until yyyy-mm-dd HPUB = On hold until publication OBS = Entry has been obsoleted and replaced by another entry WDRN = Entry has been withdrawn by depositor WAIT = Awaiting author approval PROC WAIT AUTH AUCO POLC REPL REL HOLD HPUB OBS RMVD WDRN Code for status of unified NMR data file. PROC = Processing in progress WAIT = Awaiting author approval REL = Release HOLD = On hold until yyyy-mm-dd HPUB = On hold until publication OBS = Entry has been obsoleted and replaced by another entry WDRN = Entry has been withdrawn by depositor PROC WAIT REL HOLD HPUB OBS WDRN AUTH POLC REPL RMVD Code for status of structure factor file. PROC = To be processed REL = Released HOLD = On hold until yyyy-mm-dd HPUB = On hold until publication OBS = Entry has been obsoleted and replaced by another entry WDRN = Entry has been withdrawn by depositor WAIT = Awaiting author approval Y P N Give information about status of coordinates of an entry in NDB. Y Y N This code indicates whether to suppress the entry title. Y pdbx_database_status.entry_id The value of attribute entry_id in category pdbx_database_status identifies the data block. BDL001 0 pdbx_database_status_history The pdbx_database_status_history category records the time evolution of entry processing status. <PDBx:pdbx_database_status_historyCategory> <PDBx:pdbx_database_status_history entry_id="D_0000000000" ordinal="1"> <PDBx:date_begin>2014-01-01</PDBx:date_begin> <PDBx:date_end>2014-01-01</PDBx:date_end> <PDBx:status_code>PROC</PDBx:status_code> </PDBx:pdbx_database_status_history> </PDBx:pdbx_database_status_historyCategory> 1 1 0 1 0 1 1 1 1 1 pdbx_database_status_historyCategory This property indicates that datablock has a category holder pdbx_database_status_historyCategory. pdbx_database_status_historyCategory This property indicates that pdbx_database_status_historyCategory. has a category pdbx_database_status_history. pdbx_database_status_historyItem Abstract datatype property for pdbx_database_status_history items. reference_to_pdbx_database_status_history cross-reference to pdbx_database_status_history. referenced_by_pdbx_database_status_history cross-reference from pdbx_database_status_history. pdbx_database_status_history.date_begin This is the date of the start of the current processing status state. 2014-01-29 pdbx_database_status_history.date_end This is the date of the end of the current processing status state. 2014-01-30 pdbx_database_status_history.details Special details about the current process status state. PROC WAIT REL HOLD HPUB AUTH POLC REPL AUCO Current entry processing status. PROC WAIT pdbx_database_status_history.entry_id The value of attribute entry_id in category pdbx_database_status_history identifies the entry data block. D_0000000000 pdbx_database_status_history.ordinal Ordinal index for the status history list. 1 0 pdbx_dbref These records are used in the DBREF record of a PDB file and are used as place holders for NDB ID's in PDB files. Example 1 - based on NDB entry BDLB58 <PDBx:pdbx_dbrefCategory> <PDBx:pdbx_dbref begin_res_number="1" chain_id="A" database_name="NDB" end_res_number="12" pdb_id_code="218D"> <PDBx:database_accession>BDLB58</PDBx:database_accession> <PDBx:database_begin_res_number>1</PDBx:database_begin_res_number> <PDBx:database_end_res_number>12</PDBx:database_end_res_number> <PDBx:database_id_code>BDLB58</PDBx:database_id_code> </PDBx:pdbx_dbref> <PDBx:pdbx_dbref begin_res_number="13" chain_id="B" database_name="NDB" end_res_number="24" pdb_id_code="218D"> <PDBx:database_accession>BDLB58</PDBx:database_accession> <PDBx:database_begin_res_number>13</PDBx:database_begin_res_number> <PDBx:database_end_res_number>24</PDBx:database_end_res_number> <PDBx:database_id_code>BDLB58</PDBx:database_id_code> </PDBx:pdbx_dbref> </PDBx:pdbx_dbrefCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 1 1 pdbx_dbrefCategory This property indicates that datablock has a category holder pdbx_dbrefCategory. pdbx_dbrefCategory This property indicates that pdbx_dbrefCategory. has a category pdbx_dbref. pdbx_dbrefItem Abstract datatype property for pdbx_dbref items. reference_to_pdbx_dbref cross-reference to pdbx_dbref. referenced_by_pdbx_dbref cross-reference from pdbx_dbref. pdbx_dbref.begin_ins_code Insertion code. pdbx_dbref.database_accession Database accession. pdbx_dbref.database_begin_ins_code Insertion code. pdbx_dbref.database_begin_res_number First residue number. pdbx_dbref.database_end_ins_code Insertion code. pdbx_dbref.database_end_res_number Last residue number. pdbx_dbref.database_id_code Database id code. pdbx_dbref.end_ins_code Insertion code. pdbx_dbref.begin_res_number First residue number. pdbx_dbref.chain_id Chain id. pdbx_dbref.database_name Database name. pdbx_dbref.end_res_number Last residue number. pdbx_dbref.pdb_id_code PDB id code. 0 pdbx_dcc_density Data items in the category record various overall metrics calculated by DCC and various wrapped programs (such as Xtriage, pointless, REFMAC ...). 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 pdbx_dcc_densityCategory This property indicates that datablock has a category holder pdbx_dcc_densityCategory. pdbx_dcc_densityCategory This property indicates that pdbx_dcc_densityCategory. has a category pdbx_dcc_density. pdbx_dcc_densityItem Abstract datatype property for pdbx_dcc_density items. reference_to_pdbx_dcc_density cross-reference to pdbx_dcc_density. referenced_by_pdbx_dcc_density cross-reference from pdbx_dcc_density. pdbx_dcc_density.B_solvent One of the scale factors used in the bulk solvent correction (from REFMAC). pdbx_dcc_density.B_wilson The estimated B factor from the structure factor file by the Wilson plot (from Xtriage). pdbx_dcc_density.B_wilson_scale The scale factor for calculating the B factor by the Wilson plot (from Xtriage). pdbx_dcc_density.Biso_max The maximum isotropic B factor reported in the model file. pdbx_dcc_density.Biso_mean The occupancy weighted mean isotropic B factor reported in the model file. pdbx_dcc_density.Biso_min The minimum isotropic B factor reported in the model file. pdbx_dcc_density.Bmean-Bwilson The difference between the isotropic B factor and the Bfators from Wilson plot. pdbx_dcc_density.Cruickshank_dpi_xyz The DPI on the model determined by REFMAC. pdbx_dcc_density.DCC_version The version of the DCC program. pdbx_dcc_density.I_over_sigI_diff The difference of the <I/SigmaI> in the last two points of the plot of <I/SigmaI> vs resolution (expected to be negative). pdbx_dcc_density.I_over_sigI_mean The overall mean value of <I/SigmaI> for the reflections. pdbx_dcc_density.I_over_sigI_resh The <I/SigmaI> at the highest resolution bin calculated by Xtriage. pdbx_dcc_density.K_solvent One of the scale factors used in the bulk solvent correction (from REFMAC). pdbx_dcc_density.Matthew_coeff The Matthew coefficient. pdbx_dcc_density.Padilla-Yeates_L2_mean Value of <L^2> calculated by Xtriage using acentric reflections. (untwinned: 0.333; perfect twin: 0.200). pdbx_dcc_density.Padilla-Yeates_L2_mean_pointless Value of <L^2> calculated by Pointless using acentric reflections. (untwinned: 0.333; perfect twin: 0.200). pdbx_dcc_density.Padilla-Yeates_L_mean Value of <|L|> calculated by Xtriage using acentric reflections. (untwinned: 0.500; perfect twin: 0.375). pdbx_dcc_density.R_value_R_free The Rfree reported in the model file. pdbx_dcc_density.R_value_R_work The Rwork reported in the model file. pdbx_dcc_density.Rfree-Rwork The difference between reported Rfree and reported Rwork. pdbx_dcc_density.TLS_refinement_reported Whether TLS was used in refinement. Y for yes, and N for no. pdbx_dcc_density.Z-score Z-scores are computed (by Xtriage) on the basis of a Bernoulli model assuming independence of weak reflections with respect to anisotropy. pdbx_dcc_density.Z_score_L_test Multivariate Z score for the L-test calculated by Xtriage using acentric reflections. It is a quality measure of the given spread in intensities. Good to reasonable data are expected to have a Z score lower than 3.5. pdbx_dcc_density.anisotropy The anisotropy ( [MaxAnisoB-MinAnisoB]/[MaxAnisoB] ) calculated by Xtriage. pdbx_dcc_density.correlation_overall The overall electron density correlation coefficient. pdbx_dcc_density.dpi_free_R The DPI calculated based on the free set, determined by REFMAC. pdbx_dcc_density.error Details of any error or warning messages. pdbx_dcc_density.fom The mean figure of merit after refinement. pdbx_dcc_density.free_set_count The number of unique reflections for calculating Rfree (testing set) reported in the model file. pdbx_dcc_density.ice_ring Boolean whether ice ring exists (Y) or not (N) as determined by Xtriage. pdbx_dcc_density.iso_B_value_type The type of B factors (partial or full) for the residue. pdbx_dcc_density.ls_d_res_high The highest resolution limit reported in the model file. pdbx_dcc_density.ls_d_res_high_sf The highest resolution limit calculated from the structure factor file. pdbx_dcc_density.ls_d_res_low_sf The lowest resolution limit calculated from the structure factor file. pdbx_dcc_density.mFo-DFc-3sigma_negative The number of electron density negative peaks less than 3 sigma. pdbx_dcc_density.mFo-DFc-3sigma_positive The number of electron density positive peaks larger than 3 sigma. pdbx_dcc_density.mFo-DFc-6sigma_negative The number of electron density negative peaks less than 6 sigma. pdbx_dcc_density.mFo-DFc-6sigma_positive The number of electron density positive peaks larger than 6 sigma. pdbx_dcc_density.mean_E2_1_abs Value of <|E^2 - 1|> calculated by Xtriage using acentric reflections.(untwinned: 0.736; perfect twin 0.541). pdbx_dcc_density.mean_F_square_over_mean_F2 Value of <F>^2/<F^2> calculated by Xtriage using acentric reflections.(untwinned: 0.785; perfect twin 0.885). pdbx_dcc_density.mean_I2_over_mean_I_square Value of <I^2>/<I>^2 calculated by Xtriage using acentric reflections.(untwinned: 2.000; perfect twin 1.500). pdbx_dcc_density.mtrix_number Number of matrix for the NCS groups used in refinement. pdbx_dcc_density.ncs_group_number Number of NCS groups used in refinement. pdbx_dcc_density.occupancy_max The maximum occupancy reported in the model file. pdbx_dcc_density.occupancy_mean The averaged occupancy reported in the model file. pdbx_dcc_density.occupancy_min The minimum occupancy reported in the model file. pdbx_dcc_density.partial_B_value_correction_attempted Whether attempt to convert the partial to full B factors before validation. pdbx_dcc_density.partial_B_value_correction_success Whether the conversion of partial B to full B factor is successful (Y) or not (N). pdbx_dcc_density.pdbtype The keywords of the structure (taken from attribute pdbx_keywords) in category struct_keywords. pdbx_dcc_density.prob_peak_value The probability to tell the existence of translational pseudo symmetry. p_values smaller than 0.05 (1e-3) might indicate weak (strong) translational pseudo symmetry (by Xtriage). pdbx_dcc_density.real_space_R_overall The overall real space R factor. pdbx_dcc_density.reflection_status_archived Whether the status is of reflection is archived (Y) or not (N). pdbx_dcc_density.reflection_status_used Whether the status of the reflection is used (Y) or not (N). pdbx_dcc_density.reflns_twin Boolean (Y/N) whether the twin is reported. pdbx_dcc_density.solvent_content The solvent content. pdbx_dcc_density.space_group_name_H-M Hermann-Mauguin space-group symbol reported in the model file. pdbx_dcc_density.space_group_pointless Hermann-Mauguin space-group symbol calculated by the POINTLESS program using the structure factor file. pdbx_dcc_density.tls_group_number Number of TLS groups used in refinement. pdbx_dcc_density.translational_pseudo_symmetry Boolean whether translational pseudo symmetry exist (Y) or not (N) as determined by Xtriage. pdbx_dcc_density.twin_Rfactor The Rfactor calculated by Xtriage using the twin operator related data. (Smaller values indicate twins). pdbx_dcc_density.twin_by_xtriage Boolean (Y/N) whether twin is detected by Xtriage. pdbx_dcc_density.twin_fraction Twin fractions determined by REFMAC. pdbx_dcc_density.twin_fraction_xtriage The twin fraction determined by Xtriage. pdbx_dcc_density.twin_operator Twin operators determined by REFMAC. pdbx_dcc_density.twin_operator_xtriage A list of the twin operators determined by Xtriage. pdbx_dcc_density.twin_type Type of twin (merohedral,Pseudo-merohedral or non-merohedral) determined by Xtriage. pdbx_dcc_density.unit_cell The unit cell parameters (a b c alpha beta gamma) separated by a space. pdbx_dcc_density.wavelength The wavelength reported from the model file. pdbx_dcc_density.working_set_count The number of unique reflections for refinement (working set) reported in the model file. pdbx_dcc_density.pdbid The PDB id code. 0 pdbx_dcc_density_corr Data items in the category record calculated metrics from various programs (such as phenix, refmac, cns, sfcheck). 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 pdbx_dcc_density_corrCategory This property indicates that datablock has a category holder pdbx_dcc_density_corrCategory. pdbx_dcc_density_corrCategory This property indicates that pdbx_dcc_density_corrCategory. has a category pdbx_dcc_density_corr. pdbx_dcc_density_corrItem Abstract datatype property for pdbx_dcc_density_corr items. reference_to_pdbx_dcc_density_corr cross-reference to pdbx_dcc_density_corr. referenced_by_pdbx_dcc_density_corr cross-reference from pdbx_dcc_density_corr. pdbx_dcc_density_corr.correlation The overall real space density correlation coefficient. pdbx_dcc_density_corr.correlation_coeff_Fo_to_Fc The correlations between the observed and calculated structure factors. pdbx_dcc_density_corr.details Any additional details of the calculations. pdbx_dcc_density_corr.ls_R_factor_R_all The calculated Rfactor using all the data. pdbx_dcc_density_corr.ls_R_factor_R_free The calculated Rfree using the test set data. pdbx_dcc_density_corr.ls_R_factor_R_work The calculated Rfactor using the working set data. pdbx_dcc_density_corr.ls_d_res_high The highest resolution limit in calculating the metrics in this category. pdbx_dcc_density_corr.ls_d_res_low The lowest resolution limit in calculating the metrics in this category. pdbx_dcc_density_corr.ls_number_reflns_R_free The number of reflections for the test set only. pdbx_dcc_density_corr.ls_number_reflns_obs The number of unique reflections (work+test sets). pdbx_dcc_density_corr.ls_percent_reflns_obs The percentage of unique reflections (work+test sets). pdbx_dcc_density_corr.program The program used to calculate the metrics in this category. pdbx_dcc_density_corr.real_space_R The overall real space R factor. pdbx_dcc_density_corr.ordinal The ordered number in the output list. 0 pdbx_dcc_geometry Data items in the category record the overall deviations about geometry (such as bond length, angle, dihedral, chirality, planarity). These data are calculated with the phenix module model_vs_data. 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 pdbx_dcc_geometryCategory This property indicates that datablock has a category holder pdbx_dcc_geometryCategory. pdbx_dcc_geometryCategory This property indicates that pdbx_dcc_geometryCategory. has a category pdbx_dcc_geometry. pdbx_dcc_geometryItem Abstract datatype property for pdbx_dcc_geometry items. reference_to_pdbx_dcc_geometry cross-reference to pdbx_dcc_geometry. referenced_by_pdbx_dcc_geometry cross-reference from pdbx_dcc_geometry. pdbx_dcc_geometry.Ramachandran_allowed_number Number of allowed residues in Ramachandran plot. pdbx_dcc_geometry.Ramachandran_allowed_percent Percentage of allowed residues in Ramachandran plot. pdbx_dcc_geometry.Ramachandran_favored_number Number of favored residues in Ramachandran plot. pdbx_dcc_geometry.Ramachandran_favored_percent Percentage of favored residues in Ramachandran plot. pdbx_dcc_geometry.Ramachandran_outlier_number Number of outliers in Ramachandran plot. pdbx_dcc_geometry.Ramachandran_outlier_percent Percentage of outliers in Ramachandran plot. pdbx_dcc_geometry.all_atom_clashscore All atom score is determined by steric overlaps >0.4A per 1000 atoms. pdbx_dcc_geometry.angle_ligand_max The maximum root mean square deviation for bond angles (ligand only). pdbx_dcc_geometry.angle_ligand_rms The overall root mean square deviation for bond angles (ligand only). pdbx_dcc_geometry.angle_overall_max The maximum root mean square deviation for bond angles (all atoms). pdbx_dcc_geometry.angle_overall_rms The overall root mean square deviation for bond angles (all atoms). pdbx_dcc_geometry.bond_ligand_max The maximum root mean square deviation for bond lengths (ligand only). pdbx_dcc_geometry.bond_ligand_rms The overall root mean square deviation for bond lengths (ligand only). pdbx_dcc_geometry.bond_overall_max The maximum root mean square deviation for bond lengths (all atoms). pdbx_dcc_geometry.bond_overall_rms The overall root mean square deviation for bond lengths (all atoms). pdbx_dcc_geometry.cbeta_deviations Number of Cbeta deviations >0.25A. pdbx_dcc_geometry.chirality_overall_max The maximum root mean square deviation for chirality (all atoms). pdbx_dcc_geometry.chirality_overall_rms The overall root mean square deviation for chirality (all atoms). pdbx_dcc_geometry.dihedral_overall_max The maximum root mean square deviation for dihedrals (all atoms). pdbx_dcc_geometry.dihedral_overall_rms The overall root mean square deviation for dihedrals (all atoms). pdbx_dcc_geometry.non-bonded_rms The overall on-bonded distance (all atoms). pdbx_dcc_geometry.overall_score The overall score for the geometry (the smaller the better). pdbx_dcc_geometry.planarity_overall_max The maximum root mean square deviation for planarity (all atoms). pdbx_dcc_geometry.planarity_overall_rms The overall root mean square deviation for planarity (all atoms). pdbx_dcc_geometry.rotamer_outliers_number Number of rotamer outliers. pdbx_dcc_geometry.rotamer_outliers_percent Percentage of rotamer outliers. pdbx_dcc_geometry.pdbid The PDB id code. 0 pdbx_dcc_map Data items in the category record residual map properties such as Real Space electron density Correlation Coefficient (RSCC), real space R factors (RSR) and the Zscores for each residue, the main/side chains. 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 pdbx_dcc_mapCategory This property indicates that datablock has a category holder pdbx_dcc_mapCategory. pdbx_dcc_mapCategory This property indicates that pdbx_dcc_mapCategory. has a category pdbx_dcc_map. pdbx_dcc_mapItem Abstract datatype property for pdbx_dcc_map items. reference_to_pdbx_dcc_map cross-reference to pdbx_dcc_map. referenced_by_pdbx_dcc_map cross-reference from pdbx_dcc_map. pdbx_dcc_map.Biso_mean The occupancy weighted average isotropic B factors for the residue. It is defined as (SUM B*Q)/(SUM Q), where B is the isotropic B factor for each atom and Q is the occupancy. pdbx_dcc_map.Biso_mean_main_chain The occupancy weighted average isotropic B factors for the main chain atoms. pdbx_dcc_map.Biso_mean_phosphate_group The occupancy weighted average isotropic B factors for the phosphate atoms. pdbx_dcc_map.Biso_mean_side_chain The occupancy weighted average isotropic B factors for the side chain atoms. pdbx_dcc_map.LLDF It is the Ligand Local Density Function defined as the (<RsR>_local - RsR_Ligand)/sigma_RsR, where <RsR>_local is the mean RSR of polymer residues in 5 angstroms (including the crystallographic symmetry) surrounding the ligand, and sigma_RsR is sigma value calculated from the surrounding residues. pdbx_dcc_map.RSCC The Real Space electron density Correlation Coefficient for the residue. It is defined as RSCC=(<xy>-<x><y>)/[sqrt(<x**2>-<x>**2)*sqrt(<y**2>-<y>**2)] where x is the observed density from the (2mFo-DFc) map and y is the calculated density from the Fc map pdbx_dcc_map.RSCC_main_chain The Real Space electron density Correlation Coefficient for the main chain atoms. pdbx_dcc_map.RSCC_phosphate_group The Real Space electron density Correlation Coefficient for the phosphate atoms. pdbx_dcc_map.RSCC_side_chain The Real Space electron density Correlation Coefficient for the side chain atoms. pdbx_dcc_map.RSR The Real space Rfactor (RSR) for the residue. It is defined as RSR=sum(|x-y|/x+y|) which is the summation over all grid points around the residue, where x is the observed density from the (2mFo-DFc) map and y is the calculated density from the Fc map. pdbx_dcc_map.RSRZ Zscore of the Real Space Rfactor (RSRZ) for the residue. It is defined as (RSR-<RSR>)/sigma_RSR, where <RSR> and sigma_RSR are for the whole map, RSR is for the residue. pdbx_dcc_map.RSRZ_main_chain Zscore of the Real Space Rfactor (RSRZ) for the main chain atoms. pdbx_dcc_map.RSRZ_phosphate_group Zscore of the Real Space Rfactor (RSRZ) for the phosphate atoms. pdbx_dcc_map.RSRZ_side_chain Zscore of the Real Space Rfactor (RSRZ) for the side chain atoms. pdbx_dcc_map.RSR_main_chain The Real space Rfactor (RSR) for the main chain atoms. pdbx_dcc_map.RSR_phosphate_group The Real space Rfactor (RSR) for the phosphate atoms. pdbx_dcc_map.RSR_side_chain The Real space Rfactor (RSR) for the side chain atoms. pdbx_dcc_map.RSZD The real space difference density Z score (defined as Delta_rho/sigma(Delta_rho)) from Tickle (2012). It is related to the model accuracy. RSZD>3, significant extra positive density around the residue; RSZD<-3, significant extra negative density around the residue. pdbx_dcc_map.RSZD_main_chain The same as attribute RSZD in category pdbx_dcc_map, use for the main chain atoms. pdbx_dcc_map.RSZD_phosphate_group The same as attribute RSZD in category pdbx_dcc_map, use for the phosphate atoms of nucleic acids. pdbx_dcc_map.RSZD_side_chain The same as attribute RSZD in category pdbx_dcc_map, use for the side chain atoms. pdbx_dcc_map.RSZO The real space observed density Z score (defined as <rho_obs>/sigma(Delta_rho)) from Tickle (2012). It is related to the model precision (B factors). Small or large value means weak or strong density for the residue. pdbx_dcc_map.RSZO_Zscore The Zscore of RSZO (or the Zscore of <rho_obs>/sigma(Delta_rho)). pdbx_dcc_map.RSZO_main_chain The same as attribute RSZO in category pdbx_dcc_map, use for the main chain atoms. pdbx_dcc_map.RSZO_phosphate_group The same as attribute RSZO in category pdbx_dcc_map, use for the phosphate atoms of nucleic acids. pdbx_dcc_map.RSZO_side_chain The same as attribute RSZO in category pdbx_dcc_map, use for the side chain atoms. pdbx_dcc_map.auth_asym_id The author provided chain id. pdbx_dcc_map.auth_comp_id The author provided compound ID (residue name). pdbx_dcc_map.auth_seq_id The author provided residue number. pdbx_dcc_map.density_connectivity Defined in sfcheck. It is the product of the (2Fobs-Fcal) electron density values for the backbone atoms N, CA and C, and in the case of RNA/DNA, for P, O5', C5', C3', O3'. Low values of this index indicate breaks in the backbone electron density which may be due to flexibility of the chain or incorrect tracing. pdbx_dcc_map.density_index_main_chain Defined in sfcheck. It is the mean density of the main chain atoms divided by the mean density of the map. pdbx_dcc_map.density_index_side_chain Defined in sfcheck. It is the mean density of the side chain atoms divided by the mean density of the map. pdbx_dcc_map.label_alt_id Author provided alternate location identifier. pdbx_dcc_map.label_ins_code The PDB insertion code. pdbx_dcc_map.model_id The component model identifier for this analysis. pdbx_dcc_map.occupancy_mean The averaged occupancy for the residue. pdbx_dcc_map.occupancy_mean_main_chain The averaged occupancy forthe main chain atoms. pdbx_dcc_map.occupancy_mean_phosphate_group The averaged occupancy forthe phosphate atoms. pdbx_dcc_map.occupancy_mean_side_chain The averaged occupancy forthe side chain atoms. pdbx_dcc_map.pdb_id The PDB id code (four characters). pdbx_dcc_map.quality_indicator The value indicates any problems with this group of atoms. If given as 'd', it means there is problem of local model accuracy. If given as 'w', it means weak density (there is problem of local model precision). If given as 'dw', both then problems exist. pdbx_dcc_map.shift Defined in sfcheck (displacement/sigma_of_displacement). Displacement of atoms from electron density is estimated from the difference (Fobs - Fcal) map. The displacement vector is the ratio of the gradient of difference density to the curvature. The amplitude of the displacement vector is an indicator of the positional error. pdbx_dcc_map.shift_main_chain The same as attribute density_shift in category pdbx_dcc_map, but it is for main chain. pdbx_dcc_map.shift_side_chain The same as attribute density_shift in category pdbx_dcc_map, but it is for side chain. pdbx_dcc_map.wRSRZ_main_chain Zscore of weighted Real Space Rfactor (RSR/RSCC) for the main chain atoms. pdbx_dcc_map.wRSRZ_phosphate_group Zscore of weighted Real Space Rfactor (RSR/RSCC) for the phosphate atoms. pdbx_dcc_map.wRSRZ_side_chain Zscore of weighted Real Space Rfactor (RSR/RSCC) for the side chain atoms. pdbx_dcc_map.wRSR_main_chain The weighted Real Space Rfactor (RSR/RSCC) for the main chain atoms. pdbx_dcc_map.wRSR_phosphate_group The weighted Real Space Rfactor (RSR/RSCC) for the phosphate atoms. pdbx_dcc_map.wRSR_side_chain The weighted Real Space Rfactor (RSR/RSCC) for the side chain atoms. pdbx_dcc_map.weighted_RSR The weighted Real Space Rfactor (defined as RSR/RSCC) for the residue. pdbx_dcc_map.weighted_RSRZ Zscore of weighted Real Space Rfactor for the residue. It is defined as (wRSR-<wRSR>)/sigma_wRSR, where <wRSR> and sigma_wRSR are for the whole map, wRSR is for the residue. pdbx_dcc_map.id The ordered number of residue in the output list. 0 pdbx_dcc_mapman Data items in the category record details from the output of mapman used by the DCC program. 0 1 1 pdbx_dcc_mapmanCategory This property indicates that datablock has a category holder pdbx_dcc_mapmanCategory. pdbx_dcc_mapmanCategory This property indicates that pdbx_dcc_mapmanCategory. has a category pdbx_dcc_mapman. pdbx_dcc_mapmanItem Abstract datatype property for pdbx_dcc_mapman items. reference_to_pdbx_dcc_mapman cross-reference to pdbx_dcc_mapman. referenced_by_pdbx_dcc_mapman cross-reference from pdbx_dcc_mapman. pdbx_dcc_mapman.details The details of the use of mapman by the DCC program. pdbx_dcc_mapman.pdbid The PDB id code. 0 pdbx_dcc_rscc_mapman Data items in this category record residual map properties such as correlation, real space Rfactors and the Zscore calculated from refmac and mapman. 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 pdbx_dcc_rscc_mapmanCategory This property indicates that datablock has a category holder pdbx_dcc_rscc_mapmanCategory. pdbx_dcc_rscc_mapmanCategory This property indicates that pdbx_dcc_rscc_mapmanCategory. has a category pdbx_dcc_rscc_mapman. pdbx_dcc_rscc_mapmanItem Abstract datatype property for pdbx_dcc_rscc_mapman items. reference_to_pdbx_dcc_rscc_mapman cross-reference to pdbx_dcc_rscc_mapman. referenced_by_pdbx_dcc_rscc_mapman cross-reference from pdbx_dcc_rscc_mapman. pdbx_dcc_rscc_mapman.Biso_mean The occupancy weighted average isotropic B factors for the residue. pdbx_dcc_rscc_mapman.auth_asym_id The author provided chain id. pdbx_dcc_rscc_mapman.auth_comp_id The author provided compound ID (residue name). pdbx_dcc_rscc_mapman.auth_seq_id The author provided residue number. pdbx_dcc_rscc_mapman.correlation The real space electron density correlation coefficient (RSCC) for the residue. pdbx_dcc_rscc_mapman.flag Residue with density problem will be flagged as P. pdbx_dcc_rscc_mapman.label_alt_id The author provided alternate location identifier. pdbx_dcc_rscc_mapman.label_ins_code PDB insertion code. pdbx_dcc_rscc_mapman.model_id The component model identifier for this analysis. pdbx_dcc_rscc_mapman.occupancy_mean The average occupancy for the residue. pdbx_dcc_rscc_mapman.pdb_id The PDB id code. pdbx_dcc_rscc_mapman.real_space_R The Real Space Rfactor (RSR) for the residue. pdbx_dcc_rscc_mapman.real_space_Zscore The Zscore of the Real Space Rfactor (RSRZ) for the residue. pdbx_dcc_rscc_mapman.weighted_real_space_R The weighted Real Space Rfactor (RSR/RSCC) for the residue. pdbx_dcc_rscc_mapman.id The ordered number in the output list. 0 pdbx_dcc_rscc_mapman_overall Data items in the category record overall map properties such as correlation, real space Rfactors and the Zscore calculated from refmac and mapman. 0 1 0 1 0 1 0 1 1 pdbx_dcc_rscc_mapman_overallCategory This property indicates that datablock has a category holder pdbx_dcc_rscc_mapman_overallCategory. pdbx_dcc_rscc_mapman_overallCategory This property indicates that pdbx_dcc_rscc_mapman_overallCategory. has a category pdbx_dcc_rscc_mapman_overall. pdbx_dcc_rscc_mapman_overallItem Abstract datatype property for pdbx_dcc_rscc_mapman_overall items. reference_to_pdbx_dcc_rscc_mapman_overall cross-reference to pdbx_dcc_rscc_mapman_overall. referenced_by_pdbx_dcc_rscc_mapman_overall cross-reference from pdbx_dcc_rscc_mapman_overall. pdbx_dcc_rscc_mapman_overall.correlation The overall real space electron density correlation coefficient (RSCC) for the structure. pdbx_dcc_rscc_mapman_overall.correlation_sigma The overall standard deviation of the real space electron density correlation coefficient (RSCC) for the structure. pdbx_dcc_rscc_mapman_overall.real_space_R The overall Real Space Rfactor (RSR) for the structure. pdbx_dcc_rscc_mapman_overall.real_space_R_sigma The overall standard deviation of the Real Space Rfactor (RSR) for the structure. pdbx_dcc_rscc_mapman_overall.pdbid The PDB id code. 0 pdbx_deposit_group Data items in the pdbx_deposit_group category provide identifiers and related information for groups of entries deposited in a collection. Example 1 - Deposition collection <PDBx:pdbx_deposit_groupCategory> <PDBx:pdbx_deposit_group group_id="B_0000000001"></PDBx:pdbx_deposit_group> </PDBx:pdbx_deposit_groupCategory> 0 1 0 1 0 1 1 pdbx_deposit_groupCategory This property indicates that datablock has a category holder pdbx_deposit_groupCategory. pdbx_deposit_groupCategory This property indicates that pdbx_deposit_groupCategory. has a category pdbx_deposit_group. pdbx_deposit_groupItem Abstract datatype property for pdbx_deposit_group items. reference_to_pdbx_deposit_group cross-reference to pdbx_deposit_group. referenced_by_pdbx_deposit_group cross-reference from pdbx_deposit_group. pdbx_deposit_group.group_description A description of the contents of entries in the collection. pdbx_deposit_group.group_title A title to describe the group of entries deposited in the collection. changed state ground state undefined Text to describe a grouping of entries in multiple collections pdbx_deposit_group.group_id A unique identifier for a group of entries deposited as a collection. 0 pdbx_deposit_group_index Data items in the pdbx_deposit_group_index category provides details about the individual data files in the collection of deposited entries. Example 1 - Deposition collection <PDBx:pdbx_deposit_group_indexCategory> <PDBx:pdbx_deposit_group_index group_id="B_1000000001" ordinal_id="1"> <PDBx:auth_file_content_type>model</PDBx:auth_file_content_type> <PDBx:auth_file_format_type>cif</PDBx:auth_file_format_type> <PDBx:auth_file_label>model1</PDBx:auth_file_label> <PDBx:auth_file_name>model-file-1.cif</PDBx:auth_file_name> <PDBx:auth_file_size>4000002</PDBx:auth_file_size> <PDBx:dep_set_id>D_2000000001</PDBx:dep_set_id> <PDBx:group_file_name>myset.tar.gz</PDBx:group_file_name> <PDBx:group_file_timestamp>2016-01-02:10:02</PDBx:group_file_timestamp> <PDBx:pdb_id_code>1ABC</PDBx:pdb_id_code> </PDBx:pdbx_deposit_group_index> <PDBx:pdbx_deposit_group_index group_id="B_1000000001" ordinal_id="2"> <PDBx:auth_file_content_type>structure factors</PDBx:auth_file_content_type> <PDBx:auth_file_format_type>cif</PDBx:auth_file_format_type> <PDBx:auth_file_label>sf1</PDBx:auth_file_label> <PDBx:auth_file_name>sf-file-1.cif</PDBx:auth_file_name> <PDBx:auth_file_size>53000022</PDBx:auth_file_size> <PDBx:dep_set_id>D_2000000001</PDBx:dep_set_id> <PDBx:group_file_name>myset.tar.gz</PDBx:group_file_name> <PDBx:group_file_timestamp>2016-01-02:10:02</PDBx:group_file_timestamp> <PDBx:pdb_id_code>1ABC</PDBx:pdb_id_code> </PDBx:pdbx_deposit_group_index> </PDBx:pdbx_deposit_group_indexCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 pdbx_deposit_group_indexCategory This property indicates that datablock has a category holder pdbx_deposit_group_indexCategory. pdbx_deposit_group_indexCategory This property indicates that pdbx_deposit_group_indexCategory. has a category pdbx_deposit_group_index. pdbx_deposit_group_indexItem Abstract datatype property for pdbx_deposit_group_index items. reference_to_pdbx_deposit_group_index cross-reference to pdbx_deposit_group_index. referenced_by_pdbx_deposit_group_index cross-reference from pdbx_deposit_group_index. model structure factors The data content type for this data file within the collection. model cif The data format for this data file within the collection. mmcif pdbx_deposit_group_index.auth_file_label A contributor label for this data file within the collection. file1 pdbx_deposit_group_index.auth_file_name The file name for this data file within the collection. file-1.cif pdbx_deposit_group_index.auth_file_size The file size (bytes) for this data file within the collection. 15000232 pdbx_deposit_group_index.dep_set_id An internal identifier for a deposited data set. pdbx_deposit_group_index.group_file_name A file name of the group of collected structures. big-set.tar.gz pdbx_deposit_group_index.group_file_timestamp A file timestamp of the group of collected structures. pdbx_deposit_group_index.pdb_id_code A PDB accession code. pdbx_deposit_group_index.group_id A unique identifier for a group of entries deposited as a collection. pdbx_deposit_group_index.ordinal_id A unique identifier for the index entry within the deposition group. 0 pdbx_deposition_message_file_reference Data items in the PDBX_DEPOSITION_MESSAGE_FILE_REFERENCE category record details of files references associated with messages defined in the PDBX_DEPOSITION_MESSAGE_INFO data category. Example 1 - <PDBx:pdbx_deposition_message_file_referenceCategory> <PDBx:pdbx_deposition_message_file_reference ordinal="1"> <PDBx:content_format>pdbx</PDBx:content_format> <PDBx:content_type>model-annotate</PDBx:content_type> <PDBx:deposition_data_set_id>D_000000</PDBx:deposition_data_set_id> <PDBx:message_id>8bf7a60b-066d-4fff-8ee9-c5b820e19b3c</PDBx:message_id> <PDBx:partition_number>1</PDBx:partition_number> <PDBx:storage_type>archive</PDBx:storage_type> <PDBx:version_id>1</PDBx:version_id> </PDBx:pdbx_deposition_message_file_reference> <PDBx:pdbx_deposition_message_file_reference ordinal="2"> <PDBx:content_format>pdbx</PDBx:content_format> <PDBx:content_type>model-annotate</PDBx:content_type> <PDBx:deposition_data_set_id>D_000000</PDBx:deposition_data_set_id> <PDBx:message_id>8bf7a60b-066d-4fff-8ee9-c5b820e19b3c</PDBx:message_id> <PDBx:partition_number>1</PDBx:partition_number> <PDBx:storage_type>archive</PDBx:storage_type> <PDBx:version_id>1</PDBx:version_id> </PDBx:pdbx_deposition_message_file_reference> </PDBx:pdbx_deposition_message_file_referenceCategory> 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 pdbx_deposition_message_file_referenceCategory This property indicates that datablock has a category holder pdbx_deposition_message_file_referenceCategory. pdbx_deposition_message_file_referenceCategory This property indicates that pdbx_deposition_message_file_referenceCategory. has a category pdbx_deposition_message_file_reference. pdbx_deposition_message_file_referenceItem Abstract datatype property for pdbx_deposition_message_file_reference items. reference_to_pdbx_deposition_message_file_reference cross-reference to pdbx_deposition_message_file_reference. referenced_by_pdbx_deposition_message_file_reference cross-reference from pdbx_deposition_message_file_reference. pdbx_deposition_message_file_reference.content_format The content format of the referenced data file. pdbx_deposition_message_file_reference.content_type The content type of the referenced data file. pdbx_deposition_message_file_reference.deposition_data_set_id The internal identifier assigned to each deposition. pdbx_deposition_message_file_reference.message_id The internal identifier assigned to each message. pdbx_deposition_message_file_reference.partition_number The partition number of the referenced data file. pdbx_deposition_message_file_reference.storage_type The storate type of the referenced data file. pdbx_deposition_message_file_reference.version_id The version identifier of the referenced data file. pdbx_deposition_message_file_reference.ordinal Ordinal index for the each file reference. 0 pdbx_deposition_message_info Data items in the PDBX_DEPOSITION_MESSAGE_INFO category record internal messages within the depositon and annotation system. Example 1 - <PDBx:pdbx_deposition_message_infoCategory> <PDBx:pdbx_deposition_message_info ordinal="1"> <PDBx:content_type>report</PDBx:content_type> <PDBx:content_value>validation</PDBx:content_value> <PDBx:deposition_data_set_id>D_000000</PDBx:deposition_data_set_id> <PDBx:message_id>83ae9530-194c-4360-93d2-90598491012a</PDBx:message_id> <PDBx:message_subject>Response to validation report</PDBx:message_subject> <PDBx:message_text> All of the C-alpha and C-beta atom coordinates have gone missing. We looked all over the lab and could not find them. There were a few reflections that we misplaced earlier. We are hoping that we will find these data before the manuscript is reviewed.</PDBx:message_text> <PDBx:message_type>text</PDBx:message_type> <PDBx:parent_message_id>83ae9530-194c-4360-93d2-90598491012a</PDBx:parent_message_id> <PDBx:send_status>draft</PDBx:send_status> <PDBx:sender>depositor</PDBx:sender> <PDBx:timestamp>2013-08-15 12:49:26</PDBx:timestamp> </PDBx:pdbx_deposition_message_info> </PDBx:pdbx_deposition_message_infoCategory> 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 pdbx_deposition_message_infoCategory This property indicates that datablock has a category holder pdbx_deposition_message_infoCategory. pdbx_deposition_message_infoCategory This property indicates that pdbx_deposition_message_infoCategory. has a category pdbx_deposition_message_info. pdbx_deposition_message_infoItem Abstract datatype property for pdbx_deposition_message_info items. reference_to_pdbx_deposition_message_info cross-reference to pdbx_deposition_message_info. referenced_by_pdbx_deposition_message_info cross-reference from pdbx_deposition_message_info. pdbx_deposition_message_info.content_type A the message content type or class. pdbx_deposition_message_info.content_value A the specific value of the content type or class pdbx_deposition_message_info.deposition_data_set_id The internal identifier assigned to each deposition. pdbx_deposition_message_info.message_id The internal identifier assigned to each message. pdbx_deposition_message_info.message_subject The subject text of the message. pdbx_deposition_message_info.message_text The body of the message. pdbx_deposition_message_info.message_type The message type. text pdbx_deposition_message_info.parent_message_id The identifier of the parent message or the message to which the current message responds. pdbx_deposition_message_info.send_status The message status. draft pdbx_deposition_message_info.sender A the message creator. pdbx_deposition_message_info.timestamp A the date and time of message creation. pdbx_deposition_message_info.ordinal Ordinal index for the each message. 0 pdbx_depui_entity_features Data items in the PDBX_DEPUI_ENTITY_FEATURES category record status details related to the features of individual entities. Example 1 - <PDBx:pdbx_depui_entity_featuresCategory> <PDBx:pdbx_depui_entity_features dep_dataset_id="D_000000" entity_id="1" type="Antibiotic/inhibitor"></PDBx:pdbx_depui_entity_features> </PDBx:pdbx_depui_entity_featuresCategory> 1 1 1 pdbx_depui_entity_featuresCategory This property indicates that datablock has a category holder pdbx_depui_entity_featuresCategory. pdbx_depui_entity_featuresCategory This property indicates that pdbx_depui_entity_featuresCategory. has a category pdbx_depui_entity_features. pdbx_depui_entity_featuresItem Abstract datatype property for pdbx_depui_entity_features items. reference_to_pdbx_depui_entity_features cross-reference to pdbx_depui_entity_features. referenced_by_pdbx_depui_entity_features cross-reference from pdbx_depui_entity_features. pdbx_depui_entity_features.dep_dataset_id The internal identifier assigned to each deposition. pdbx_depui_entity_features.entity_id A reference to the attribute id in category entity in the ENTITY category Chimera Antibiotic/inhibitor Carbohydrate None of these A flag to indicate the molecule class for the entity. 0 pdbx_depui_entity_status_flags Data items in the PDBX_DEPUI_ENTITY_STATUS_FLAGS category record status details related to individual entities. Example 1 - <PDBx:pdbx_depui_entity_status_flagsCategory> <PDBx:pdbx_depui_entity_status_flags dep_dataset_id="D_000000" entity_id="1"> <PDBx:has_mutation>Y</PDBx:has_mutation> </PDBx:pdbx_depui_entity_status_flags> </PDBx:pdbx_depui_entity_status_flagsCategory> 0 1 1 1 1 1 pdbx_depui_entity_status_flagsCategory This property indicates that datablock has a category holder pdbx_depui_entity_status_flagsCategory. pdbx_depui_entity_status_flagsCategory This property indicates that pdbx_depui_entity_status_flagsCategory. has a category pdbx_depui_entity_status_flags. pdbx_depui_entity_status_flagsItem Abstract datatype property for pdbx_depui_entity_status_flags items. reference_to_pdbx_depui_entity_status_flags cross-reference to pdbx_depui_entity_status_flags. referenced_by_pdbx_depui_entity_status_flags cross-reference from pdbx_depui_entity_status_flags. Y N A flag to indicate that the entity has a mutation. pdbx_depui_entity_status_flags.sample_xyz_sequence_alignments_valid A flag to indicate that sample and coordinate sequence alignments is valid for this entity pdbx_depui_entity_status_flags.dep_dataset_id The internal identifier assigned to each deposition. pdbx_depui_entity_status_flags.entity_id A reference to the attribute id in category entity in the ENTITY_POLY category 0 pdbx_depui_entry_details Data items in the PDBX_DEPUI_ENTRY_DETAILS category record information required to identify the depositor and route deposition to an appropriate processing site. Example 1 - <PDBx:pdbx_depui_entry_detailsCategory> <PDBx:pdbx_depui_entry_details dep_dataset_id="D_0000000000"> <PDBx:country>United States</PDBx:country> <PDBx:experimental_methods>X-Ray Diffraction</PDBx:experimental_methods> <PDBx:requested_accession_types>PDB</PDBx:requested_accession_types> <PDBx:validated_contact_email>user@host</PDBx:validated_contact_email> </PDBx:pdbx_depui_entry_details> </PDBx:pdbx_depui_entry_detailsCategory> 1 1 1 1 0 1 0 1 0 1 1 1 0 1 1 1 0 1 0 1 1 pdbx_depui_entry_detailsCategory This property indicates that datablock has a category holder pdbx_depui_entry_detailsCategory. pdbx_depui_entry_detailsCategory This property indicates that pdbx_depui_entry_detailsCategory. has a category pdbx_depui_entry_details. pdbx_depui_entry_detailsItem Abstract datatype property for pdbx_depui_entry_details items. reference_to_pdbx_depui_entry_details cross-reference to pdbx_depui_entry_details. referenced_by_pdbx_depui_entry_details cross-reference from pdbx_depui_entry_details. pdbx_depui_entry_details.country The country/region location of the institution submitting the deposition. United States United Kingdom Japan pdbx_depui_entry_details.experimental_methods Comma separated list of supported experimental methods. X-Ray Diffraction Electron Microscopy Solution NMR Neutron Diffraction Electron Crystallography Solid-state NMR Solution Scattering Fiber Diffraction pdbx_depui_entry_details.related_database_code A database code closely related to the current deposition. 1ABC pdbx_depui_entry_details.related_database_name The name of the database associated with the related database code. EMDB PDB BMRB pdbx_depui_entry_details.replace_pdb_id The PDB ID code of the entry that is superseded by this entry. 1ABC pdbx_depui_entry_details.requested_accession_types Comma separated list of requested accession code types. PDB EMDB BMRB pdbx_depui_entry_details.structural_genomics_flag A flag to indicate the that the deposition is a contribution from a structural genomics project. Y N pdbx_depui_entry_details.validated_contact_email The validated contact e-mail address for the correponding depositor. user@domain pdbx_depui_entry_details.validated_identifier_ORCID The validated contact Open Researcher and Contributor ID (ORCID). 0000-0002-6681-547X pdbx_depui_entry_details.wwpdb_site_id The wwPDB internal site configuration identifier. WWPDB_DEPLOY_C5 WWPDB_DEPLOY_STAGING_RU WWPDB_DEPLOY_ALPHA_RU WWPDB_DEPLOY_TEST_RU WWPDB_DEPLOY_INTERNAL_RU WWPDB_DEPLOY_PRODUCTION_PDBJ WWPDB_DEPLOY_VALSRV_RU WWPDB_DEPLOY_PRODUCTION_RU WWPDB_DEPLOY_PRODUCTION_UCSD WWPDB_DEPLOY_DEVEL_RU WWPDB_DEPLOY_MACOSX PDBE BMRB pdbx_depui_entry_details.dep_dataset_id The internal identifier assigned to each deposition. 0 pdbx_depui_status_flags Data items in the PDBX_DEPUI_STATUS_FLAGS category record status details used to maintain state within the wwPDB deposition system. Example 1 - <PDBx:pdbx_depui_status_flagsCategory> <PDBx:pdbx_depui_status_flags dep_dataset_id="D_000000"> <PDBx:corresponding_author_status>N</PDBx:corresponding_author_status> <PDBx:has_ncs_data>Y</PDBx:has_ncs_data> <PDBx:is_grant_funded>Y</PDBx:is_grant_funded> <PDBx:prediction_target>N</PDBx:prediction_target> <PDBx:primary_citation_status>N</PDBx:primary_citation_status> <PDBx:reference_citation_status>N</PDBx:reference_citation_status> </PDBx:pdbx_depui_status_flags> </PDBx:pdbx_depui_status_flagsCategory> 0 1 0 1 1 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 0 1 0 1 1 pdbx_depui_status_flagsCategory This property indicates that datablock has a category holder pdbx_depui_status_flagsCategory. pdbx_depui_status_flagsCategory This property indicates that pdbx_depui_status_flagsCategory. has a category pdbx_depui_status_flags. pdbx_depui_status_flagsItem Abstract datatype property for pdbx_depui_status_flags items. reference_to_pdbx_depui_status_flags cross-reference to pdbx_depui_status_flags. referenced_by_pdbx_depui_status_flags cross-reference from pdbx_depui_status_flags. Y N A flag to indicate status about corresponding author data. Y N A flag to indicate that depositor has accepted the presented assemblies. Y N A flag to indicate the acceptance of wwPDB deposition and annotation terms and conditions. Y N A flag to indicate that this entry has cyclic symmetry Y N A flag to indicate that this entry has helical symmetry Y N A flag to indicate that the deposition includes NCS data. Y N A flag to indicate that this entry has point symmetry Y N A flag to indicate whether the author has related SAXS/SANS data. Y N A flag to indicate the viewing the latest validation report. Y N A flag to indicate that the deposition was grant funded. pdbx_depui_status_flags.is_ligand_processing_complete A flag to indicate that ligand processing is complete Y N A flag to indicate whether related SAXS/SANS data is already deposited elsewhere pdbx_depui_status_flags.merge_output_model_file_name For the last model merge operation, the name of the model file containing output from the merge operation. pdbx_depui_status_flags.merge_prior_model_file_name For the last model merge operation, the name of the model file containing prior data for the current deposition session. pdbx_depui_status_flags.merge_replace_model_file_name For the last model merge operation, the name of the model file containing user provided replacement coordinate and model data. Y N A flag to indicate that merging of new coordinates has failed. Chirality error Polymer geometry Ligand geometry Ligand identity Model completeness Model orientation/position Polymer backbone linkage Atomic clashes Sequence discrepancy Atoms with unrealistic or zero occupancies Real space R-factor Occupancy of atoms on special symmetry positions Missing anisotropic B-factor Records reason for author initiated coordinate replacement pdbx_depui_status_flags.post_rel_replacement_reason_details Records additional details for author initiated coordinate replacement Y N A flag to indicate that this entry is a candidate prediction target. Y N A flag to indicate status about primary citation data. Y N A flag to indicate status about reference citation data. pdbx_depui_status_flags.sample_xyz_sequence_alignments_valid A flag to indicate that all sample coordinate sequence alignments are valid. Y N A flag to indicate whether related SAXS/SANS data were used in refinement pdbx_depui_status_flags.validated_model_file_name The last validation report operation, the name of the model file last validated. pdbx_depui_status_flags.dep_dataset_id The internal identifier assigned to each deposition. 0 pdbx_depui_upload Data items in the PDBX_DEPUI_UPLOAD category record the details of uploaded data files. Example 1 - <PDBx:pdbx_depui_uploadCategory> <PDBx:pdbx_depui_upload ordinal="1"> <PDBx:file_content_type>PDBx/mmCIF model file</PDBx:file_content_type> <PDBx:file_name>myfile.cif</PDBx:file_name> <PDBx:file_size>34567</PDBx:file_size> <PDBx:file_type>xs-cif</PDBx:file_type> <PDBx:valid_flag>Y</PDBx:valid_flag> </PDBx:pdbx_depui_upload> </PDBx:pdbx_depui_uploadCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 pdbx_depui_uploadCategory This property indicates that datablock has a category holder pdbx_depui_uploadCategory. pdbx_depui_uploadCategory This property indicates that pdbx_depui_uploadCategory. has a category pdbx_depui_upload. pdbx_depui_uploadItem Abstract datatype property for pdbx_depui_upload items. reference_to_pdbx_depui_upload cross-reference to pdbx_depui_upload. referenced_by_pdbx_depui_upload cross-reference from pdbx_depui_upload. pdbx_depui_upload.diagnostic_message Text of any diagnostic messages asssociated with the upload processing of the input data. pdbx_depui_upload.file_content_type The content type of the uploaded file. PDBx/mmCIF model file PDB model file PDBx/mmCIF structure factor file other pdbx_depui_upload.file_name The name of the uploaded file. pdbx_depui_upload.file_size The size of the uploaded file in bytes. pdbx_depui_upload.file_type The internal file type of the uploaded file. xs-cif other pdbx_depui_upload.sequence_align Some text data item related sequene alignment. Y N A flag to indicate if the uploaded data is satisfies a preliminary validation criteria. pdbx_depui_upload.ordinal Ordinal identifier for each update record. 0 pdbx_depui_validation_status_flags Data items in the PDBX_DEPUI_VALIDATION_STATUS_FLAGS category record status details that assess the status of selected validation diagnostics. Example 1 - <PDBx:pdbx_depui_validation_status_flagsCategory> <PDBx:pdbx_depui_validation_status_flags dep_dataset_id="D_000000"> <PDBx:adp_outliers_low>0</PDBx:adp_outliers_low> <PDBx:occupancy_outliers_high>0</PDBx:occupancy_outliers_high> <PDBx:occupancy_outliers_low>0</PDBx:occupancy_outliers_low> <PDBx:solvent_outliers>0</PDBx:solvent_outliers> </PDBx:pdbx_depui_validation_status_flags> </PDBx:pdbx_depui_validation_status_flagsCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 pdbx_depui_validation_status_flagsCategory This property indicates that datablock has a category holder pdbx_depui_validation_status_flagsCategory. pdbx_depui_validation_status_flagsCategory This property indicates that pdbx_depui_validation_status_flagsCategory. has a category pdbx_depui_validation_status_flags. pdbx_depui_validation_status_flagsItem Abstract datatype property for pdbx_depui_validation_status_flags items. reference_to_pdbx_depui_validation_status_flags cross-reference to pdbx_depui_validation_status_flags. referenced_by_pdbx_depui_validation_status_flags cross-reference from pdbx_depui_validation_status_flags. pdbx_depui_validation_status_flags.adp_outliers_low Count of atoms with ADP (B-values) values less than 0 pdbx_depui_validation_status_flags.adp_outliers_zero A flag to indicate if any isotropic B factors are zero. pdbx_depui_validation_status_flags.occupancy_outliers_high Count of atoms with occupancy values greater than 1 pdbx_depui_validation_status_flags.occupancy_outliers_low Count of atoms with occupancy values less than 0 Y N A flag to indicate if the uploaded data is contains residual B-values pdbx_depui_validation_status_flags.solvent_outliers Count of solvent atoms with anonalous positions. Y N A flag to indicate if the uploaded model has TLS records but no anisotropic ones. pdbx_depui_validation_status_flags.dep_dataset_id The internal identifier assigned to each deposition. 0 pdbx_diffrn_batch Data items in the PDBX_DIFFRN_BATCH category provide a mechanism to describe common characteristics of a group of reflections within the DIFFRN_REFLN category. This grouping can be due to reflections occuring on the same image, within the same lattice, on the same detector panel or a combination of these. 0 1 0 1 0 1 0 1 0 1 0 1 1 pdbx_diffrn_batchCategory This property indicates that datablock has a category holder pdbx_diffrn_batchCategory. pdbx_diffrn_batchCategory This property indicates that pdbx_diffrn_batchCategory. has a category pdbx_diffrn_batch. pdbx_diffrn_batchItem Abstract datatype property for pdbx_diffrn_batch items. reference_to_pdbx_diffrn_batch cross-reference to pdbx_diffrn_batch. referenced_by_pdbx_diffrn_batch cross-reference from pdbx_diffrn_batch. pdbx_diffrn_batch.cell_id This data item is a pointer to attribute id in category diffrn_cell in the PDBX_DIFFRN_CELL category. pdbx_diffrn_batch.detector_id This data item is a pointer to attribute id in category diffrn_detector in the DIFFRN_DETECTOR category. pdbx_diffrn_batch.diffrn_id This data item is a pointer to attribute id in category diffrn in the DIFFRN category. pdbx_diffrn_batch.orientation_id This data item is a pointer to attribute id in category pdbx_diffrn_orientation in the PDBX_DIFFRN_ORIENTATION category. pdbx_diffrn_batch.space_group_id This data item is a pointer to attribute id in category space_group in the SPACE_GROUP category. pdbx_diffrn_batch.wavelength_id This data item is a pointer to attribute id in category diffrn_radiation_wavelength in the DIFFRN_RADIATION_WAVELENGTH category. pdbx_diffrn_batch.id The value of attribute id in category pdbx_diffrn_batch must uniquely identify the information associated with reflections in the DIFFRN_REFLN category. 0 pdbx_diffrn_batch_scan Data items in the PDBX_DIFFRN_BATCH_SCAN category provide a mechanism to associate derived quantities (PDBX_DIFFRACTION_BATCH category) with experimental information about scans within the DIFFRN_SCAN category. 1 1 1 pdbx_diffrn_batch_scanCategory This property indicates that datablock has a category holder pdbx_diffrn_batch_scanCategory. pdbx_diffrn_batch_scanCategory This property indicates that pdbx_diffrn_batch_scanCategory. has a category pdbx_diffrn_batch_scan. pdbx_diffrn_batch_scanItem Abstract datatype property for pdbx_diffrn_batch_scan items. reference_to_pdbx_diffrn_batch_scan cross-reference to pdbx_diffrn_batch_scan. referenced_by_pdbx_diffrn_batch_scan cross-reference from pdbx_diffrn_batch_scan. pdbx_diffrn_batch_scan.scan_id The value of attribute scan_id in category pdbx_diffrn_batch_scan is a pointer to diffrn_scan.id in the experimental scan information (DIFFRN_SCAN category). pdbx_diffrn_batch_scan.batch_id The value of attribute batch_id in category pdbx_diffrn_batch_scan must uniquely identify the association between the derived quantities (PDBX_DIFFRN_BATCH category) and experimental scan information (DIFFRN_SCAN category). This is a pointer into the PDBX_DIFFRN_BATCH category (pdbx_diffrn_batch.id item). 0 pdbx_diffrn_cell Data items in the PDBX_DIFFRN_CELL category record details about a particular set of unit cell parameters. Example 1 - based on 6W01. <PDBx:pdbx_diffrn_cellCategory> <PDBx:pdbx_diffrn_cell id="1"> <PDBx:angle_alpha>90.00</PDBx:angle_alpha> <PDBx:angle_alpha_esd>0.0</PDBx:angle_alpha_esd> <PDBx:angle_beta>90.00</PDBx:angle_beta> <PDBx:angle_beta_esd>0.0</PDBx:angle_beta_esd> <PDBx:angle_gamma>120.00</PDBx:angle_gamma> <PDBx:angle_gamma_esd>0.0</PDBx:angle_gamma_esd> <PDBx:length_a>150.672</PDBx:length_a> <PDBx:length_a_esd>0.042</PDBx:length_a_esd> <PDBx:length_b>150.672</PDBx:length_b> <PDBx:length_b_esd>0.042</PDBx:length_b_esd> <PDBx:length_c>111.477</PDBx:length_c> <PDBx:length_c_esd>0.160</PDBx:length_c_esd> </PDBx:pdbx_diffrn_cell> <PDBx:pdbx_diffrn_cell id="2"> <PDBx:angle_alpha>90.00</PDBx:angle_alpha> <PDBx:angle_alpha_esd>0.0</PDBx:angle_alpha_esd> <PDBx:angle_beta>90.00</PDBx:angle_beta> <PDBx:angle_beta_esd>0.0</PDBx:angle_beta_esd> <PDBx:angle_gamma>120.00</PDBx:angle_gamma> <PDBx:angle_gamma_esd>0.0</PDBx:angle_gamma_esd> <PDBx:length_a>150.607</PDBx:length_a> <PDBx:length_a_esd>0.068</PDBx:length_a_esd> <PDBx:length_b>150.607</PDBx:length_b> <PDBx:length_b_esd>0.068</PDBx:length_b_esd> <PDBx:length_c>111.465</PDBx:length_c> <PDBx:length_c_esd>0.061</PDBx:length_c_esd> </PDBx:pdbx_diffrn_cell> </PDBx:pdbx_diffrn_cellCategory> 0 1 0 1 0 1 0 1 0 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 pdbx_diffrn_cellCategory This property indicates that datablock has a category holder pdbx_diffrn_cellCategory. pdbx_diffrn_cellCategory This property indicates that pdbx_diffrn_cellCategory. has a category pdbx_diffrn_cell. pdbx_diffrn_cellItem Abstract datatype property for pdbx_diffrn_cell items. reference_to_pdbx_diffrn_cell cross-reference to pdbx_diffrn_cell. referenced_by_pdbx_diffrn_cell cross-reference from pdbx_diffrn_cell. pdbx_diffrn_cell.angle_alpha Unit-cell angle alpha in degrees. pdbx_diffrn_cell.angle_alpha_esd The standard uncertainty (estimated standard deviation) of attribute angle_alpha in category pdbx_diffrn_cell. pdbx_diffrn_cell.angle_beta Unit-cell angle beta in degrees. pdbx_diffrn_cell.angle_beta_esd The standard uncertainty (estimated standard deviation) of attribute angle_beta in category pdbx_diffrn_cell. pdbx_diffrn_cell.angle_gamma Unit-cell angle gamma in degrees. pdbx_diffrn_cell.angle_gamma_esd The standard uncertainty (estimated standard deviation) of attribute angle_gamma in category pdbx_diffrn_cell. pdbx_diffrn_cell.length_a Unit-cell length a in angstroms. pdbx_diffrn_cell.length_a_esd The standard uncertainty (estimated standard deviation) of attribute length_a in category pdbx_diffrn_cell. pdbx_diffrn_cell.length_b Unit-cell length b in angstroms. pdbx_diffrn_cell.length_b_esd The standard uncertainty (estimated standard deviation) of attribute length_b in category pdbx_diffrn_cell. pdbx_diffrn_cell.length_c Unit-cell length c in angstroms. pdbx_diffrn_cell.length_c_esd The standard uncertainty (estimated standard deviation) of attribute length_c in category pdbx_diffrn_cell. pdbx_diffrn_cell.id The value of attribute id in category pdbx_diffrn_cell must uniquely identify the information associated with cell in the PDBX_DIFFRN_CELL category. 0 pdbx_diffrn_detector_panel_mapping Data items in the PDBX_DIFFRN_DETECTOR_PANEL_MAPPING category provide a mechanism to associate detector panel information with an actual detector. 1 1 1 1 1 1 1 pdbx_diffrn_detector_panel_mappingCategory This property indicates that datablock has a category holder pdbx_diffrn_detector_panel_mappingCategory. pdbx_diffrn_detector_panel_mappingCategory This property indicates that pdbx_diffrn_detector_panel_mappingCategory. has a category pdbx_diffrn_detector_panel_mapping. pdbx_diffrn_detector_panel_mappingItem Abstract datatype property for pdbx_diffrn_detector_panel_mapping items. reference_to_pdbx_diffrn_detector_panel_mapping cross-reference to pdbx_diffrn_detector_panel_mapping. referenced_by_pdbx_diffrn_detector_panel_mapping cross-reference from pdbx_diffrn_detector_panel_mapping. pdbx_diffrn_detector_panel_mapping.array_id This item is a pointer to attribute id in category array_structure in the ARRAY_STRUCTURE category. pdbx_diffrn_detector_panel_mapping.array_section_id This item is a pointer to attribute id in category array_structure_list_section in the ARRAY_STRUCTURE_LIST_SECTION category. pdbx_diffrn_detector_panel_mapping.detector_id This data item is a pointer to attribute id in category diffrn_detector in the DIFFRN_DETECTOR category. pdbx_diffrn_detector_panel_mapping.id The value of attribute id in category pdbx_diffrn_detector_panel_mapping must uniquely identify the information associated with panels and detectors in the X, Y and Z categories. 0 pdbx_diffrn_orientation Data items in the PDBX_DIFFRN_ORIENTATION category record details about a particular crystal orientation. Example 1 - based on 6W01. <PDBx:pdbx_diffrn_orientationCategory> <PDBx:pdbx_diffrn_orientation id="1"> <PDBx:matrix11>69.373940</PDBx:matrix11> <PDBx:matrix12>-130.908295</PDBx:matrix12> <PDBx:matrix13>27.435501</PDBx:matrix13> <PDBx:matrix21>79.867874</PDBx:matrix21> <PDBx:matrix22>119.642296</PDBx:matrix22> <PDBx:matrix23>-44.824940</PDBx:matrix23> <PDBx:matrix31>14.660122</PDBx:matrix31> <PDBx:matrix32>30.056683</PDBx:matrix32> <PDBx:matrix33>106.345345</PDBx:matrix33> <PDBx:type>Unit cell axis directions</PDBx:type> </PDBx:pdbx_diffrn_orientation> <PDBx:pdbx_diffrn_orientation id="2"> <PDBx:matrix11>0.04013</PDBx:matrix11> <PDBx:matrix12>-0.296</PDBx:matrix12> <PDBx:matrix13>0.9543</PDBx:matrix13> <PDBx:matrix21>-0.5429</PDBx:matrix21> <PDBx:matrix22>0.7953</PDBx:matrix22> <PDBx:matrix23>0.2695</PDBx:matrix23> <PDBx:matrix31>-0.8388</PDBx:matrix31> <PDBx:matrix32>-0.529</PDBx:matrix32> <PDBx:matrix33>-0.1288</PDBx:matrix33> <PDBx:type>U matrix</PDBx:type> </PDBx:pdbx_diffrn_orientation> </PDBx:pdbx_diffrn_orientationCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 pdbx_diffrn_orientationCategory This property indicates that datablock has a category holder pdbx_diffrn_orientationCategory. pdbx_diffrn_orientationCategory This property indicates that pdbx_diffrn_orientationCategory. has a category pdbx_diffrn_orientation. pdbx_diffrn_orientationItem Abstract datatype property for pdbx_diffrn_orientation items. reference_to_pdbx_diffrn_orientation cross-reference to pdbx_diffrn_orientation. referenced_by_pdbx_diffrn_orientation cross-reference from pdbx_diffrn_orientation. pdbx_diffrn_orientation.matrix11 The [1][1] element of the 3x3 matrix that defines the orientation of the reciprocal cell with respect to the local right-handed coordinate system. See also attribute type in category pdbx_diffrn_orientation. pdbx_diffrn_orientation.matrix12 The [1][2] element of the 3x3 matrix that defines the orientation of the reciprocal cell with respect to the local right-handed coordinate system. See also attribute type in category pdbx_diffrn_orientation. pdbx_diffrn_orientation.matrix13 The [1][3] element of the 3x3 matrix that defines the orientation of the reciprocal cell with respect to the local right-handed coordinate system. See also attribute type in category pdbx_diffrn_orientation. pdbx_diffrn_orientation.matrix21 The [2][1] element of the 3x3 matrix that defines the orientation of the reciprocal cell with respect to the local right-handed coordinate system. See also attribute type in category pdbx_diffrn_orientation. pdbx_diffrn_orientation.matrix22 The [2][2] element of the 3x3 matrix that defines the orientation of the reciprocal cell with respect to the local right-handed coordinate system. See also attribute type in category pdbx_diffrn_orientation. pdbx_diffrn_orientation.matrix23 The [2][3] element of the 3x3 matrix that defines the orientation of the reciprocal cell with respect to the local right-handed coordinate system. See also attribute type in category pdbx_diffrn_orientation. pdbx_diffrn_orientation.matrix31 The [3][1] element of the 3x3 matrix that defines the orientation of the reciprocal cell with respect to the local right-handed coordinate system. See also attribute type in category pdbx_diffrn_orientation. pdbx_diffrn_orientation.matrix32 The [3][2] element of the 3x3 matrix that defines the orientation of the reciprocal cell with respect to the local right-handed coordinate system. See also attribute type in category pdbx_diffrn_orientation. pdbx_diffrn_orientation.matrix33 The [3][3] element of the 3x3 matrix that defines the orientation of the reciprocal cell with respect to the local right-handed coordinate system. See also attribute type in category pdbx_diffrn_orientation. U matrix UB matrix Real-space unit cell axis directions A description of the orientation matrix type and how it should be applied to define the orientation of the crystal with respect to the local right-handed coordinate system. pdbx_diffrn_orientation.id The value of attribute id in category pdbx_diffrn_orientation must uniquely identify the orientation information associated with reflections in the DIFFRN_REFLN category. 0 pdbx_diffrn_reflns_shell Data items in the DIFFRN_REFLNS_SHELL category record details about the reflection data set within shells of resolution. Example 1 - diffraction properties with shells <PDBx:pdbx_diffrn_reflns_shellCategory> <PDBx:pdbx_diffrn_reflns_shell d_res_high="5.18" d_res_low="50.00" diffrn_id="1"> <PDBx:Rmerge_I_obs>0.029</PDBx:Rmerge_I_obs> <PDBx:chi_squared>1.154</PDBx:chi_squared> <PDBx:number_obs>11791</PDBx:number_obs> <PDBx:percent_possible_obs>100.000</PDBx:percent_possible_obs> </PDBx:pdbx_diffrn_reflns_shell> <PDBx:pdbx_diffrn_reflns_shell d_res_high="4.11" d_res_low="5.18" diffrn_id="1"> <PDBx:Rmerge_I_obs>0.033</PDBx:Rmerge_I_obs> <PDBx:chi_squared>1.098</PDBx:chi_squared> <PDBx:number_obs>11717</PDBx:number_obs> <PDBx:percent_possible_obs>100.000</PDBx:percent_possible_obs> </PDBx:pdbx_diffrn_reflns_shell> <PDBx:pdbx_diffrn_reflns_shell d_res_high="3.59" d_res_low="4.11" diffrn_id="1"> <PDBx:Rmerge_I_obs>0.043</PDBx:Rmerge_I_obs> <PDBx:chi_squared>1.044</PDBx:chi_squared> <PDBx:number_obs>11792</PDBx:number_obs> <PDBx:percent_possible_obs>100.000</PDBx:percent_possible_obs> </PDBx:pdbx_diffrn_reflns_shell> <PDBx:pdbx_diffrn_reflns_shell d_res_high="3.26" d_res_low="3.59" diffrn_id="1"> <PDBx:Rmerge_I_obs>0.059</PDBx:Rmerge_I_obs> <PDBx:chi_squared>1.104</PDBx:chi_squared> <PDBx:number_obs>11718</PDBx:number_obs> <PDBx:percent_possible_obs>100.000</PDBx:percent_possible_obs> </PDBx:pdbx_diffrn_reflns_shell> <PDBx:pdbx_diffrn_reflns_shell d_res_high="3.03" d_res_low="3.26" diffrn_id="1"> <PDBx:Rmerge_I_obs>0.087</PDBx:Rmerge_I_obs> <PDBx:chi_squared>1.160</PDBx:chi_squared> <PDBx:number_obs>11753</PDBx:number_obs> <PDBx:percent_possible_obs>100.000</PDBx:percent_possible_obs> </PDBx:pdbx_diffrn_reflns_shell> <PDBx:pdbx_diffrn_reflns_shell d_res_high="2.85" d_res_low="3.03" diffrn_id="1"> <PDBx:Rmerge_I_obs>0.130</PDBx:Rmerge_I_obs> <PDBx:chi_squared>1.169</PDBx:chi_squared> <PDBx:number_obs>11811</PDBx:number_obs> <PDBx:percent_possible_obs>100.000</PDBx:percent_possible_obs> </PDBx:pdbx_diffrn_reflns_shell> <PDBx:pdbx_diffrn_reflns_shell d_res_high="2.71" d_res_low="2.85" diffrn_id="1"> <PDBx:Rmerge_I_obs>0.174</PDBx:Rmerge_I_obs> <PDBx:chi_squared>1.170</PDBx:chi_squared> <PDBx:number_obs>11752</PDBx:number_obs> <PDBx:percent_possible_obs>100.000</PDBx:percent_possible_obs> </PDBx:pdbx_diffrn_reflns_shell> <PDBx:pdbx_diffrn_reflns_shell d_res_high="2.59" d_res_low="2.71" diffrn_id="1"> <PDBx:Rmerge_I_obs>0.227</PDBx:Rmerge_I_obs> <PDBx:chi_squared>1.165</PDBx:chi_squared> <PDBx:number_obs>11767</PDBx:number_obs> <PDBx:percent_possible_obs>100.000</PDBx:percent_possible_obs> </PDBx:pdbx_diffrn_reflns_shell> </PDBx:pdbx_diffrn_reflns_shellCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 pdbx_diffrn_reflns_shellCategory This property indicates that datablock has a category holder pdbx_diffrn_reflns_shellCategory. pdbx_diffrn_reflns_shellCategory This property indicates that pdbx_diffrn_reflns_shellCategory. has a category pdbx_diffrn_reflns_shell. pdbx_diffrn_reflns_shellItem Abstract datatype property for pdbx_diffrn_reflns_shell items. reference_to_pdbx_diffrn_reflns_shell cross-reference to pdbx_diffrn_reflns_shell. referenced_by_pdbx_diffrn_reflns_shell cross-reference from pdbx_diffrn_reflns_shell. pdbx_diffrn_reflns_shell.Rmerge_I_obs The R factor for the reflections that satisfy the merging criteria for the resolution shell. pdbx_diffrn_reflns_shell.Rsym_value The R factor for averaging the symmetry related reflections for the resolution shell. pdbx_diffrn_reflns_shell.chi_squared The overall Chi-squared statistic for the resolution shell. pdbx_diffrn_reflns_shell.number_obs The number of observed reflections in the resolution shell. pdbx_diffrn_reflns_shell.percent_possible_obs The percentage of geometrically possible reflections represented by reflections that satisfy the resolution limits established by attribute d_resolution_high in category diffrn_reflns_shell and attribute d_resolution_low in category diffrn_reflns_shell and the observation limit established by attribute observed_criterion in category diffrn_reflns. pdbx_diffrn_reflns_shell.redundancy The overall redundancy for the resolution shell. pdbx_diffrn_reflns_shell.rejects The number of rejected reflections in the resolution shell pdbx_diffrn_reflns_shell.d_res_high The highest resolution for the interplanar spacings in the resolution shell. pdbx_diffrn_reflns_shell.d_res_low The lowest resolution for the interplanar spacings in the resolution shell. pdbx_diffrn_reflns_shell.diffrn_id This data item is a pointer to attribute id in category diffrn in the DIFFRN category. This item distingush the different data sets 0 pdbx_distant_solvent_atoms Data items in the PDBX_DISTANT_SOLVENT_ATOMS category list the solvent atoms remote from any macromolecule. Example 1 <PDBx:pdbx_distant_solvent_atomsCategory> <PDBx:pdbx_distant_solvent_atoms id="1"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:PDB_model_num>1</PDBx:PDB_model_num> <PDBx:auth_asym_id>W</PDBx:auth_asym_id> <PDBx:auth_atom_id>O</PDBx:auth_atom_id> <PDBx:auth_comp_id>HOH</PDBx:auth_comp_id> <PDBx:auth_seq_id>412</PDBx:auth_seq_id> <PDBx:label_alt_id xsi:nil="true" /> <PDBx:neighbor_ligand_distance xsi:nil="true" /> <PDBx:neighbor_macromolecule_distance>7.3</PDBx:neighbor_macromolecule_distance> </PDBx:pdbx_distant_solvent_atoms> <PDBx:pdbx_distant_solvent_atoms id="2"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:PDB_model_num>1</PDBx:PDB_model_num> <PDBx:auth_asym_id>W</PDBx:auth_asym_id> <PDBx:auth_atom_id>O</PDBx:auth_atom_id> <PDBx:auth_comp_id>HOH</PDBx:auth_comp_id> <PDBx:auth_seq_id>413</PDBx:auth_seq_id> <PDBx:label_alt_id xsi:nil="true" /> <PDBx:neighbor_ligand_distance xsi:nil="true" /> <PDBx:neighbor_macromolecule_distance>8.4</PDBx:neighbor_macromolecule_distance> </PDBx:pdbx_distant_solvent_atoms> <PDBx:pdbx_distant_solvent_atoms id="3"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:PDB_model_num>1</PDBx:PDB_model_num> <PDBx:auth_asym_id>W</PDBx:auth_asym_id> <PDBx:auth_atom_id>O</PDBx:auth_atom_id> <PDBx:auth_comp_id>HOH</PDBx:auth_comp_id> <PDBx:auth_seq_id>414</PDBx:auth_seq_id> <PDBx:label_alt_id xsi:nil="true" /> <PDBx:neighbor_ligand_distance xsi:nil="true" /> <PDBx:neighbor_macromolecule_distance>7.2</PDBx:neighbor_macromolecule_distance> </PDBx:pdbx_distant_solvent_atoms> <PDBx:pdbx_distant_solvent_atoms id="4"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:PDB_model_num>1</PDBx:PDB_model_num> <PDBx:auth_asym_id>W</PDBx:auth_asym_id> <PDBx:auth_atom_id>O</PDBx:auth_atom_id> <PDBx:auth_comp_id>HOH</PDBx:auth_comp_id> <PDBx:auth_seq_id>415</PDBx:auth_seq_id> <PDBx:label_alt_id xsi:nil="true" /> <PDBx:neighbor_ligand_distance xsi:nil="true" /> <PDBx:neighbor_macromolecule_distance>8.3</PDBx:neighbor_macromolecule_distance> </PDBx:pdbx_distant_solvent_atoms> </PDBx:pdbx_distant_solvent_atomsCategory> 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 pdbx_distant_solvent_atomsCategory This property indicates that datablock has a category holder pdbx_distant_solvent_atomsCategory. pdbx_distant_solvent_atomsCategory This property indicates that pdbx_distant_solvent_atomsCategory. has a category pdbx_distant_solvent_atoms. pdbx_distant_solvent_atomsItem Abstract datatype property for pdbx_distant_solvent_atoms items. reference_to_pdbx_distant_solvent_atoms cross-reference to pdbx_distant_solvent_atoms. referenced_by_pdbx_distant_solvent_atoms cross-reference from pdbx_distant_solvent_atoms. pdbx_distant_solvent_atoms.PDB_ins_code Part of the identifier for the distant solvent atom. This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. pdbx_distant_solvent_atoms.PDB_model_num Part of the identifier for the distant solvent atom. This data item is a pointer to attribute pdbx_PDB_model_num in category atom_site in the ATOM_SITE category. pdbx_distant_solvent_atoms.auth_asym_id Part of the identifier for the distant solvent atom. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_distant_solvent_atoms.auth_atom_id Part of the identifier for the distant solvent atom. This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. pdbx_distant_solvent_atoms.auth_comp_id Part of the identifier for the distant solvent atom. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_distant_solvent_atoms.auth_seq_id Part of the identifier for the distant solvent atom. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_distant_solvent_atoms.label_alt_id Part of the identifier for the distant solvent atom. This data item is a pointer to attribute label_alt.id in category atom_site in the ATOM_SITE category. pdbx_distant_solvent_atoms.label_asym_id Part of the identifier for the distant solvent atom. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. pdbx_distant_solvent_atoms.label_atom_id Part of the identifier for the distant solvent atom. This data item is a pointer to attribute label_atom_id in category atom_site in the ATOM_SITE category. pdbx_distant_solvent_atoms.label_comp_id Part of the identifier for the distant solvent atom. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. pdbx_distant_solvent_atoms.label_seq_id Part of the identifier for the distant solvent atom. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. pdbx_distant_solvent_atoms.neighbor_ligand_distance Distance to closest neighboring ligand or solvent atom. pdbx_distant_solvent_atoms.neighbor_macromolecule_distance Distance to closest neighboring macromolecule atom. pdbx_distant_solvent_atoms.id The value of attribute id in category pdbx_distant_solvent_atoms must uniquely identify each item in the PDBX_DISTANT_SOLVENT_ATOMS list. This is an integer serial number. 0 pdbx_domain Data items in the PDBX_DOMAIN category record information about domain definitions. A domain need not correspond to a completely polypeptide chain; it can be composed of one or more segments in a single chain, or by segments from more than one chain. Example 1 - <PDBx:pdbx_domainCategory> <PDBx:pdbx_domain id="d1"> <PDBx:details>Chains A, B</PDBx:details> </PDBx:pdbx_domain> <PDBx:pdbx_domain id="d2"> <PDBx:details>Asym_id D Residues 1-134</PDBx:details> </PDBx:pdbx_domain> </PDBx:pdbx_domainCategory> 0 1 1 pdbx_domainCategory This property indicates that datablock has a category holder pdbx_domainCategory. pdbx_domainCategory This property indicates that pdbx_domainCategory. has a category pdbx_domain. pdbx_domainItem Abstract datatype property for pdbx_domain items. reference_to_pdbx_domain cross-reference to pdbx_domain. referenced_by_pdbx_domain cross-reference from pdbx_domain. pdbx_domain.details A description of special aspects of the structural elements that comprise a domain. The loop between residues 18 and 23. pdbx_domain.id The value of attribute id in category pdbx_domain must uniquely identify a record in the PDBX_DOMAIN list. Note that this item need not be a number; it can be any unique identifier. 0 pdbx_domain_range Data items in the PDBX_DOMAIN_RANGE category identify the beginning and ending points of polypeptide chain segments that form all or part of a domain. Example 1 - <PDBx:pdbx_domain_rangeCategory> <PDBx:pdbx_domain_range beg_label_alt_id="A" beg_label_asym_id="A" beg_label_comp_id="PRO" beg_label_seq_id="1" domain_id="d1" end_label_alt_id="A" end_label_asym_id="A" end_label_comp_id="GLY" end_label_seq_id="29"></PDBx:pdbx_domain_range> <PDBx:pdbx_domain_range beg_label_alt_id="A" beg_label_asym_id="B" beg_label_comp_id="PRO" beg_label_seq_id="31" domain_id="d1" end_label_alt_id="A" end_label_asym_id="B" end_label_comp_id="GLY" end_label_seq_id="59"></PDBx:pdbx_domain_range> <PDBx:pdbx_domain_range beg_label_alt_id="A" beg_label_asym_id="C" beg_label_comp_id="PRO" beg_label_seq_id="61" domain_id="d1" end_label_alt_id="A" end_label_asym_id="B" end_label_comp_id="GLY" end_label_seq_id="89"></PDBx:pdbx_domain_range> <PDBx:pdbx_domain_range beg_label_alt_id="A" beg_label_asym_id="D" beg_label_comp_id="PRO" beg_label_seq_id="91" domain_id="d2" end_label_alt_id="A" end_label_asym_id="D" end_label_comp_id="GLY" end_label_seq_id="119"></PDBx:pdbx_domain_range> <PDBx:pdbx_domain_range beg_label_alt_id="A" beg_label_asym_id="E" beg_label_comp_id="PRO" beg_label_seq_id="121" domain_id="d2" end_label_alt_id="A" end_label_asym_id="E" end_label_comp_id="GLY" end_label_seq_id="149"></PDBx:pdbx_domain_range> <PDBx:pdbx_domain_range beg_label_alt_id="A" beg_label_asym_id="F" beg_label_comp_id="PRO" beg_label_seq_id="151" domain_id="d2" end_label_alt_id="A" end_label_asym_id="F" end_label_comp_id="GLY" end_label_seq_id="179"></PDBx:pdbx_domain_range> </PDBx:pdbx_domain_rangeCategory> 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 1 1 1 1 1 1 pdbx_domain_rangeCategory This property indicates that datablock has a category holder pdbx_domain_rangeCategory. pdbx_domain_rangeCategory This property indicates that pdbx_domain_rangeCategory. has a category pdbx_domain_range. pdbx_domain_rangeItem Abstract datatype property for pdbx_domain_range items. reference_to_pdbx_domain_range cross-reference to pdbx_domain_range. referenced_by_pdbx_domain_range cross-reference from pdbx_domain_range. pdbx_domain_range.beg_auth_asym_id A component of the identifier for the monomer at which this segment of the domain begins. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_domain_range.beg_auth_comp_id A component of the identifier for the monomer at which this segment of the domain begins. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_domain_range.beg_auth_seq_id A component of the identifier for the monomer at which this segment of the domain begins. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_domain_range.end_auth_asym_id A component of the identifier for the monomer at which this segment of the domain ends. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_domain_range.end_auth_comp_id A component of the identifier for the monomer at which this segment of the domain ends. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_domain_range.end_auth_seq_id A component of the identifier for the monomer at which this segment of the domain ends. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_domain_range.beg_label_alt_id A component of the identifier for the monomer at which this segment of the domain begins. This data item is a pointer to attribute id in category atom_sites_alt in the ATOM_SITES_ALT category. pdbx_domain_range.beg_label_asym_id A component of the identifier for the monomer at which this segment of the domain begins. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. pdbx_domain_range.beg_label_comp_id A component of the identifier for the monomer at which this segment of the domain begins. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. pdbx_domain_range.beg_label_seq_id A component of the identifier for the monomer at which this segment of the domain begins. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. pdbx_domain_range.domain_id This data item is a pointer to attribute id in category pdbx_domain in the PDBX_DOMAIN category. pdbx_domain_range.end_label_alt_id A component of the identifier for the monomer at which this segment of the domain ends. This data item is a pointer to attribute id in category atom_sites_alt in the ATOM_SITES_ALT category. pdbx_domain_range.end_label_asym_id A component of the identifier for the monomer at which this segment of the domain ends. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. pdbx_domain_range.end_label_comp_id A component of the identifier for the monomer at which this segment of the domain ends. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. pdbx_domain_range.end_label_seq_id A component of the identifier for the monomer at which this segment of the domain ends. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. 0 pdbx_drug_info Data items in the PDBX_DRUG_INFO category are still used until the 'entity' categories are entered into the database, even though the information is repeated. Example 1 - based on NDB entry DDH048 <PDBx:pdbx_drug_infoCategory> <PDBx:pdbx_drug_info id="1" name="ACTINOMYCIN D"> <PDBx:num_of_whole_molecule>2</PDBx:num_of_whole_molecule> <PDBx:num_per_asym_unit>2</PDBx:num_per_asym_unit> <PDBx:size_of_molecule_per_asym_unit>HALF</PDBx:size_of_molecule_per_asym_unit> </PDBx:pdbx_drug_info> </PDBx:pdbx_drug_infoCategory> 0 1 1 1 0 1 1 1 pdbx_drug_infoCategory This property indicates that datablock has a category holder pdbx_drug_infoCategory. pdbx_drug_infoCategory This property indicates that pdbx_drug_infoCategory. has a category pdbx_drug_info. pdbx_drug_infoItem Abstract datatype property for pdbx_drug_info items. reference_to_pdbx_drug_info cross-reference to pdbx_drug_info. referenced_by_pdbx_drug_info cross-reference from pdbx_drug_info. pdbx_drug_info.num_of_whole_molecule Number of drug molecules per biological unit. pdbx_drug_info.num_per_asym_unit Number of drug molecules per asymmetric unit. pdbx_drug_info.size_of_molecule_per_asym_unit Size of drug molecules per asymmetric unit. half whole quarter pdbx_drug_info.id Serial number. pdbx_drug_info.name Common name of drug. 0 pdbx_entity_assembly The PDBX_ENTITY_ASSEMBLY category provides a chemical description of the biological assembly studied in terms of its constituent entities. A complex composed of one copy of entities 1 and 2. <PDBx:pdbx_entity_assemblyCategory> <PDBx:pdbx_entity_assembly entity_id="1" id="1"> <PDBx:biol_id>1</PDBx:biol_id> <PDBx:num_copies>1</PDBx:num_copies> </PDBx:pdbx_entity_assembly> <PDBx:pdbx_entity_assembly entity_id="2" id="1"> <PDBx:biol_id>1</PDBx:biol_id> <PDBx:num_copies>1</PDBx:num_copies> </PDBx:pdbx_entity_assembly> </PDBx:pdbx_entity_assemblyCategory> 1 1 1 1 1 1 pdbx_entity_assemblyCategory This property indicates that datablock has a category holder pdbx_entity_assemblyCategory. pdbx_entity_assemblyCategory This property indicates that pdbx_entity_assemblyCategory. has a category pdbx_entity_assembly. pdbx_entity_assemblyItem Abstract datatype property for pdbx_entity_assembly items. reference_to_pdbx_entity_assembly cross-reference to pdbx_entity_assembly. referenced_by_pdbx_entity_assembly cross-reference from pdbx_entity_assembly. pdbx_entity_assembly.biol_id An identifier for the assembly. pdbx_entity_assembly.num_copies The number of copies of this entity in the assembly. pdbx_entity_assembly.entity_id An enity identifier. A reference to attribute id in category entity. pdbx_entity_assembly.id An identifier for the assembly. 0 pdbx_entity_branch Data items in the PDBX_ENTITY_BRANCH category specify the list of branched entities and the type. Example 1 - <PDBx:pdbx_entity_branchCategory> <PDBx:pdbx_entity_branch entity_id="2"> <PDBx:type>oligosaccharide</PDBx:type> </PDBx:pdbx_entity_branch> </PDBx:pdbx_entity_branchCategory> 1 1 1 pdbx_entity_branchCategory This property indicates that datablock has a category holder pdbx_entity_branchCategory. pdbx_entity_branchCategory This property indicates that pdbx_entity_branchCategory. has a category pdbx_entity_branch. pdbx_entity_branchItem Abstract datatype property for pdbx_entity_branch items. reference_to_pdbx_entity_branch cross-reference to pdbx_entity_branch. referenced_by_pdbx_entity_branch cross-reference from pdbx_entity_branch. oligosaccharide The type of this branched oligosaccharide. pdbx_entity_branch.entity_id The entity id for this branched entity. This data item is a pointer to attribute id in category entity 0 pdbx_entity_branch_descriptor Data items in the PDBX_ENTITY_BRANCH_DESCRIPTOR category provide string descriptors of entity chemical structure. Example 1 - <PDBx:pdbx_entity_branch_descriptorCategory> <PDBx:pdbx_entity_branch_descriptor ordinal="1"> <PDBx:descriptor>[][Asn]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(3+1)][a-D-Manp]{[(2+1)][a-D-Manp]{[(2+1)][a-D-Manp]{}}}[(6+1)][a-D-Manp]{[(3+1)][a-D-Manp]{[(2+1)][a-D-Manp]{}}[(6+1)][a-D-Manp]{[(2+1)][a-D-Manp]{}}}}}}}</PDBx:descriptor> <PDBx:entity_id>1</PDBx:entity_id> <PDBx:program>PDB-CARE</PDBx:program> <PDBx:program_version>Beta</PDBx:program_version> <PDBx:type>LINUCS</PDBx:type> </PDBx:pdbx_entity_branch_descriptor> </PDBx:pdbx_entity_branch_descriptorCategory> 1 1 1 1 0 1 0 1 1 1 1 pdbx_entity_branch_descriptorCategory This property indicates that datablock has a category holder pdbx_entity_branch_descriptorCategory. pdbx_entity_branch_descriptorCategory This property indicates that pdbx_entity_branch_descriptorCategory. has a category pdbx_entity_branch_descriptor. pdbx_entity_branch_descriptorItem Abstract datatype property for pdbx_entity_branch_descriptor items. reference_to_pdbx_entity_branch_descriptor cross-reference to pdbx_entity_branch_descriptor. referenced_by_pdbx_entity_branch_descriptor cross-reference from pdbx_entity_branch_descriptor. pdbx_entity_branch_descriptor.descriptor This data item contains the descriptor value for this entity. pdbx_entity_branch_descriptor.entity_id This data item is a pointer to attribute entity_id in category entity_poly in the ENTITY category. pdbx_entity_branch_descriptor.program This data item contains the name of the program or library used to compute the descriptor. PDB-CARE Other program or library OTHER GEMS pdbx_entity_branch_descriptor.program_version This data item contains the version of the program or library used to compute the descriptor. LINUCS Glycam Condensed Sequence Glycam Condensed Core Sequence WURCS This data item contains the descriptor type. pdbx_entity_branch_descriptor.ordinal Ordinal index for this category. 0 pdbx_entity_branch_link Data items in the PDBX_ENTITY_BRANCH_LINK category give details about the linkages between components within a branched entity. Example 1 - base on PDB entry 2WMG <PDBx:pdbx_entity_branch_linkCategory> <PDBx:pdbx_entity_branch_link link_id="1"> <PDBx:atom_id_1>O4</PDBx:atom_id_1> <PDBx:atom_id_2>C1</PDBx:atom_id_2> <PDBx:atom_stereo_config_2>R</PDBx:atom_stereo_config_2> <PDBx:comp_id_1>NAG</PDBx:comp_id_1> <PDBx:comp_id_2>GAL</PDBx:comp_id_2> <PDBx:entity_branch_list_num_1>1</PDBx:entity_branch_list_num_1> <PDBx:entity_branch_list_num_2>2</PDBx:entity_branch_list_num_2> <PDBx:entity_id>2</PDBx:entity_id> <PDBx:leaving_atom_id_1>HO4</PDBx:leaving_atom_id_1> <PDBx:leaving_atom_id_2>O1</PDBx:leaving_atom_id_2> <PDBx:value_order>sing</PDBx:value_order> </PDBx:pdbx_entity_branch_link> <PDBx:pdbx_entity_branch_link link_id="2"> <PDBx:atom_id_1>O2</PDBx:atom_id_1> <PDBx:atom_id_2>C1</PDBx:atom_id_2> <PDBx:atom_stereo_config_2>R</PDBx:atom_stereo_config_2> <PDBx:comp_id_1>GAL</PDBx:comp_id_1> <PDBx:comp_id_2>FUC</PDBx:comp_id_2> <PDBx:entity_branch_list_num_1>2</PDBx:entity_branch_list_num_1> <PDBx:entity_branch_list_num_2>3</PDBx:entity_branch_list_num_2> <PDBx:entity_id>2</PDBx:entity_id> <PDBx:leaving_atom_id_1>HO2</PDBx:leaving_atom_id_1> <PDBx:leaving_atom_id_2>O1</PDBx:leaving_atom_id_2> <PDBx:value_order>sing</PDBx:value_order> </PDBx:pdbx_entity_branch_link> <PDBx:pdbx_entity_branch_link link_id="3"> <PDBx:atom_id_1>O3</PDBx:atom_id_1> <PDBx:atom_id_2>C1</PDBx:atom_id_2> <PDBx:atom_stereo_config_2>R</PDBx:atom_stereo_config_2> <PDBx:comp_id_1>NAG</PDBx:comp_id_1> <PDBx:comp_id_2>FUC</PDBx:comp_id_2> <PDBx:entity_branch_list_num_1>1</PDBx:entity_branch_list_num_1> <PDBx:entity_branch_list_num_2>4</PDBx:entity_branch_list_num_2> <PDBx:entity_id>2</PDBx:entity_id> <PDBx:leaving_atom_id_1>HO3</PDBx:leaving_atom_id_1> <PDBx:leaving_atom_id_2>O1</PDBx:leaving_atom_id_2> <PDBx:value_order>sing</PDBx:value_order> </PDBx:pdbx_entity_branch_link> </PDBx:pdbx_entity_branch_linkCategory> 1 1 1 1 0 1 0 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 pdbx_entity_branch_linkCategory This property indicates that datablock has a category holder pdbx_entity_branch_linkCategory. pdbx_entity_branch_linkCategory This property indicates that pdbx_entity_branch_linkCategory. has a category pdbx_entity_branch_link. pdbx_entity_branch_linkItem Abstract datatype property for pdbx_entity_branch_link items. reference_to_pdbx_entity_branch_link cross-reference to pdbx_entity_branch_link. referenced_by_pdbx_entity_branch_link cross-reference from pdbx_entity_branch_link. pdbx_entity_branch_link.atom_id_1 The atom identifier/name for the first atom making the linkage. pdbx_entity_branch_link.atom_id_2 The atom identifier/name for the second atom making the linkage. R S N The chiral configuration of the first atom making the linkage. R S N The chiral configuration of the second atom making the linkage. pdbx_entity_branch_link.comp_id_1 The component identifier for the first component making the linkage. This data item is a pointer to attribute comp_id in category pdbx_entity_branch_list in the PDBX_ENTITY_BRANCH_LIST category. pdbx_entity_branch_link.comp_id_2 The component identifier for the second component making the linkage. This data item is a pointer to attribute comp_id in category pdbx_entity_branch_list in the PDBX_ENTITY_BRANCH_LIST category. pdbx_entity_branch_link.details A description of special aspects of this linkage. pdbx_entity_branch_link.entity_branch_list_num_1 The component number for the first component making the linkage. This data item is a pointer to attribute num in category pdbx_entity_branch_list in the PDBX_ENTITY_BRANCH_LIST category. pdbx_entity_branch_link.entity_branch_list_num_2 The component number for the second component making the linkage. This data item is a pointer to attribute num in category pdbx_entity_branch_list in the PDBX_ENTITY_BRANCH_LIST category. pdbx_entity_branch_link.entity_id The entity id for this branched entity. This data item is a pointer to attribute entity_id in category pdbx_entity_branch_list in the PDBX_ENTITY_BRANCH_LIST category. pdbx_entity_branch_link.leaving_atom_id_1 The leaving atom identifier/name bonded to the first atom making the linkage. pdbx_entity_branch_link.leaving_atom_id_2 The leaving atom identifier/name bonded to the second atom making the linkage. sing doub trip quad arom poly delo pi The bond order target for the chemical linkage. pdbx_entity_branch_link.link_id The value of attribute link_id in category pdbx_entity_branch_link uniquely identifies linkages within the branched entity. 0 pdbx_entity_branch_list Data items in the PDBX_ENTITY_BRANCH_LIST category specify the list of monomers in a branched entity. Allowance is made for the possibility of microheterogeneity in a sample by allowing a given sequence number to be correlated with more than one monomer ID. The corresponding ATOM_SITE entries should reflect this heterogeneity. Example 1 - <PDBx:pdbx_entity_branch_listCategory> <PDBx:pdbx_entity_branch_list comp_id="NAG" entity_id="2" num="1"> <PDBx:hetero>n</PDBx:hetero> </PDBx:pdbx_entity_branch_list> <PDBx:pdbx_entity_branch_list comp_id="GAL" entity_id="2" num="2"> <PDBx:hetero>n</PDBx:hetero> </PDBx:pdbx_entity_branch_list> <PDBx:pdbx_entity_branch_list comp_id="FUC" entity_id="2" num="3"> <PDBx:hetero>n</PDBx:hetero> </PDBx:pdbx_entity_branch_list> <PDBx:pdbx_entity_branch_list comp_id="FUC" entity_id="2" num="4"> <PDBx:hetero>n</PDBx:hetero> </PDBx:pdbx_entity_branch_list> </PDBx:pdbx_entity_branch_listCategory> 0 1 1 1 1 pdbx_entity_branch_listCategory This property indicates that datablock has a category holder pdbx_entity_branch_listCategory. pdbx_entity_branch_listCategory This property indicates that pdbx_entity_branch_listCategory. has a category pdbx_entity_branch_list. pdbx_entity_branch_listItem Abstract datatype property for pdbx_entity_branch_list items. reference_to_pdbx_entity_branch_list cross-reference to pdbx_entity_branch_list. referenced_by_pdbx_entity_branch_list cross-reference from pdbx_entity_branch_list. no n yes y A flag to indicate whether this monomer in the entity is heterogeneous in sequence. pdbx_entity_branch_list.comp_id This data item is a pointer to attribute id in category chem_comp in the CHEM_COMP category. pdbx_entity_branch_list.entity_id This data item is a pointer to attribute id in category entity in the ENTITY category. pdbx_entity_branch_list.num The value pair _pdbx_entity_branch_list.num and _pdbx_entity_branch_list.comp_id must uniquely identify a record in the PDBX_ENTITY_BRANCH_LIST list. 0 pdbx_entity_func_bind_mode Data items in the PDBX_ENTITY_FUNC_BIND_MODE category describe characteristics of protein oligonucleotide binding. 1 1 1 1 1 1 1 pdbx_entity_func_bind_modeCategory This property indicates that datablock has a category holder pdbx_entity_func_bind_modeCategory. pdbx_entity_func_bind_modeCategory This property indicates that pdbx_entity_func_bind_modeCategory. has a category pdbx_entity_func_bind_mode. pdbx_entity_func_bind_modeItem Abstract datatype property for pdbx_entity_func_bind_mode items. reference_to_pdbx_entity_func_bind_mode cross-reference to pdbx_entity_func_bind_mode. referenced_by_pdbx_entity_func_bind_mode cross-reference from pdbx_entity_func_bind_mode. DNA RNA This data item identifies the type of oligonucleotide to which the protein binds. enzyme regulatory structural other This data item describes the functional type of the protein oligonucleotide binding interaction. pdbx_entity_func_bind_mode.domain_id This data item is a pointer to attribute id in category pdbx_entity_poly_domain in the PDBX_ENTITY_POLY_DOMAIN category. pdbx_entity_func_bind_mode.entity_id This data item is a pointer to attribute id in category entity in the ENTITY category. pdbx_entity_func_bind_mode.id The value of attribute id in category pdbx_entity_func_bind_mode is a unique identifier for a binding mode within a domain within an entity. Note that this item need not be a number; it can be any unique identifier. 0 pdbx_entity_func_enzyme Data items in the PDBX_ENTITY_FUNC_ENZYME category describe characteristics of protein oligonucleotide binding in which the binding mode is enzymatic. 1 1 1 pdbx_entity_func_enzymeCategory This property indicates that datablock has a category holder pdbx_entity_func_enzymeCategory. pdbx_entity_func_enzymeCategory This property indicates that pdbx_entity_func_enzymeCategory. has a category pdbx_entity_func_enzyme. pdbx_entity_func_enzymeItem Abstract datatype property for pdbx_entity_func_enzyme items. reference_to_pdbx_entity_func_enzyme cross-reference to pdbx_entity_func_enzyme. referenced_by_pdbx_entity_func_enzyme cross-reference from pdbx_entity_func_enzyme. DNA Polymerase DNA Polymerase/Reverse Transcriptase RNA Polymerase DNA Nuclease/Endonuclease DNA Nuclease/Exonuclease RNA Nuclease/Endonuclease RNA Nuclease/Exonuclease Glycosylase Helicase Ligase Lyase MRNA Capping Kinase Methylase or Methyltransferase Phosphatase Recombinase/Integrase Recombinase/Resolvase Recombinase/Invertase Recombinase/Transposase Recombinase/Other DNA Repair Synthetase Thrombin TRNA Modifying Topoisomerase Other This data item describes the type of enzyme function. pdbx_entity_func_enzyme.bind_mode_id This data item is pointer to attribute id in category pdbx_entity_func_bind_mode in the PDBX_ENTITY_FUNC_BIND_MODE category. 0 pdbx_entity_func_other Data items in the PDBX_ENTITY_FUNC_OTHER category describe characteristics of protein oligonucleotide binding in which the binding mode is not classified. 1 1 1 pdbx_entity_func_otherCategory This property indicates that datablock has a category holder pdbx_entity_func_otherCategory. pdbx_entity_func_otherCategory This property indicates that pdbx_entity_func_otherCategory. has a category pdbx_entity_func_other. pdbx_entity_func_otherItem Abstract datatype property for pdbx_entity_func_other items. reference_to_pdbx_entity_func_other cross-reference to pdbx_entity_func_other. referenced_by_pdbx_entity_func_other cross-reference from pdbx_entity_func_other. Antibiotic Antibody Other This data item describes the type of structural function. pdbx_entity_func_other.bind_mode_id This data item is pointer to attribute id in category pdbx_entity_func_bind_mode in the PDBX_ENTITY_FUNC_BIND_MODE category. 0 pdbx_entity_func_regulatory Data items in the PDBX_ENTITY_FUNC_REGULATORY category describe characteristics of protein oligonucleotide binding in which the binding mode is regulatory. 1 1 1 pdbx_entity_func_regulatoryCategory This property indicates that datablock has a category holder pdbx_entity_func_regulatoryCategory. pdbx_entity_func_regulatoryCategory This property indicates that pdbx_entity_func_regulatoryCategory. has a category pdbx_entity_func_regulatory. pdbx_entity_func_regulatoryItem Abstract datatype property for pdbx_entity_func_regulatory items. reference_to_pdbx_entity_func_regulatory cross-reference to pdbx_entity_func_regulatory. referenced_by_pdbx_entity_func_regulatory cross-reference from pdbx_entity_func_regulatory. DNA Repair Activator DNA Repair Repressor Recombination Activator Recombination Repressor Replication Factor/Activator Replication Factor/Repressor Transcription Factor/Activator Transcription Factor/Activator and Repressor Transcription Factor/Coactivator Transcription Factor/Corepressor Transcription Factor/General Transcription Factor/Repressor Transcription Factor/Elongation Transcription Factor/Termination Translation Factor/Initiator Translation Factor/Elongation Translation Factor/Termination Spliceosomal Protein Other This data item describes the type of regulatory function. pdbx_entity_func_regulatory.bind_mode_id This data item is pointer to attribute id in category pdbx_entity_func_bind_mode in the PDBX_ENTITY_FUNC_BIND_MODE category. 0 pdbx_entity_func_structural Data items in the PDBX_ENTITY_FUNC_STRUCTURAL category describe characteristics of protein oligonucleotide binding in which the binding mode is structural. 1 1 1 pdbx_entity_func_structuralCategory This property indicates that datablock has a category holder pdbx_entity_func_structuralCategory. pdbx_entity_func_structuralCategory This property indicates that pdbx_entity_func_structuralCategory. has a category pdbx_entity_func_structural. pdbx_entity_func_structuralItem Abstract datatype property for pdbx_entity_func_structural items. reference_to_pdbx_entity_func_structural cross-reference to pdbx_entity_func_structural. referenced_by_pdbx_entity_func_structural cross-reference from pdbx_entity_func_structural. Chromosomal HMG Histone Telomere Binding Viral Coat Ribosomal Protein Ribonucleoprotein Signal Recognition Particle Other This data item describes the type of structural function. pdbx_entity_func_structural.bind_mode_id This data item is pointer to attribute id in category pdbx_entity_func_bind_mode in the PDBX_ENTITY_FUNC_BIND_MODE category. 0 pdbx_entity_instance_feature Data items in the pdbx_entity_instance_feature category records special features of selected entity instances. Example 1 - <PDBx:pdbx_entity_instance_featureCategory> <PDBx:pdbx_entity_instance_feature ordinal="1"> <PDBx:auth_asym_id>A</PDBx:auth_asym_id> <PDBx:auth_comp_id>R77</PDBx:auth_comp_id> <PDBx:auth_seq_num>47</PDBx:auth_seq_num> <PDBx:comp_id>Q20</PDBx:comp_id> <PDBx:feature_type>SUBJECT OF INVESTIGATION</PDBx:feature_type> </PDBx:pdbx_entity_instance_feature> </PDBx:pdbx_entity_instance_featureCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 pdbx_entity_instance_featureCategory This property indicates that datablock has a category holder pdbx_entity_instance_featureCategory. pdbx_entity_instance_featureCategory This property indicates that pdbx_entity_instance_featureCategory. has a category pdbx_entity_instance_feature. pdbx_entity_instance_featureItem Abstract datatype property for pdbx_entity_instance_feature items. reference_to_pdbx_entity_instance_feature cross-reference to pdbx_entity_instance_feature. referenced_by_pdbx_entity_instance_feature cross-reference from pdbx_entity_instance_feature. pdbx_entity_instance_feature.asym_id Instance identifier for this entity. A B pdbx_entity_instance_feature.auth_asym_id Author instance identifier (formerly PDB Chain ID) A B pdbx_entity_instance_feature.auth_comp_id The author provided chemical component identifier NAG ATP pdbx_entity_instance_feature.auth_seq_num Author provided residue number. 1 2 pdbx_entity_instance_feature.comp_id Chemical component identifier NAG ATP pdbx_entity_instance_feature.details Special structural details about this entity instance. SUBJECT OF INVESTIGATION NO FUNCTIONAL ROLE OTHER A feature type associated with entity instance. pdbx_entity_instance_feature.seq_num Position in the sequence. 1 2 pdbx_entity_instance_feature.ordinal An ordinal index for this category 1 2 0 pdbx_entity_name The PDBX_ENTITY_NAME records additional name information for each entity. Example 1 - <PDBx:pdbx_entity_nameCategory> <PDBx:pdbx_entity_name entity_id="1" name="PLASTOCYANIN" name_type="SWS-NAME"></PDBx:pdbx_entity_name> <PDBx:pdbx_entity_name entity_id="1" name="Electron transport" name_type="SWS-KEYWORD"></PDBx:pdbx_entity_name> </PDBx:pdbx_entity_nameCategory> 1 1 1 pdbx_entity_nameCategory This property indicates that datablock has a category holder pdbx_entity_nameCategory. pdbx_entity_nameCategory This property indicates that pdbx_entity_nameCategory. has a category pdbx_entity_name. pdbx_entity_nameItem Abstract datatype property for pdbx_entity_name items. reference_to_pdbx_entity_name cross-reference to pdbx_entity_name. referenced_by_pdbx_entity_name cross-reference from pdbx_entity_name. pdbx_entity_name.entity_id Pointer to attribute id in category entity. pdbx_entity_name.name Entity name. RCSB_NAME RCSB_SYNONYM SWS-NAME SWS-SYNONYM SWS-KEYWORD GB-NAME GB-SYNONYM GB-KEYWORD Entity name type. 0 pdbx_entity_name_instance Data items in the PDBX_ENTITY_NAME_INSTANCE category list names used to define entities with their associated database, entity, chain, and molecule identifiers. <PDBx:pdbx_entity_name_instanceCategory> <PDBx:pdbx_entity_name_instance entity_id="1" name="ALCOHOL DEHYDROGENASE" pdb_id="1B2L"> <PDBx:pdb_chain_id>A</PDBx:pdb_chain_id> <PDBx:pdb_mol_id>1</PDBx:pdb_mol_id> <PDBx:rcsb_id>RCSB000146</PDBx:rcsb_id> </PDBx:pdbx_entity_name_instance> </PDBx:pdbx_entity_name_instanceCategory> 1 1 1 1 1 1 1 1 1 pdbx_entity_name_instanceCategory This property indicates that datablock has a category holder pdbx_entity_name_instanceCategory. pdbx_entity_name_instanceCategory This property indicates that pdbx_entity_name_instanceCategory. has a category pdbx_entity_name_instance. pdbx_entity_name_instanceItem Abstract datatype property for pdbx_entity_name_instance items. reference_to_pdbx_entity_name_instance cross-reference to pdbx_entity_name_instance. referenced_by_pdbx_entity_name_instance cross-reference from pdbx_entity_name_instance. pdbx_entity_name_instance.pdb_chain_id This data item holds the PDB chain id of this entity within the entry. pdbx_entity_name_instance.pdb_mol_id This data item holds the PDB molecule id of this entity within the entry. pdbx_entity_name_instance.rcsb_id This data item holds a RCSB ID code. pdbx_entity_name_instance.entity_id This data item holds the entity_id of this entity within the entry. pdbx_entity_name_instance.name This data item holds an entity name. pdbx_entity_name_instance.pdb_id This data item holds a PDB ID code 0 pdbx_entity_name_taxonomy Data items in the PDBX_ENTITY_NAME_TAXONOMY category define the names and synonyms of the entity name taxonomy. <PDBx:pdbx_entity_name_taxonomyCategory> <PDBx:pdbx_entity_name_taxonomy id="alcohol dehydrogenase" name="alcohol dehydrogenase"> <PDBx:name_type>STANDARD</PDBx:name_type> </PDBx:pdbx_entity_name_taxonomy> <PDBx:pdbx_entity_name_taxonomy id="alcohol dehydrogenase" name="adhg"> <PDBx:name_type>SYNONYM</PDBx:name_type> </PDBx:pdbx_entity_name_taxonomy> <PDBx:pdbx_entity_name_taxonomy id="alcohol dehydrogenase" name="steroid active alcohol dehydrogenase"> <PDBx:name_type>SUBCLASS</PDBx:name_type> </PDBx:pdbx_entity_name_taxonomy> <PDBx:pdbx_entity_name_taxonomy id="alcohol dehydrogenase" name="$ALCOHOL DEHYDROGENASE$"> <PDBx:name_type>DEPRECATED</PDBx:name_type> </PDBx:pdbx_entity_name_taxonomy> </PDBx:pdbx_entity_name_taxonomyCategory> 1 1 1 1 pdbx_entity_name_taxonomyCategory This property indicates that datablock has a category holder pdbx_entity_name_taxonomyCategory. pdbx_entity_name_taxonomyCategory This property indicates that pdbx_entity_name_taxonomyCategory. has a category pdbx_entity_name_taxonomy. pdbx_entity_name_taxonomyItem Abstract datatype property for pdbx_entity_name_taxonomy items. reference_to_pdbx_entity_name_taxonomy cross-reference to pdbx_entity_name_taxonomy. referenced_by_pdbx_entity_name_taxonomy cross-reference from pdbx_entity_name_taxonomy. STANDARD SYNONYM SUBCLASS DEPRECATED This data item classifies the entity name within a taxonomic node. pdbx_entity_name_taxonomy.id This data item holds an node identifier in the entity name taxonomy tree. pdbx_entity_name_taxonomy.name This data item holds an entity name or synonym. 0 pdbx_entity_name_taxonomy_tree Data items in the PDBX_ENTITY_NAME_TAXONOMY_TREE category define the tree structure of the entity name taxonomy. <PDBx:pdbx_entity_name_taxonomy_treeCategory> <PDBx:pdbx_entity_name_taxonomy_tree id="Oxidoreductases" parent_id="-"></PDBx:pdbx_entity_name_taxonomy_tree> <PDBx:pdbx_entity_name_taxonomy_tree id="alcohol dehydrogenase" parent_id="Oxidoreductases"></PDBx:pdbx_entity_name_taxonomy_tree> <PDBx:pdbx_entity_name_taxonomy_tree id="alcohol dehydrogenase (NADP)" parent_id="Oxidoreductases"></PDBx:pdbx_entity_name_taxonomy_tree> <PDBx:pdbx_entity_name_taxonomy_tree id="homoserine dehydrogenase" parent_id="Oxidoreductases"></PDBx:pdbx_entity_name_taxonomy_tree> <PDBx:pdbx_entity_name_taxonomy_tree id="Transferases" parent_id="-"></PDBx:pdbx_entity_name_taxonomy_tree> <PDBx:pdbx_entity_name_taxonomy_tree id="nicotinamide N-methyltransferase" parent_id="Transferases"></PDBx:pdbx_entity_name_taxonomy_tree> <PDBx:pdbx_entity_name_taxonomy_tree id="glycine N-methyltransferase" parent_id="Transferases"></PDBx:pdbx_entity_name_taxonomy_tree> </PDBx:pdbx_entity_name_taxonomy_treeCategory> 1 1 pdbx_entity_name_taxonomy_treeCategory This property indicates that datablock has a category holder pdbx_entity_name_taxonomy_treeCategory. pdbx_entity_name_taxonomy_treeCategory This property indicates that pdbx_entity_name_taxonomy_treeCategory. has a category pdbx_entity_name_taxonomy_tree. pdbx_entity_name_taxonomy_treeItem Abstract datatype property for pdbx_entity_name_taxonomy_tree items. reference_to_pdbx_entity_name_taxonomy_tree cross-reference to pdbx_entity_name_taxonomy_tree. referenced_by_pdbx_entity_name_taxonomy_tree cross-reference from pdbx_entity_name_taxonomy_tree. pdbx_entity_name_taxonomy_tree.id This data item identifies a node in the entity name taxonomy. pdbx_entity_name_taxonomy_tree.parent_id This data item identifies the nearest parent node in the entity name taxonomy. 0 pdbx_entity_nonpoly The PDBX_ENTITY_NONPOLY category provides a mapping between entity and the nonpolymer component Example 1 - based on PDB entry 3LTQ <PDBx:pdbx_entity_nonpolyCategory> <PDBx:pdbx_entity_nonpoly entity_id="2"> <PDBx:comp_id>TB</PDBx:comp_id> <PDBx:name>TERBIUM(III) ION</PDBx:name> </PDBx:pdbx_entity_nonpoly> <PDBx:pdbx_entity_nonpoly entity_id="3"> <PDBx:comp_id>ACT</PDBx:comp_id> <PDBx:name>ACETATE ION</PDBx:name> </PDBx:pdbx_entity_nonpoly> <PDBx:pdbx_entity_nonpoly entity_id="4"> <PDBx:comp_id>SO4</PDBx:comp_id> <PDBx:name>SULFATE ION</PDBx:name> </PDBx:pdbx_entity_nonpoly> <PDBx:pdbx_entity_nonpoly entity_id="5"> <PDBx:comp_id>HOH</PDBx:comp_id> <PDBx:name>water</PDBx:name> </PDBx:pdbx_entity_nonpoly> </PDBx:pdbx_entity_nonpolyCategory> 0 1 0 1 1 pdbx_entity_nonpolyCategory This property indicates that datablock has a category holder pdbx_entity_nonpolyCategory. pdbx_entity_nonpolyCategory This property indicates that pdbx_entity_nonpolyCategory. has a category pdbx_entity_nonpoly. pdbx_entity_nonpolyItem Abstract datatype property for pdbx_entity_nonpoly items. reference_to_pdbx_entity_nonpoly cross-reference to pdbx_entity_nonpoly. referenced_by_pdbx_entity_nonpoly cross-reference from pdbx_entity_nonpoly. pdbx_entity_nonpoly.comp_id This data item is a pointer to attribute id in category chem_comp in the CHEM_COMP category. pdbx_entity_nonpoly.name A name for the non-polymer entity pdbx_entity_nonpoly.entity_id This data item is a pointer to attribute id in category entity in the ENTITY category. 0 pdbx_entity_poly_comp_link_list Data items in the PDBX_ENTITY_POLY_COMP_LINK_LIST category enumerate the linkages between components within the polymer entity. Example 1 - <PDBx:pdbx_entity_poly_comp_link_listCategory> <PDBx:pdbx_entity_poly_comp_link_list link_id="1"> <PDBx:atom_id_1 xsi:nil="true" /> <PDBx:atom_id_2 xsi:nil="true" /> <PDBx:atom_stereo_config_1 xsi:nil="true" /> <PDBx:atom_stereo_config_2 xsi:nil="true" /> <PDBx:comp_id_1 xsi:nil="true" /> <PDBx:comp_id_2 xsi:nil="true" /> <PDBx:entity_comp_num_1>1</PDBx:entity_comp_num_1> <PDBx:entity_comp_num_2>2</PDBx:entity_comp_num_2> <PDBx:entity_id>1</PDBx:entity_id> <PDBx:leaving_atom_id_1 xsi:nil="true" /> <PDBx:leaving_atom_id_2 xsi:nil="true" /> <PDBx:value_order>sing</PDBx:value_order> </PDBx:pdbx_entity_poly_comp_link_list> </PDBx:pdbx_entity_poly_comp_link_listCategory> 1 1 1 1 0 1 0 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 pdbx_entity_poly_comp_link_listCategory This property indicates that datablock has a category holder pdbx_entity_poly_comp_link_listCategory. pdbx_entity_poly_comp_link_listCategory This property indicates that pdbx_entity_poly_comp_link_listCategory. has a category pdbx_entity_poly_comp_link_list. pdbx_entity_poly_comp_link_listItem Abstract datatype property for pdbx_entity_poly_comp_link_list items. reference_to_pdbx_entity_poly_comp_link_list cross-reference to pdbx_entity_poly_comp_link_list. referenced_by_pdbx_entity_poly_comp_link_list cross-reference from pdbx_entity_poly_comp_link_list. pdbx_entity_poly_comp_link_list.atom_id_1 The atom identifier/name for the first atom making the linkage. pdbx_entity_poly_comp_link_list.atom_id_2 The atom identifier/name for the second atom making the linkage. R S N The chiral configuration of the first atom making the linkage. R S N The chiral configuration of the second atom making the linkage. pdbx_entity_poly_comp_link_list.comp_id_1 The component identifier for the first component making the linkage. This data item is a pointer to attribute mon_id in category entity_poly_seq in the ENTITY_POLY_SEQ category. pdbx_entity_poly_comp_link_list.comp_id_2 The component identifier for the second component making the linkage. This data item is a pointer to attribute mon_id in category entity_poly_seq in the ENTITY_POLY_SEQ category. pdbx_entity_poly_comp_link_list.details A description of special aspects of this linkage. pdbx_entity_poly_comp_link_list.entity_comp_num_1 The component number for the first component making the linkage. This data item is a pointer to attribute num in category entity_poly_seq in the ENTITY_POLY_SEQ category. pdbx_entity_poly_comp_link_list.entity_comp_num_2 The component number for the second component making the linkage. This data item is a pointer to attribute num in category entity_poly_seq in the ENTITY_POLY_SEQ category. pdbx_entity_poly_comp_link_list.entity_id The entity id for this branched entity. This data item is a pointer to attribute entity_id in category entity_poly_seq in the ENTITY_POLY_SEQ category. pdbx_entity_poly_comp_link_list.leaving_atom_id_1 The leaving atom identifier/name bonded to the first atom making the linkage. pdbx_entity_poly_comp_link_list.leaving_atom_id_2 The leaving atom identifier/name bonded to the second atom making the linkage. sing doub trip quad arom poly delo pi The bond order target for the chemical linkage. pdbx_entity_poly_comp_link_list.link_id The value of attribute link_id in category pdbx_entity_poly_comp_link_list uniquely identifies linkages within the branched entity. 0 pdbx_entity_poly_domain Data items in the PDBX_ENTITY_POLY_DOMAIN category specify domains of monomers within a polymer. 1 1 1 1 1 1 1 1 1 1 pdbx_entity_poly_domainCategory This property indicates that datablock has a category holder pdbx_entity_poly_domainCategory. pdbx_entity_poly_domainCategory This property indicates that pdbx_entity_poly_domainCategory. has a category pdbx_entity_poly_domain. pdbx_entity_poly_domainItem Abstract datatype property for pdbx_entity_poly_domain items. reference_to_pdbx_entity_poly_domain cross-reference to pdbx_entity_poly_domain. referenced_by_pdbx_entity_poly_domain cross-reference from pdbx_entity_poly_domain. pdbx_entity_poly_domain.begin_mon_id The value of attribute begin_mon_id in category pdbx_entity_poly_domain identifies the monomer at the beginning of the domain. This must correspond to a record in the ENTITY_POLY_SEQ list. pdbx_entity_poly_domain.begin_seq_num The value of attribute begin_seq_num in category pdbx_entity_poly_domain identifies the sequence position of the beginning of the domain. This must correspond to a record in the ENTITY_POLY_SEQ list. pdbx_entity_poly_domain.end_mon_id The value of attribute begin_mon_id in category pdbx_entity_poly_domain identifies the monomer at the end of the domain. This must correspond to a record in the ENTITY_POLY_SEQ list. pdbx_entity_poly_domain.end_seq_num The value of attribute begin_seq_num in category pdbx_entity_poly_domain identifies the sequence position of the end of the domain. This must correspond to a record in the ENTITY_POLY_SEQ list. pdbx_entity_poly_domain.entity_id This data item is a pointer to attribute id in category entity in the ENTITY category. pdbx_entity_poly_domain.id The value of attribute id in category pdbx_entity_poly_domain must uniquely identify a domain within an entity. Note that this item need not be a number; it can be any unique identifier. 0 pdbx_entity_poly_na_nonstandard Data items in the PDBX_ENTITY_POLY_NA_NONSTANDARD category describe the nonstandard features of the nucleic acid polymer entities. 1 1 pdbx_entity_poly_na_nonstandardCategory This property indicates that datablock has a category holder pdbx_entity_poly_na_nonstandardCategory. pdbx_entity_poly_na_nonstandardCategory This property indicates that pdbx_entity_poly_na_nonstandardCategory. has a category pdbx_entity_poly_na_nonstandard. pdbx_entity_poly_na_nonstandardItem Abstract datatype property for pdbx_entity_poly_na_nonstandard items. reference_to_pdbx_entity_poly_na_nonstandard cross-reference to pdbx_entity_poly_na_nonstandard. referenced_by_pdbx_entity_poly_na_nonstandard cross-reference from pdbx_entity_poly_na_nonstandard. pdbx_entity_poly_na_nonstandard.entity_id This data item is a pointer to attribute id in category entity in the ENTITY category. base modification sugar modification phosphate modification cyclic nucleotide 2'-5'-phosphodiester linkage This data item describes the nonstandard feature of the nucleic acid polymer entity. 0 pdbx_entity_poly_na_type Data items in the PDBX_ENTITY_POLY_NA_TYPE category describe type of nucleic acid polymer entities. 1 1 pdbx_entity_poly_na_typeCategory This property indicates that datablock has a category holder pdbx_entity_poly_na_typeCategory. pdbx_entity_poly_na_typeCategory This property indicates that pdbx_entity_poly_na_typeCategory. has a category pdbx_entity_poly_na_type. pdbx_entity_poly_na_typeItem Abstract datatype property for pdbx_entity_poly_na_type items. reference_to_pdbx_entity_poly_na_type cross-reference to pdbx_entity_poly_na_type. referenced_by_pdbx_entity_poly_na_type cross-reference from pdbx_entity_poly_na_type. pdbx_entity_poly_na_type.entity_id This data item is a pointer to attribute id in category entity in the ENTITY category. DNA RNA DNA/RNA hybrid Peptide NA t-RNA Ribosomal RNA Ribozyme Aptamer Oligonucleotide fragment This data item describes the nucleic acid type. 0 pdbx_entity_poly_protein_class Data items in the PDBX_ENTITY_POLY_PROTEIN_CLASS category provides a top-level protein classification. 1 1 pdbx_entity_poly_protein_classCategory This property indicates that datablock has a category holder pdbx_entity_poly_protein_classCategory. pdbx_entity_poly_protein_classCategory This property indicates that pdbx_entity_poly_protein_classCategory. has a category pdbx_entity_poly_protein_class. pdbx_entity_poly_protein_classItem Abstract datatype property for pdbx_entity_poly_protein_class items. reference_to_pdbx_entity_poly_protein_class cross-reference to pdbx_entity_poly_protein_class. referenced_by_pdbx_entity_poly_protein_class cross-reference from pdbx_entity_poly_protein_class. enzyme regulatory structural other This data item provides a top-level classification of the polymer protein entity. pdbx_entity_poly_protein_class.entity_id This data item is a pointer to attribute id in category entity in the ENTITY category. 0 pdbx_entity_prod_protocol This category contains descriptive protocols for the production of this entity. 1 1 1 1 1 pdbx_entity_prod_protocolCategory This property indicates that datablock has a category holder pdbx_entity_prod_protocolCategory. pdbx_entity_prod_protocolCategory This property indicates that pdbx_entity_prod_protocolCategory. has a category pdbx_entity_prod_protocol. pdbx_entity_prod_protocolItem Abstract datatype property for pdbx_entity_prod_protocol items. reference_to_pdbx_entity_prod_protocol cross-reference to pdbx_entity_prod_protocol. referenced_by_pdbx_entity_prod_protocol cross-reference from pdbx_entity_prod_protocol. pdbx_entity_prod_protocol.protocol The protocol description associated with the protocol_type employed in the production of this entity. pdbx_entity_prod_protocol.entity_id The value of attribute entity_id in category pdbx_entity_prod_protocol uniquely identifies each protein contained in the project target protein complex whose structure is to be determined. This data item is a pointer to attribute id in category entity in the ENTITY category. pdbx_entity_prod_protocol.entry_id The value of attribute entry_id in category pdbx_entity_prod_protocol uniquely identifies a sample consisting of one or more proteins whose structure is to be determined. This is a pointer to attribute id in category entry. selection PCR cloning expression growth purification NMR other The one of a set of protocol types associated with the production of this entity. 0 pdbx_entity_remapping When producing a biological assembly model file, data items in the pdbx_entity_remapping provide a mapping from the entity in original model file to this data file. Example 1 - 6vjo <PDBx:pdbx_entity_remappingCategory> <PDBx:pdbx_entity_remapping entity_id="1"> <PDBx:orig_entity_id>1</PDBx:orig_entity_id> </PDBx:pdbx_entity_remapping> <PDBx:pdbx_entity_remapping entity_id="2"> <PDBx:orig_entity_id>2</PDBx:orig_entity_id> </PDBx:pdbx_entity_remapping> <PDBx:pdbx_entity_remapping entity_id="3"> <PDBx:orig_entity_id>3</PDBx:orig_entity_id> </PDBx:pdbx_entity_remapping> </PDBx:pdbx_entity_remappingCategory> 1 1 1 pdbx_entity_remappingCategory This property indicates that datablock has a category holder pdbx_entity_remappingCategory. pdbx_entity_remappingCategory This property indicates that pdbx_entity_remappingCategory. has a category pdbx_entity_remapping. pdbx_entity_remappingItem Abstract datatype property for pdbx_entity_remapping items. reference_to_pdbx_entity_remapping cross-reference to pdbx_entity_remapping. referenced_by_pdbx_entity_remapping cross-reference from pdbx_entity_remapping. pdbx_entity_remapping.orig_entity_id Uniquely identifies an attribute id in category entity in the original model data block. pdbx_entity_remapping.entity_id Uniquely identifies an attribute id in category entity in this data block. 0 pdbx_entity_src_gen_character This category contains details of protein characterisation. It refers to the characteristion of the product of a specific step. 0 1 0 1 1 1 1 1 0 1 1 1 1 pdbx_entity_src_gen_characterCategory This property indicates that datablock has a category holder pdbx_entity_src_gen_characterCategory. pdbx_entity_src_gen_characterCategory This property indicates that pdbx_entity_src_gen_characterCategory. has a category pdbx_entity_src_gen_character. pdbx_entity_src_gen_characterItem Abstract datatype property for pdbx_entity_src_gen_character items. reference_to_pdbx_entity_src_gen_character cross-reference to pdbx_entity_src_gen_character. referenced_by_pdbx_entity_src_gen_character cross-reference from pdbx_entity_src_gen_character. pdbx_entity_src_gen_character.date The date of characterisation step. 2003-12-25 2003-12-25:09:00 pdbx_entity_src_gen_character.details Any details associated with this method of protein characterisation. pdbx_entity_src_gen_character.method The method used for protein characterisation. Dynamic light scattering Mass spectrometry pdbx_entity_src_gen_character.result The result from this method of protein characterisation. pdbx_entity_src_gen_character.robot_id This data item is a pointer to pdbx_robot_system.id in the PDBX_ROBOT_SYSTEM category. pdbx_entity_src_gen_character.entity_id The value of attribute entity_id in category pdbx_entity_src_gen_character uniquely identifies each protein contained in the project target complex proteins whose structure is to be determined. This data item is a pointer to attribute id in category entity in the ENTITY category. This item may be a site dependent bar code. pdbx_entity_src_gen_character.entry_id The value of attribute entry_id in category pdbx_entity_src_gen_character uniquely identifies a sample consisting of one or more proteins whose structure is to be determined. This is a pointer to attribute id in category entry. This item may be a site dependent bar code. pdbx_entity_src_gen_character.step_id This item is the unique identifier for the step whose product has been characterised. 0 pdbx_entity_src_gen_chrom This category contains details for the chromatographic steps used in the purification of the protein. 1 1 1 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 1 1 0 1 0 1 0 1 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 pdbx_entity_src_gen_chromCategory This property indicates that datablock has a category holder pdbx_entity_src_gen_chromCategory. pdbx_entity_src_gen_chromCategory This property indicates that pdbx_entity_src_gen_chromCategory. has a category pdbx_entity_src_gen_chrom. pdbx_entity_src_gen_chromItem Abstract datatype property for pdbx_entity_src_gen_chrom items. reference_to_pdbx_entity_src_gen_chrom cross-reference to pdbx_entity_src_gen_chrom. referenced_by_pdbx_entity_src_gen_chrom cross-reference from pdbx_entity_src_gen_chrom. pdbx_entity_src_gen_chrom.column_temperature The temperature in degrees celsius at which this column was run. pdbx_entity_src_gen_chrom.column_type The type of column used in this step. pdbx_entity_src_gen_chrom.column_volume The volume of the column used in this step. pdbx_entity_src_gen_chrom.date The date of production step. 2003-12-25 2003-12-25:09:00 pdbx_entity_src_gen_chrom.elution_buffer_id This item is a pointer to pdbx_buffer.id in the PDBX_BUFFER category. The referenced buffer is that with which the protein was eluted. pdbx_entity_src_gen_chrom.elution_protocol Details of the elution protocol. pdbx_entity_src_gen_chrom.end_construct_id This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT category. The referenced sequence is expected to be the amino acid sequence of the expressed product after the chromatography step. pdbx_entity_src_gen_chrom.equilibration_buffer_id This item is a pointer to pdbx_buffer.id in the PDBX_BUFFER category. The referenced buffer is that in which the column was equilibrated. pdbx_entity_src_gen_chrom.flow_rate The rate at which the equilibration buffer flowed through the column. pdbx_entity_src_gen_chrom.next_step_id This item unique identifier for the next production step. This allows a workflow to have multiple entry points leading to a single product. pdbx_entity_src_gen_chrom.post_treatment Details of any post-chromatographic treatment of the protein sample. pdbx_entity_src_gen_chrom.robot_id This data item is a pointer to pdbx_robot_system.id in the PDBX_ROBOT_SYSTEM category. pdbx_entity_src_gen_chrom.sample_conc_method The method used to determine the concentration of the protein solution put onto the column. pdbx_entity_src_gen_chrom.sample_concentration The concentration of the protein solution put onto the column. pdbx_entity_src_gen_chrom.sample_prep_details Details of the sample preparation prior to running the column. pdbx_entity_src_gen_chrom.sample_volume The volume of protein solution run on the column. pdbx_entity_src_gen_chrom.volume_pooled_fractions The total volume of all the fractions pooled to give the purified protein solution. pdbx_entity_src_gen_chrom.yield_method The method used to determine the yield pdbx_entity_src_gen_chrom.yield_pooled_fractions The yield in milligrams of protein recovered in the pooled fractions. pdbx_entity_src_gen_chrom.entity_id The value of attribute entity_id in category pdbx_entity_src_gen_chrom uniquely identifies each protein contained in the project target complex proteins whose structure is to be determined. This data item is a pointer to attribute id in category entity in the ENTITY category. This item may be a site dependent bar code. pdbx_entity_src_gen_chrom.entry_id The value of attribute entry_id in category pdbx_entity_src_gen_chrom uniquely identifies a sample consisting of one or more proteins whose structure is to be determined. This is a pointer to attribute id in category entry. This item may be a site dependent bar code. pdbx_entity_src_gen_chrom.step_id This item is the unique identifier for this chromatography step. 0 pdbx_entity_src_gen_clone This category contains details for the cloning steps used in the overall protein production process. Each row in PDBX_ENTITY_SRC_GEN_CLONE should have an equivalent row in either PDBX_ENTITY_SRC_GEN_CLONE_LIGATION or PDBX_ENTITY_SRC_GEN_CLONE_RECOMBINATION. If only summary information is provided data in the later two categories may be omitted. 0 1 0 1 1 1 0 1 1 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 pdbx_entity_src_gen_cloneCategory This property indicates that datablock has a category holder pdbx_entity_src_gen_cloneCategory. pdbx_entity_src_gen_cloneCategory This property indicates that pdbx_entity_src_gen_cloneCategory. has a category pdbx_entity_src_gen_clone. pdbx_entity_src_gen_cloneItem Abstract datatype property for pdbx_entity_src_gen_clone items. reference_to_pdbx_entity_src_gen_clone cross-reference to pdbx_entity_src_gen_clone. referenced_by_pdbx_entity_src_gen_clone cross-reference from pdbx_entity_src_gen_clone. pdbx_entity_src_gen_clone.date The date of this production step. 2003-12-25 2003-12-25:09:00 pdbx_entity_src_gen_clone.end_construct_id This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT category. The referenced nucleic acid sequence is that of the cloned product. L R The method used to insert the gene into the vector. For 'Ligation', an PDBX_ENTITY_SRC_GEN_CLONE_LIGATION entry with matching .step_id is expected. For 'Recombination', an PDBX_ENTITY_SRC_GEN_CLONE_RECOMBINATION entry with matching .step_id is expected. A F The type of marker included to allow selection of transformed cells pdbx_entity_src_gen_clone.next_step_id This item unique identifier for the next production step. This allows a workflow to have multiple entry points leading to a single product. pdbx_entity_src_gen_clone.purification_details Details of any purification of the product. pdbx_entity_src_gen_clone.robot_id This data item is a pointer to pdbx_robot_system.id in the PDBX_ROBOT_SYSTEM category. pdbx_entity_src_gen_clone.summary Summary of ligation or recombionation cloning used, the associated verification method and any purification of the product. H E C The method used to transform the expression cell line with the vector pdbx_entity_src_gen_clone.vector_details Details of any modifications made to the named vector. pdbx_entity_src_gen_clone.vector_name The name of the vector used in this cloning step. P R D The method used to verify that the incorporated gene is correct pdbx_entity_src_gen_clone.entity_id The value of attribute entity_id in category pdbx_entity_src_gen_clone uniquely identifies each protein contained in the project target protein complex whose structure is to be determined. This data item is a pointer to attribute id in category entity in the ENTITY category. This item may be a site dependent bar code. pdbx_entity_src_gen_clone.entry_id The value of attribute entry_id in category pdbx_entity_src_gen_clone uniquely identifies a sample consisting of one or more proteins whose structure is to be determined. This is a pointer to attribute id in category entry. This item may be a site dependent bar code. pdbx_entity_src_gen_clone.step_id This item is the unique identifier for this cloning step. 0 pdbx_entity_src_gen_clone_ligation This category contains details for the ligation-based cloning steps used in the overall protein production process. attribute clone_step_id in category pdbx_entity_src_gen_clone_ligation in this category must point at a defined attribute step_id in category pdbx_entity_src_gen_clone. The details in PDBX_ENTITY_SRC_GEN_CLONE_LIGATION extend the details in PDBX_ENTITY_SRC_GEN_CLONE to cover ligation dependent cloning steps. 1 1 0 1 1 1 1 1 1 1 1 1 1 pdbx_entity_src_gen_clone_ligationCategory This property indicates that datablock has a category holder pdbx_entity_src_gen_clone_ligationCategory. pdbx_entity_src_gen_clone_ligationCategory This property indicates that pdbx_entity_src_gen_clone_ligationCategory. has a category pdbx_entity_src_gen_clone_ligation. pdbx_entity_src_gen_clone_ligationItem Abstract datatype property for pdbx_entity_src_gen_clone_ligation items. reference_to_pdbx_entity_src_gen_clone_ligation cross-reference to pdbx_entity_src_gen_clone_ligation. referenced_by_pdbx_entity_src_gen_clone_ligation cross-reference from pdbx_entity_src_gen_clone_ligation. pdbx_entity_src_gen_clone_ligation.cleavage_enzymes The names of the enzymes used to cleave the vector. In addition an enzyme used to blunt the cut ends, etc., should be named here. pdbx_entity_src_gen_clone_ligation.details Any details to be associated with this ligation step, e.g. the protocol. pdbx_entity_src_gen_clone_ligation.ligation_enzymes The names of the enzymes used to ligate the gene into the cleaved vector. pdbx_entity_src_gen_clone_ligation.temperature The temperature at which the ligation experiment was performed, in degrees celsius. pdbx_entity_src_gen_clone_ligation.time The duration of the ligation reaction in minutes. pdbx_entity_src_gen_clone_ligation.entity_id This item is a pointer to attribute entity_id in category pdbx_entity_src_gen_clone in the PDBX_ENTITY_SRC_GEN_CLONE category. pdbx_entity_src_gen_clone_ligation.entry_id This item is a pointer to attribute entry_id in category pdbx_entity_src_gen_clone in the PDBX_ENTITY_SRC_GEN_CLONE category. pdbx_entity_src_gen_clone_ligation.step_id This item is a pointer to attribute step_id in category pdbx_entity_src_gen_clone in the PDBX_ENTITY_SRC_GEN_CLONE category. 0 pdbx_entity_src_gen_clone_recombination This category contains details for the recombination-based cloning steps used in the overall protein production process. It is assumed that these reactions will use commercially available kits. attribute clone_step_id in category pdbx_entity_src_gen_clone_recombination in this category must point at a defined attribute step_id in category pdbx_entity_src_gen_clone. The details in PDBX_ENTITY_SRC_GEN_CLONE_RECOMBINATION extend the details in PDBX_ENTITY_SRC_GEN_CLONE to cover recombination dependent cloning steps. 0 1 1 1 1 1 1 1 1 pdbx_entity_src_gen_clone_recombinationCategory This property indicates that datablock has a category holder pdbx_entity_src_gen_clone_recombinationCategory. pdbx_entity_src_gen_clone_recombinationCategory This property indicates that pdbx_entity_src_gen_clone_recombinationCategory. has a category pdbx_entity_src_gen_clone_recombination. pdbx_entity_src_gen_clone_recombinationItem Abstract datatype property for pdbx_entity_src_gen_clone_recombination items. reference_to_pdbx_entity_src_gen_clone_recombination cross-reference to pdbx_entity_src_gen_clone_recombination. referenced_by_pdbx_entity_src_gen_clone_recombination cross-reference from pdbx_entity_src_gen_clone_recombination. pdbx_entity_src_gen_clone_recombination.details Any details to be associated with this recombination step, e.g. the protocol or differences from the manufacturer's specified protocol. B L T C I The names of the enzymes used for this recombination step. G I N The name of the recombination system. pdbx_entity_src_gen_clone_recombination.entity_id This item is a pointer to attribute entity_id in category pdbx_entity_src_gen_clone in the PDBX_ENTITY_SRC_GEN_CLONE category. pdbx_entity_src_gen_clone_recombination.entry_id This item is a pointer to attribute entry_id in category pdbx_entity_src_gen_clone in the PDBX_ENTITY_SRC_GEN_CLONE category. pdbx_entity_src_gen_clone_recombination.step_id This item is a pointer to attribute step_id in category pdbx_entity_src_gen_clone in the PDBX_ENTITY_SRC_GEN_CLONE category. 0 pdbx_entity_src_gen_depositor_info Data items in the PDBX_ENTITY_SRC_GEN_DEPOSITOR_INFO category record details of the source from which the entity was obtained in cases where the source was genetically manipulated. The following are treated separately: items pertaining to the tissue from which the gene was obtained, items pertaining to the host organism for gene expression and items pertaining to the actual producing organism (plasmid). Example - Fusion protein case- 3L2J Fusion protein of maltose-binding periplasmic protein and parathyroid hormone/parathyroid hormone-related peptide receptor. <PDBx:pdbx_entity_src_gen_depositor_infoCategory> <PDBx:pdbx_entity_src_gen_depositor_info src_id="1"> <PDBx:beg_seq_num>1</PDBx:beg_seq_num> <PDBx:end_seq_num>364</PDBx:end_seq_num> <PDBx:entity_id>1</PDBx:entity_id> <PDBx:gene_src_gene>b4034, JW3994</PDBx:gene_src_gene> <PDBx:gene_src_ncbi_taxonomy_id>83333</PDBx:gene_src_ncbi_taxonomy_id> <PDBx:gene_src_scientific_name>Escherichia coli</PDBx:gene_src_scientific_name> <PDBx:host_org_ncbi_taxonomy_id>562</PDBx:host_org_ncbi_taxonomy_id> <PDBx:host_org_scientific_name>Escherichia coli</PDBx:host_org_scientific_name> <PDBx:host_org_vector_type>plasmid</PDBx:host_org_vector_type> <PDBx:plasmid_name>pGEX6p-2RBS</PDBx:plasmid_name> </PDBx:pdbx_entity_src_gen_depositor_info> <PDBx:pdbx_entity_src_gen_depositor_info src_id="2"> <PDBx:beg_seq_num>365</PDBx:beg_seq_num> <PDBx:end_seq_num>370</PDBx:end_seq_num> <PDBx:entity_id>1</PDBx:entity_id> <PDBx:gene_src_ncbi_taxonomy_id>32630</PDBx:gene_src_ncbi_taxonomy_id> <PDBx:gene_src_scientific_name>synthetic construct</PDBx:gene_src_scientific_name> <PDBx:host_org_ncbi_taxonomy_id>562</PDBx:host_org_ncbi_taxonomy_id> <PDBx:host_org_scientific_name>Escherichia coli</PDBx:host_org_scientific_name> <PDBx:host_org_vector_type>plasmid</PDBx:host_org_vector_type> <PDBx:plasmid_name>pGEX6p-2RBS</PDBx:plasmid_name> </PDBx:pdbx_entity_src_gen_depositor_info> <PDBx:pdbx_entity_src_gen_depositor_info src_id="3"> <PDBx:beg_seq_num>371</PDBx:beg_seq_num> <PDBx:end_seq_num>529</PDBx:end_seq_num> <PDBx:entity_id>1</PDBx:entity_id> <PDBx:gene_src_gene>malE, PTHR1</PDBx:gene_src_gene> <PDBx:gene_src_ncbi_taxonomy_id>9606</PDBx:gene_src_ncbi_taxonomy_id> <PDBx:gene_src_scientific_name>Homo sapiens</PDBx:gene_src_scientific_name> <PDBx:host_org_ncbi_taxonomy_id>562</PDBx:host_org_ncbi_taxonomy_id> <PDBx:host_org_scientific_name>Escherichia coli</PDBx:host_org_scientific_name> <PDBx:host_org_vector_type>plasmid</PDBx:host_org_vector_type> <PDBx:plasmid_name>pGEX6p-2RBS</PDBx:plasmid_name> </PDBx:pdbx_entity_src_gen_depositor_info> <PDBx:pdbx_entity_src_gen_depositor_info src_id="4"> <PDBx:beg_seq_num>530</PDBx:beg_seq_num> <PDBx:end_seq_num>535</PDBx:end_seq_num> <PDBx:entity_id>1</PDBx:entity_id> <PDBx:gene_src_ncbi_taxonomy_id>32630</PDBx:gene_src_ncbi_taxonomy_id> <PDBx:gene_src_scientific_name>synthetic construct</PDBx:gene_src_scientific_name> <PDBx:host_org_ncbi_taxonomy_id>562</PDBx:host_org_ncbi_taxonomy_id> <PDBx:host_org_scientific_name>Escherichia coli</PDBx:host_org_scientific_name> <PDBx:host_org_vector_type>plasmid</PDBx:host_org_vector_type> <PDBx:plasmid_name>pGEX6p-2RBS</PDBx:plasmid_name> </PDBx:pdbx_entity_src_gen_depositor_info> </PDBx:pdbx_entity_src_gen_depositor_infoCategory> 1 1 1 1 1 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 pdbx_entity_src_gen_depositor_infoCategory This property indicates that datablock has a category holder pdbx_entity_src_gen_depositor_infoCategory. pdbx_entity_src_gen_depositor_infoCategory This property indicates that pdbx_entity_src_gen_depositor_infoCategory. has a category pdbx_entity_src_gen_depositor_info. pdbx_entity_src_gen_depositor_infoItem Abstract datatype property for pdbx_entity_src_gen_depositor_info items. reference_to_pdbx_entity_src_gen_depositor_info cross-reference to pdbx_entity_src_gen_depositor_info. referenced_by_pdbx_entity_src_gen_depositor_info cross-reference from pdbx_entity_src_gen_depositor_info. pdbx_entity_src_gen_depositor_info.beg_seq_num The beginning polymer sequence position for the polymer section corresponding to this source. A reference to the sequence position in the entity_poly category. pdbx_entity_src_gen_depositor_info.end_seq_num The ending polymer sequence position for the polymer section corresponding to this source. A reference to the sequence position in the entity_poly category. pdbx_entity_src_gen_depositor_info.entity_id The entity id for this chimeric entity. This data item is a pointer to attribute entity_id in category entity_poly_seq in the ENTITY_POLY_SEQ category. pdbx_entity_src_gen_depositor_info.gene_src_gene Identifies the gene. pdbx_entity_src_gen_depositor_info.gene_src_ncbi_taxonomy_id NCBI Taxonomy identifier for the gene source organism. Reference: Wheeler DL, Chappey C, Lash AE, Leipe DD, Madden TL, Schuler GD, Tatusova TA, Rapp BA (2000). Database resources of the National Center for Biotechnology Information. Nucleic Acids Res 2000 Jan 1;28(1):10-4 Benson DA, Karsch-Mizrachi I, Lipman DJ, Ostell J, Rapp BA, Wheeler DL (2000). GenBank. Nucleic Acids Res 2000 Jan 1;28(1):15-18. pdbx_entity_src_gen_depositor_info.gene_src_scientific_name Scientific name of the organism. ESCHERICHIA COLI HOMO SAPIENS SACCHAROMYCES CEREVISIAE pdbx_entity_src_gen_depositor_info.host_org_gene Specific gene which expressed the molecule. HIV-1 POL GLNS7 U1A (2-98, Y31H, Q36R) pdbx_entity_src_gen_depositor_info.host_org_ncbi_taxonomy_id NCBI Taxonomy identifier for the expression system organism. Reference: Wheeler DL, Chappey C, Lash AE, Leipe DD, Madden TL, Schuler GD, Tatusova TA, Rapp BA (2000). Database resources of the National Center for Biotechnology Information. Nucleic Acids Res 2000 Jan 1;28(1):10-4 Benson DA, Karsch-Mizrachi I, Lipman DJ, Ostell J, Rapp BA, Wheeler DL (2000). GenBank. Nucleic Acids Res 2000 Jan 1;28(1):15-18. pdbx_entity_src_gen_depositor_info.host_org_scientific_name The scientific name of the organism that served as host for the production of the entity. Where full details of the protein production are available it would be expected that this item would be derived from attribute host_org_scientific_name in category entity_src_gen_express or via attribute host_org_tax_id in category entity_src_gen_express ESCHERICHIA COLI SACCHAROMYCES CEREVISIAE pdbx_entity_src_gen_depositor_info.host_org_strain The strain of the organism in which the entity was expressed. AR120 pdbx_entity_src_gen_depositor_info.host_org_vector_type Identifies the type of vector used (plasmid, virus, or cosmid). Where full details of the protein production are available it would be expected that this item would be derived from attribute vector_type in category entity_src_gen_express. COSMID PLASMID pdbx_entity_src_gen_depositor_info.plasmid_name The name of the plasmid that produced the entity in the host organism. Where full details of the protein production are available it would be expected that this item would be derived from attribute name in category pdbx_construct of the construct pointed to from attribute plasmid_id in category entity_src_gen_express. pET3C pT123sab N-terminal tag C-terminal tag Biological sequence Linker This data item povides additional information about the sequence type. pdbx_entity_src_gen_depositor_info.src_id This data item is an ordinal identifier for entity_src_gen data records. 0 pdbx_entity_src_gen_express This category contains details for the EXPRESSION steps used in the overall protein production process. It is hoped that this category will cover all forms of cell-based expression by reading induction as induction/transformation/transfection. 1 1 1 1 0 1 0 1 1 1 1 1 1 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 0 1 0 1 1 1 1 1 1 1 0 1 0 1 0 1 1 1 1 1 1 pdbx_entity_src_gen_expressCategory This property indicates that datablock has a category holder pdbx_entity_src_gen_expressCategory. pdbx_entity_src_gen_expressCategory This property indicates that pdbx_entity_src_gen_expressCategory. has a category pdbx_entity_src_gen_express. pdbx_entity_src_gen_expressItem Abstract datatype property for pdbx_entity_src_gen_express items. reference_to_pdbx_entity_src_gen_express cross-reference to pdbx_entity_src_gen_express. referenced_by_pdbx_entity_src_gen_express cross-reference from pdbx_entity_src_gen_express. pdbx_entity_src_gen_express.C_terminal_seq_tag Any C-terminal sequence tag as a string of one letter amino acid codes pdbx_entity_src_gen_express.N_terminal_seq_tag Any N-terminal sequence tag as a string of one letter amino acid codes. pdbx_entity_src_gen_express.culture_additives Any additives to the base media in which the expression host was grown. pdbx_entity_src_gen_express.culture_base_media The name of the base media in which the expression host was grown. pdbx_entity_src_gen_express.culture_temperature The temperature in degrees celsius at which the expression host was allowed to grow prior to induction/transformation/transfection. pdbx_entity_src_gen_express.culture_time The time in hours for which the expression host was allowed to grow prior to induction/transformation/transfection. pdbx_entity_src_gen_express.culture_volume The volume of media in milliliters in which the expression host was grown. pdbx_entity_src_gen_express.date The date of production step. 2003-12-25 2003-12-25:09:00 pdbx_entity_src_gen_express.end_construct_id This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT category. The referenced sequence is expected to be the amino acid sequence of the expressed product. pdbx_entity_src_gen_express.harvesting_details Details of the harvesting protocol. pdbx_entity_src_gen_express.host_org_cell_line A specific line of cells used as the expression system pdbx_entity_src_gen_express.host_org_common_name The common name of the organism that served as host for the expression system. Where attribute host_org_tax_id in category pdbx_entity_src_gen_express is populated it is expected that this item may be derived by look up against the taxonomy database. pdbx_entity_src_gen_express.host_org_culture_collection Culture collection of the expression system pdbx_entity_src_gen_express.host_org_details A description of special aspects of the organism that served as host for the expression system. pdbx_entity_src_gen_express.host_org_scientific_name The scientific name of the organism that served as host for the expression system. It is expected that either this item or attribute host_org_tax_id in category pdbx_entity_src_gen_express should be populated. pdbx_entity_src_gen_express.host_org_strain The strain of the organism that served as host for the expression system. Where attribute host_org_tax_id in category pdbx_entity_src_gen_express is populated it is expected that this item may be derived by a look up against the taxonomy database. pdbx_entity_src_gen_express.host_org_tax_id The id for the NCBI taxonomy node corresponding to the organism that served as host for the expression system. pdbx_entity_src_gen_express.host_org_tissue The specific tissue which expressed the molecule. pdbx_entity_src_gen_express.host_org_variant The vairant of the organism that served as host for the expression system. Where attribute host_org_tax_id in category pdbx_entity_src_gen_express is populated it is expected that this item may be derived by a look up against the taxonomy database. pdbx_entity_src_gen_express.inducer The chemical name of the inducing agent. pdbx_entity_src_gen_express.inducer_concentration Concentration of the inducing agent. pdbx_entity_src_gen_express.induction_details Details of induction/transformation/transfection. pdbx_entity_src_gen_express.induction_temperature The temperature in celsius at which the induced/transformed/transfected cells were grown. pdbx_entity_src_gen_express.induction_timepoint The time in hours after induction/transformation/transfection at which the optical density of the culture was measured. pdbx_entity_src_gen_express.multiplicity_of_infection The multiplicity of infection for genes introduced by transfection, eg. for baculovirus-based expression. pdbx_entity_src_gen_express.next_step_id This item unique identifier for the next production step. This allows a workflow to have multiple entry points leading to a single product. pdbx_entity_src_gen_express.plasmid_id This item is a pointer to attribute id in category pdbx_construct in the PDBX_CONSTRUCT category. The referenced entry will contain the nucleotide sequence that is to be expressed, including tags. pdbx_entity_src_gen_express.promoter_type The nature of the promoter controlling expression of the gene. T7 LacZ pdbx_entity_src_gen_express.robot_id This data item is a pointer to pdbx_robot_system.id in the PDBX_ROBOT_SYSTEM category. pdbx_entity_src_gen_express.storage_details Details of how the harvested culture was stored. pdbx_entity_src_gen_express.summary Summary of the details of the expression steps used in protein production. pdbx_entity_src_gen_express.vector_type Identifies the type of vector used (plasmid, virus, or cosmid) in the expression system. pdbx_entity_src_gen_express.entity_id The value of attribute entity_id in category pdbx_entity_src_gen_express uniquely identifies each protein contained in the project target complex proteins whose structure is to be determined. This data item is a pointer to attribute id in category entity in the ENTITY category. This item may be a site dependent bar code. pdbx_entity_src_gen_express.entry_id The value of attribute entry_id in category pdbx_entity_src_gen_express uniquely identifies a sample consisting of one or more proteins whose structure is to be determined. This is a pointer to attribute id in category entry. This item may be a site dependent bar code. pdbx_entity_src_gen_express.step_id This item is the unique identifier for this expression step. 0 pdbx_entity_src_gen_express_timepoint This category contains details for OD time series used to monitor a given EXPRESSION step used in the overall protein production process. 1 1 1 1 1 1 1 1 pdbx_entity_src_gen_express_timepointCategory This property indicates that datablock has a category holder pdbx_entity_src_gen_express_timepointCategory. pdbx_entity_src_gen_express_timepointCategory This property indicates that pdbx_entity_src_gen_express_timepointCategory. has a category pdbx_entity_src_gen_express_timepoint. pdbx_entity_src_gen_express_timepointItem Abstract datatype property for pdbx_entity_src_gen_express_timepoint items. reference_to_pdbx_entity_src_gen_express_timepoint cross-reference to pdbx_entity_src_gen_express_timepoint. referenced_by_pdbx_entity_src_gen_express_timepoint cross-reference from pdbx_entity_src_gen_express_timepoint. pdbx_entity_src_gen_express_timepoint.OD The optical density of the expression culture in arbitrary units at the timepoint specified. pdbx_entity_src_gen_express_timepoint.time The time in hours after induction/transformation/transfection at which the optical density of the culture was measured. pdbx_entity_src_gen_express_timepoint.entity_id The value of attribute entity_id in category pdbx_entity_src_gen_express_timepoint is a pointer to attribute entity_id in category pdbx_entity_src_gen_express pdbx_entity_src_gen_express_timepoint.entry_id The value of attribute entry_id in category pdbx_entity_src_gen_express_timepoint is a pointer to attribute entry_id in category pdbx_entity_src_gen_express pdbx_entity_src_gen_express_timepoint.serial This items uniquely defines a timepoint within a series. pdbx_entity_src_gen_express_timepoint.step_id This item is a pointer to attribute step_id in category pdbx_entity_src_gen_express 0 pdbx_entity_src_gen_fract This category contains details for the fraction steps used in the overall protein production process. Examples of fractionation steps are centrifugation and magnetic bead pull-down purification. 0 1 0 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 0 1 1 1 1 1 1 pdbx_entity_src_gen_fractCategory This property indicates that datablock has a category holder pdbx_entity_src_gen_fractCategory. pdbx_entity_src_gen_fractCategory This property indicates that pdbx_entity_src_gen_fractCategory. has a category pdbx_entity_src_gen_fract. pdbx_entity_src_gen_fractItem Abstract datatype property for pdbx_entity_src_gen_fract items. reference_to_pdbx_entity_src_gen_fract cross-reference to pdbx_entity_src_gen_fract. referenced_by_pdbx_entity_src_gen_fract cross-reference from pdbx_entity_src_gen_fract. pdbx_entity_src_gen_fract.date The date of this production step. 2003-12-25 2003-12-25:09:00 pdbx_entity_src_gen_fract.details String value containing details of the fractionation. pdbx_entity_src_gen_fract.end_construct_id This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT category. The referenced sequence is expected to be the amino acid sequence of the expressed product after the fractionation step. C M P This item describes the method of fractionation. pdbx_entity_src_gen_fract.next_step_id This item unique identifier for the next production step. This allows a workflow to have multiple entry points leading to a single product. S P B M A L The fraction containing the protein of interest. pdbx_entity_src_gen_fract.protein_volume The volume of the fraction containing the protein. pdbx_entity_src_gen_fract.protein_yield The yield in milligrams of protein from the fractionation. pdbx_entity_src_gen_fract.protein_yield_method The method used to determine the yield pdbx_entity_src_gen_fract.robot_id This data item is a pointer to pdbx_robot_system.id in the PDBX_ROBOT_SYSTEM category. pdbx_entity_src_gen_fract.temperature The temperature in degrees celsius at which the fractionation was performed. pdbx_entity_src_gen_fract.entity_id The value of attribute entity_id in category pdbx_entity_src_gen_fract uniquely identifies each protein contained in the project target protein complex whose structure is to be determined. This data item is a pointer to attribute id in category entity in the ENTITY category. This item may be a site dependent bar code. pdbx_entity_src_gen_fract.entry_id The value of attribute entry_id in category pdbx_entity_src_gen_fract uniquely identifies a sample consisting of one or more proteins whose structure is to be determined. This is a pointer to attribute id in category entry. This item may be a site dependent bar code. pdbx_entity_src_gen_fract.step_id This item is the unique identifier for this fractionation step. 0 pdbx_entity_src_gen_lysis This category contains details for the cell lysis steps used in the overall protein production process. 1 1 1 1 0 1 0 1 0 1 1 1 1 1 0 1 1 1 1 1 1 1 1 pdbx_entity_src_gen_lysisCategory This property indicates that datablock has a category holder pdbx_entity_src_gen_lysisCategory. pdbx_entity_src_gen_lysisCategory This property indicates that pdbx_entity_src_gen_lysisCategory. has a category pdbx_entity_src_gen_lysis. pdbx_entity_src_gen_lysisItem Abstract datatype property for pdbx_entity_src_gen_lysis items. reference_to_pdbx_entity_src_gen_lysis cross-reference to pdbx_entity_src_gen_lysis. referenced_by_pdbx_entity_src_gen_lysis cross-reference from pdbx_entity_src_gen_lysis. pdbx_entity_src_gen_lysis.buffer_id This item is a pointer to pdbx_buffer.id in the PDBX_BUFFER category. The referenced buffer is that in which the lysis was performed. pdbx_entity_src_gen_lysis.buffer_volume The volume in milliliters of buffer in which the lysis was performed. pdbx_entity_src_gen_lysis.date The date of this production step. 2003-12-25 2003-12-25:09:00 pdbx_entity_src_gen_lysis.details String value containing details of the lysis protocol. pdbx_entity_src_gen_lysis.end_construct_id This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT category. The referenced sequence is expected to be the amino acid sequence of the expressed product after lysis. S D B The lysis method. pdbx_entity_src_gen_lysis.next_step_id This item unique identifier for the next production step. This allows a workflow to have multiple entry points leading to a single product. pdbx_entity_src_gen_lysis.robot_id This data item is a pointer to pdbx_robot_system.id in the PDBX_ROBOT_SYSTEM category. pdbx_entity_src_gen_lysis.temperature The temperature in degrees celsius at which the lysis was performed. pdbx_entity_src_gen_lysis.time The time in seconds of the lysis experiment. pdbx_entity_src_gen_lysis.entity_id The value of attribute entity_id in category pdbx_entity_src_gen_lysis uniquely identifies each protein contained in the project target protein complex whose structure is to be determined. This data item is a pointer to attribute id in category entity in the ENTITY category. This item may be a site dependent bar code. pdbx_entity_src_gen_lysis.entry_id The value of attribute entry_id in category pdbx_entity_src_gen_lysis uniquely identifies a sample consisting of one or more proteins whose structure is to be determined. This is a pointer to attribute id in category entry. This item may be a site dependent bar code. pdbx_entity_src_gen_lysis.step_id This item is the unique identifier for this lysis step. 0 pdbx_entity_src_gen_prod_digest This category contains details for the DIGEST steps used in the overall protein production process. The digestion is assumed to be applied to the result of the previous production step, or the gene source if this is the first production step. Example 1 - hypothetical example <PDBx:pdbx_entity_src_gen_prod_digestCategory> <PDBx:pdbx_entity_src_gen_prod_digest entity_id="222000111" entry_id="111000111" step_id="2"> <PDBx:date>2002-07-12:15:13</PDBx:date> <PDBx:end_construct_id>440050000123</PDBx:end_construct_id> <PDBx:next_step_id>3</PDBx:next_step_id> <PDBx:purification_details> No purification</PDBx:purification_details> <PDBx:restriction_enzyme_1>NcoI</PDBx:restriction_enzyme_1> <PDBx:restriction_enzyme_2>BamII</PDBx:restriction_enzyme_2> <PDBx:robot_id>5</PDBx:robot_id> </PDBx:pdbx_entity_src_gen_prod_digest> </PDBx:pdbx_entity_src_gen_prod_digestCategory> 0 1 0 1 1 1 0 1 1 1 0 1 0 1 0 1 1 1 1 pdbx_entity_src_gen_prod_digestCategory This property indicates that datablock has a category holder pdbx_entity_src_gen_prod_digestCategory. pdbx_entity_src_gen_prod_digestCategory This property indicates that pdbx_entity_src_gen_prod_digestCategory. has a category pdbx_entity_src_gen_prod_digest. pdbx_entity_src_gen_prod_digestItem Abstract datatype property for pdbx_entity_src_gen_prod_digest items. reference_to_pdbx_entity_src_gen_prod_digest cross-reference to pdbx_entity_src_gen_prod_digest. referenced_by_pdbx_entity_src_gen_prod_digest cross-reference from pdbx_entity_src_gen_prod_digest. pdbx_entity_src_gen_prod_digest.date The date of this production step. 2003-12-25 pdbx_entity_src_gen_prod_digest.end_construct_id This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT category. The referenced nucleic acid sequence is that of the digest product pdbx_entity_src_gen_prod_digest.next_step_id This item unique identifier for the next production step. This allows a workflow to have multiple entry points leading to a single product. pdbx_entity_src_gen_prod_digest.purification_details String value containing details of any purification of the product of the digestion. pdbx_entity_src_gen_prod_digest.restriction_enzyme_1 The first enzyme used in the restriction digestion. The sites at which this cuts can be derived from the sequence. BamIII pdbx_entity_src_gen_prod_digest.restriction_enzyme_2 The second enzyme used in the restriction digestion. The sites at which this cuts can be derived from the sequence. pdbx_entity_src_gen_prod_digest.robot_id This data item is a pointer to pdbx_robot_system.id in the PDBX_ROBOT_SYSTEM category. pdbx_entity_src_gen_prod_digest.summary Summary of the details of restriction digestion any purification of the product of the digestion. pdbx_entity_src_gen_prod_digest.entity_id The value of attribute entity_id in category pdbx_entity_src_gen_prod_digest uniquely identifies each protein contained in the project target protein complex whose structure is to be determined. This data item is a pointer to attribute id in category entity in the ENTITY category. This item may be a site dependent bar code. pdbx_entity_src_gen_prod_digest.entry_id The value of attribute entry_id in category pdbx_entity_src_gen_prod_digest uniquely identifies a sample consisting of one or more proteins whose structure is to be determined. This is a pointer to attribute id in category entry. This item may be a site dependent bar code. pdbx_entity_src_gen_prod_digest.step_id This item is the unique identifier for this digestion step. 0 pdbx_entity_src_gen_prod_other This category contains details for process steps that are not explicitly catered for elsewhere. It provides some basic details as well as placeholders for a list of parameters and values (the category PDBX_ENTITY_SRC_GEN_PROD_OTHER_PARAMETER). Note that processes that have been modelled explicitly should not be represented using this category. 0 1 0 1 0 1 1 1 0 1 0 1 1 1 1 pdbx_entity_src_gen_prod_otherCategory This property indicates that datablock has a category holder pdbx_entity_src_gen_prod_otherCategory. pdbx_entity_src_gen_prod_otherCategory This property indicates that pdbx_entity_src_gen_prod_otherCategory. has a category pdbx_entity_src_gen_prod_other. pdbx_entity_src_gen_prod_otherItem Abstract datatype property for pdbx_entity_src_gen_prod_other items. reference_to_pdbx_entity_src_gen_prod_other cross-reference to pdbx_entity_src_gen_prod_other. referenced_by_pdbx_entity_src_gen_prod_other cross-reference from pdbx_entity_src_gen_prod_other. pdbx_entity_src_gen_prod_other.date The date of this process step. 2003-12-25 2003-12-25:09:00 pdbx_entity_src_gen_prod_other.details Additional details of this process step. pdbx_entity_src_gen_prod_other.end_construct_id This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT category. The referenced nucleic acid sequence is that of the product of the process step. pdbx_entity_src_gen_prod_other.next_step_id This item unique identifier for the next production step. This allows a workflow to have multiple entry points leading to a single product. pdbx_entity_src_gen_prod_other.process_name Name of this process step. pdbx_entity_src_gen_prod_other.robot_id This data item is a pointer to pdbx_robot_system.id in the PDBX_ROBOT_SYSTEM category. The referenced robot is the robot responsible for the process step pdbx_entity_src_gen_prod_other.entity_id The value of attribute entity_id in category pdbx_entity_src_gen_prod_other uniquely identifies each protein contained in the project target protein complex whose structure is to be determined. This data item is a pointer to attribute id in category entity in the ENTITY category. This item may be a site dependent bar code. pdbx_entity_src_gen_prod_other.entry_id The value of attribute entry_id in category pdbx_entity_src_gen_prod_other uniquely identifies a sample consisting of one or more proteins whose structure is to be determined. This is a pointer to attribute id in category entry. This item may be a site dependent bar code. pdbx_entity_src_gen_prod_other.step_id This item is the unique identifier for this process step. 0 pdbx_entity_src_gen_prod_other_parameter This category contains parameters and values required to capture information about a particular process step 1 1 1 1 1 1 1 1 pdbx_entity_src_gen_prod_other_parameterCategory This property indicates that datablock has a category holder pdbx_entity_src_gen_prod_other_parameterCategory. pdbx_entity_src_gen_prod_other_parameterCategory This property indicates that pdbx_entity_src_gen_prod_other_parameterCategory. has a category pdbx_entity_src_gen_prod_other_parameter. pdbx_entity_src_gen_prod_other_parameterItem Abstract datatype property for pdbx_entity_src_gen_prod_other_parameter items. reference_to_pdbx_entity_src_gen_prod_other_parameter cross-reference to pdbx_entity_src_gen_prod_other_parameter. referenced_by_pdbx_entity_src_gen_prod_other_parameter cross-reference from pdbx_entity_src_gen_prod_other_parameter. pdbx_entity_src_gen_prod_other_parameter.details Additional details about the parameter pdbx_entity_src_gen_prod_other_parameter.value The value of the parameter pdbx_entity_src_gen_prod_other_parameter.entity_id The value of attribute entity_id in category pdbx_entity_src_gen_prod_other_parameter is a pointer to attribute entity_id in category pdbx_entity_src_gen_prod_other pdbx_entity_src_gen_prod_other_parameter.entry_id The value of attribute entry_id in category pdbx_entity_src_gen_prod_other_parameter is a pointer to attribute entry.id in category pdbx_entity_src_gen_prod_other pdbx_entity_src_gen_prod_other_parameter.parameter The name of the parameter associated with the process step pdbx_entity_src_gen_prod_other_parameter.step_id This item is a pointer to attribute step_id in category pdbx_entity_src_gen_prod_other 0 pdbx_entity_src_gen_prod_pcr This category contains details for the PCR steps used in the overall protein production process. The PCR is assumed to be applied to the result of the previous production step, or the gene source if this is the first production step. Example 1 - hypothetical example <PDBx:pdbx_entity_src_gen_prod_pcrCategory> <PDBx:pdbx_entity_src_gen_prod_pcr entity_id="222000111" entry_id="111000111" step_id="1"> <PDBx:date>2002-07-12:15:13</PDBx:date> <PDBx:end_construct_id>440050000111</PDBx:end_construct_id> <PDBx:forward_primer_id>2</PDBx:forward_primer_id> <PDBx:next_step_id>2</PDBx:next_step_id> <PDBx:purification_details> No purification</PDBx:purification_details> <PDBx:reaction_details> Annealing temperature = 70 C Annealing time = 60 s Extending temperature = 74 C Extending time = 120 s Melting temperature = 95 C Melting time = 120 s Number of cycles = 40 Polymerase = KOD Template = 10 pmol Primer = 25 pmol Total volume = 25 ul</PDBx:reaction_details> <PDBx:reverse_primer_id>3</PDBx:reverse_primer_id> <PDBx:robot_id>5</PDBx:robot_id> </PDBx:pdbx_entity_src_gen_prod_pcr> </PDBx:pdbx_entity_src_gen_prod_pcrCategory> 0 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 1 1 1 pdbx_entity_src_gen_prod_pcrCategory This property indicates that datablock has a category holder pdbx_entity_src_gen_prod_pcrCategory. pdbx_entity_src_gen_prod_pcrCategory This property indicates that pdbx_entity_src_gen_prod_pcrCategory. has a category pdbx_entity_src_gen_prod_pcr. pdbx_entity_src_gen_prod_pcrItem Abstract datatype property for pdbx_entity_src_gen_prod_pcr items. reference_to_pdbx_entity_src_gen_prod_pcr cross-reference to pdbx_entity_src_gen_prod_pcr. referenced_by_pdbx_entity_src_gen_prod_pcr cross-reference from pdbx_entity_src_gen_prod_pcr. pdbx_entity_src_gen_prod_pcr.date The date of this production step. 2003-12-25 2003-12-25:09:00 pdbx_entity_src_gen_prod_pcr.end_construct_id This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT category. The referenced nucleic acid sequence is that of the PCR product. pdbx_entity_src_gen_prod_pcr.forward_primer_id This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT category. The referenced nucleic acid sequence is that of the forward primer. pdbx_entity_src_gen_prod_pcr.next_step_id This item unique identifier for the next production step. This allows a workflow to have multiple entry points leading to a single product. pdbx_entity_src_gen_prod_pcr.purification_details String value containing details of any purification of the product of the PCR reaction. pdbx_entity_src_gen_prod_pcr.reaction_details String value containing details of the PCR reaction. pdbx_entity_src_gen_prod_pcr.reverse_primer_id This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT category. The referenced nucleic acid sequence is that of the reverse primer. pdbx_entity_src_gen_prod_pcr.robot_id This data item is a pointer to pdbx_robot_system.id in the PDBX_ROBOT_SYSTEM category. The referenced robot is the robot responsible for the PCR reaction (normally the heat cycler). pdbx_entity_src_gen_prod_pcr.summary Summary of the details of the PCR reaction any purification of the product of the PCR reaction. pdbx_entity_src_gen_prod_pcr.entity_id The value of attribute entity_id in category pdbx_entity_src_gen_prod_pcr uniquely identifies each protein contained in the project target protein complex whose structure is to be determined. This data item is a pointer to attribute id in category entity in the ENTITY category. This item may be a site dependent bar code. pdbx_entity_src_gen_prod_pcr.entry_id The value of attribute entry_id in category pdbx_entity_src_gen_prod_pcr uniquely identifies a sample consisting of one or more proteins whose structure is to be determined. This is a pointer to attribute id in category entry. This item may be a site dependent bar code. pdbx_entity_src_gen_prod_pcr.step_id This item is the unique identifier for this PCR step. 0 pdbx_entity_src_gen_proteolysis This category contains details for the protein purification tag removal steps used in the overall protein production process 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 1 0 1 0 1 1 1 1 pdbx_entity_src_gen_proteolysisCategory This property indicates that datablock has a category holder pdbx_entity_src_gen_proteolysisCategory. pdbx_entity_src_gen_proteolysisCategory This property indicates that pdbx_entity_src_gen_proteolysisCategory. has a category pdbx_entity_src_gen_proteolysis. pdbx_entity_src_gen_proteolysisItem Abstract datatype property for pdbx_entity_src_gen_proteolysis items. reference_to_pdbx_entity_src_gen_proteolysis cross-reference to pdbx_entity_src_gen_proteolysis. referenced_by_pdbx_entity_src_gen_proteolysis cross-reference from pdbx_entity_src_gen_proteolysis. pdbx_entity_src_gen_proteolysis.cleavage_buffer_id This item is a pointer to pdbx_buffer.id in the PDBX_BUFFER category. The referenced buffer is that in which the cleavage was performed. pdbx_entity_src_gen_proteolysis.cleavage_temperature The temperature in degrees celsius at which the cleavage was performed. pdbx_entity_src_gen_proteolysis.cleavage_time The time in minutes for the cleavage reaction pdbx_entity_src_gen_proteolysis.date The date of production step. 2003-12-25 2003-12-25:09:00 pdbx_entity_src_gen_proteolysis.details Details of this tag removal step. pdbx_entity_src_gen_proteolysis.end_construct_id This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT category. The referenced sequence is expected to be the amino acid sequence of the expressed product after the proteolysis step. pdbx_entity_src_gen_proteolysis.next_step_id This item unique identifier for the next production step. This allows a workflow to have multiple entry points leading to a single product. pdbx_entity_src_gen_proteolysis.protease The name of the protease used for cleavage. pdbx_entity_src_gen_proteolysis.protein_protease_ratio The ratio of protein to protease used for the cleavage. = mol protein / mol protease pdbx_entity_src_gen_proteolysis.robot_id This data item is a pointer to pdbx_robot_system.id in the PDBX_ROBOT_SYSTEM category. pdbx_entity_src_gen_proteolysis.entity_id The value of attribute entity_id in category pdbx_entity_src_gen_proteolysis uniquely identifies each protein contained in the project target complex proteins whose structure is to be determined. This data item is a pointer to attribute id in category entity in the ENTITY category. This item may be a site dependent bar code. pdbx_entity_src_gen_proteolysis.entry_id The value of attribute entry_id in category pdbx_entity_src_gen_proteolysis uniquely identifies a sample consisting of one or more proteins whose structure is to be determined. This is a pointer to attribute id in category entry. This item may be a site dependent bar code. pdbx_entity_src_gen_proteolysis.step_id This item is the unique identifier for this tag removal step. 0 pdbx_entity_src_gen_pure This category contains details for the final purified protein product. Note that this category does not contain the amino acid sequence of the protein. The sequence will be found in the ENTITY_POLY_SEQ entry with matching entity_id. Only one PDBX_ENTITY_SRC_GEN_PURE category is allowed per entity, hence there is no step_id for this category. 1 1 0 1 0 1 0 1 0 1 1 1 0 1 0 1 0 1 1 1 0 1 0 1 1 1 1 pdbx_entity_src_gen_pureCategory This property indicates that datablock has a category holder pdbx_entity_src_gen_pureCategory. pdbx_entity_src_gen_pureCategory This property indicates that pdbx_entity_src_gen_pureCategory. has a category pdbx_entity_src_gen_pure. pdbx_entity_src_gen_pureItem Abstract datatype property for pdbx_entity_src_gen_pure items. reference_to_pdbx_entity_src_gen_pure cross-reference to pdbx_entity_src_gen_pure. referenced_by_pdbx_entity_src_gen_pure cross-reference from pdbx_entity_src_gen_pure. pdbx_entity_src_gen_pure.conc_assay_method The method used to measure the protein concentration pdbx_entity_src_gen_pure.conc_details Details of the protein concentration procedure pdbx_entity_src_gen_pure.conc_device_id This data item is a pointer to pdbx_robot_system.id in the PDBX_ROBOT_SYSTEM category. pdbx_entity_src_gen_pure.date The date of production step. 2003-12-25 2003-12-25:09:00 pdbx_entity_src_gen_pure.product_id When present, this item should be a globally unique identifier that identifies the final product. It is envisaged that this should be the same as and product code associated with the sample and would provide the key by which information about the production process may be extracted from the protein production facility. For files describing the protein production process (i.e. where attribute type in category entity is 'P' or 'E') this should have the same value as attribute id in category entry pdbx_entity_src_gen_pure.protein_concentration The final concentration of the protein. pdbx_entity_src_gen_pure.protein_oligomeric_state The oligomeric state of the protein. Monomeric is 1, dimeric 2, etc. pdbx_entity_src_gen_pure.protein_purity The purity of the protein (percent). pdbx_entity_src_gen_pure.protein_yield The yield of protein in milligrams. pdbx_entity_src_gen_pure.storage_buffer_id This item is a pointer to pdbx_buffer.id in the PDBX_BUFFER category. The referenced buffer is that in which the protein was stored. pdbx_entity_src_gen_pure.storage_temperature The temperature in degrees celsius at which the protein was stored. pdbx_entity_src_gen_pure.summary Summary of the details of protein purification method used to obtain the final protein product. This description should include any lysis, fractionation, proteolysis, refolding, chromatography used as well as the method used the characterize the final product. pdbx_entity_src_gen_pure.entity_id The value of attribute entity_id in category pdbx_entity_src_gen_pure uniquely identifies each protein contained in the project target complex proteins whose structure is to be determined. This data item is a pointer to attribute id in category entity in the ENTITY category. This item may be a site dependent bar code. pdbx_entity_src_gen_pure.entry_id The value of attribute entry_id in category pdbx_entity_src_gen_pure uniquely identifies a sample consisting of one or more proteins whose structure is to be determined. This is a pointer to attribute id in category entry. This item may be a site dependent bar code. pdbx_entity_src_gen_pure.step_id This item unique identifier the production step. 0 pdbx_entity_src_gen_refold This category contains details for the refolding steps used in the overall protein production process. 0 1 1 1 0 1 0 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 pdbx_entity_src_gen_refoldCategory This property indicates that datablock has a category holder pdbx_entity_src_gen_refoldCategory. pdbx_entity_src_gen_refoldCategory This property indicates that pdbx_entity_src_gen_refoldCategory. has a category pdbx_entity_src_gen_refold. pdbx_entity_src_gen_refoldItem Abstract datatype property for pdbx_entity_src_gen_refold items. reference_to_pdbx_entity_src_gen_refold cross-reference to pdbx_entity_src_gen_refold. referenced_by_pdbx_entity_src_gen_refold cross-reference from pdbx_entity_src_gen_refold. pdbx_entity_src_gen_refold.date The date of this production step. 2003-12-25 2003-12-25:09:00 pdbx_entity_src_gen_refold.denature_buffer_id This item is a pointer to pdbx_buffer.id in the PDBX_BUFFER category. The referenced buffer is that in which the protein was denatured. pdbx_entity_src_gen_refold.details String value containing details of the refolding. pdbx_entity_src_gen_refold.end_construct_id This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT category. The referenced sequence is expected to be the amino acid sequence of the expressed product after the refolding step. pdbx_entity_src_gen_refold.next_step_id This item unique identifier for the next production step. This allows a workflow to have multiple entry points leading to a single product. pdbx_entity_src_gen_refold.refold_buffer_id This item is a pointer to pdbx_buffer.id in the PDBX_BUFFER category. The referenced buffer is that in which the protein was refolded. pdbx_entity_src_gen_refold.robot_id This data item is a pointer to pdbx_robot_system.id in the PDBX_ROBOT_SYSTEM category. pdbx_entity_src_gen_refold.storage_buffer_id This item is a pointer to pdbx_buffer.id in the PDBX_BUFFER category. The referenced buffer is that in which the refolded protein was stored. pdbx_entity_src_gen_refold.temperature The temperature in degrees celsius at which the protein was refolded. pdbx_entity_src_gen_refold.time The time in hours over which the protein was refolded. pdbx_entity_src_gen_refold.entity_id The value of attribute entity_id in category pdbx_entity_src_gen_refold uniquely identifies each protein contained in the project target protein complex whose structure is to be determined. This data item is a pointer to attribute id in category entity in the ENTITY category. This item may be a site dependent bar code. pdbx_entity_src_gen_refold.entry_id The value of attribute entry_id in category pdbx_entity_src_gen_refold uniquely identifies a sample consisting of one or more proteins whose structure is to be determined. This is a pointer to attribute id in category entry. This item may be a site dependent bar code. pdbx_entity_src_gen_refold.step_id This item is the unique identifier for this refolding step. 0 pdbx_entity_src_syn The data items in category PDBX_ENTITY_SRC_SYN record the source details about chemically synthesized molecules. 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 pdbx_entity_src_synCategory This property indicates that datablock has a category holder pdbx_entity_src_synCategory. pdbx_entity_src_synCategory This property indicates that pdbx_entity_src_synCategory. has a category pdbx_entity_src_syn. pdbx_entity_src_synItem Abstract datatype property for pdbx_entity_src_syn items. reference_to_pdbx_entity_src_syn cross-reference to pdbx_entity_src_syn. referenced_by_pdbx_entity_src_syn cross-reference from pdbx_entity_src_syn. pdbx_entity_src_syn.details A description of special aspects of the source for the synthetic entity. This sequence occurs naturally in humans. pdbx_entity_src_syn.ncbi_taxonomy_id NCBI Taxonomy identifier of the organism from which the sequence of the synthetic entity was derived. Reference: Wheeler DL, Chappey C, Lash AE, Leipe DD, Madden TL, Schuler GD, Tatusova TA, Rapp BA (2000). Database resources of the National Center for Biotechnology Information. Nucleic Acids Res 2000 Jan 1;28(1):10-4 Benson DA, Karsch-Mizrachi I, Lipman DJ, Ostell J, Rapp BA, Wheeler DL (2000). GenBank. Nucleic Acids Res 2000 Jan 1;28(1):15-18. pdbx_entity_src_syn.organism_common_name The common name of the organism from which the sequence of the synthetic entity was derived. house mouse pdbx_entity_src_syn.organism_scientific The scientific name of the organism from which the sequence of the synthetic entity was derived. Mus musculus sample model This data item identifies cases in which an alternative source modeled. pdbx_entity_src_syn.pdbx_beg_seq_num The beginning polymer sequence position for the polymer section corresponding to this source. A reference to the sequence position in the entity_poly category. pdbx_entity_src_syn.pdbx_end_seq_num The ending polymer sequence position for the polymer section corresponding to this source. A reference to the sequence position in the entity_poly category. pdbx_entity_src_syn.strain The strain of the organism from which the sequence of the synthetic entity was derived. pdbx_entity_src_syn.entity_id This data item is a pointer to attribute id in category entity in the ENTITY category. 1 2 3 4 pdbx_entity_src_syn.pdbx_src_id This data item is an ordinal identifier for pdbx_entity_src_syn data records. 0 pdbx_entry_details Data items in the PDBX_ENTRY_DETAILS category provide additional details about this entry. Example 1 <PDBx:pdbx_entry_detailsCategory> <PDBx:pdbx_entry_details entry_id="1ABC"> <PDBx:nonpolymer_details>Inhibitor VX4A in this entry adopts a highly strained conformation about C32 inorder to fit into the cleft about the active site.</PDBx:nonpolymer_details> </PDBx:pdbx_entry_details> </PDBx:pdbx_entry_detailsCategory> 0 1 0 1 0 1 0 1 0 1 0 1 1 pdbx_entry_detailsCategory This property indicates that datablock has a category holder pdbx_entry_detailsCategory. pdbx_entry_detailsCategory This property indicates that pdbx_entry_detailsCategory. has a category pdbx_entry_details. pdbx_entry_detailsItem Abstract datatype property for pdbx_entry_details items. reference_to_pdbx_entry_details cross-reference to pdbx_entry_details. referenced_by_pdbx_entry_details cross-reference from pdbx_entry_details. pdbx_entry_details.compound_details Additional details about the macromolecular compounds in this entry. Y N A flag to indicate if author has indicated that there are any or no ligands that are the focus of research. Y Y N A flag to indicate if the model contains any protein modifications. Y pdbx_entry_details.nonpolymer_details Additional details about the non-polymer components in this entry. pdbx_entry_details.sequence_details Additional details about the sequence or sequence database correspondences for this entry. pdbx_entry_details.source_details Additional details about the source and taxonomy of the macromolecular components in this entry. pdbx_entry_details.entry_id This item identifies the entry. This is a reference to attribute id in category entry. 0 pdbx_exptl_crystal_cryo_treatment Data items in the PDBX_EXPTL_CRYSTAL_CRYO_TREATMENT category record details cryogenic treatments applied to this crystal. Example 1 <PDBx:pdbx_exptl_crystal_cryo_treatmentCategory> <PDBx:pdbx_exptl_crystal_cryo_treatment crystal_id="4"> <PDBx:cooling_details> Direct immersion in liquid nitrogen</PDBx:cooling_details> <PDBx:final_solution_details> 25&#37; (v/v) glycerol in precipitant solution</PDBx:final_solution_details> <PDBx:soaking_details> A series of 1 min soaks beginning at 5&#37; (v/v) glycerol in precipitant, transiting to 20&#37; (v/v) glycerol, and finally to 25&#37; glycerol</PDBx:soaking_details> </PDBx:pdbx_exptl_crystal_cryo_treatment> </PDBx:pdbx_exptl_crystal_cryo_treatmentCategory> 0 1 0 1 0 1 0 1 1 pdbx_exptl_crystal_cryo_treatmentCategory This property indicates that datablock has a category holder pdbx_exptl_crystal_cryo_treatmentCategory. pdbx_exptl_crystal_cryo_treatmentCategory This property indicates that pdbx_exptl_crystal_cryo_treatmentCategory. has a category pdbx_exptl_crystal_cryo_treatment. pdbx_exptl_crystal_cryo_treatmentItem Abstract datatype property for pdbx_exptl_crystal_cryo_treatment items. reference_to_pdbx_exptl_crystal_cryo_treatment cross-reference to pdbx_exptl_crystal_cryo_treatment. referenced_by_pdbx_exptl_crystal_cryo_treatment cross-reference from pdbx_exptl_crystal_cryo_treatment. pdbx_exptl_crystal_cryo_treatment.annealing_details Details of the annealing treatment applied to this crystal. 10 sec interruption of cold stream with plastic ruler. Performed twice. pdbx_exptl_crystal_cryo_treatment.cooling_details Details of the cooling treatment applied to this crystal. Direct immersion in liquid nitrogen pdbx_exptl_crystal_cryo_treatment.final_solution_details Details of the final solution used in the treatment of this crystal 25% (v/v) glycerol in precipitant solution pdbx_exptl_crystal_cryo_treatment.soaking_details Details of the soaking treatment applied to this crystal. A series of 1 min soaks beginning at 5% (v/v) glycerol in precipitant, transiting to 20% (v/v) glycerol, and finally to 25% glycerol pdbx_exptl_crystal_cryo_treatment.crystal_id This data item is a pointer to attribute id in category exptl_crystal in the EXPTL_CRYSTAL category. 0 pdbx_exptl_crystal_grow_comp Data items in the PDBX_EXPTL_CRYSTAL_GROW_COMP category record details about the components of the solutions that were 'mixed' to produce the crystal. Example 1 - <PDBx:pdbx_exptl_crystal_grow_compCategory> <PDBx:pdbx_exptl_crystal_grow_comp comp_id="1" crystal_id="4"> <PDBx:comp_name>protein</PDBx:comp_name> <PDBx:conc>25.</PDBx:conc> <PDBx:conc_range xsi:nil="true" /> <PDBx:conc_units>mg/ml</PDBx:conc_units> <PDBx:sol_id>protein</PDBx:sol_id> </PDBx:pdbx_exptl_crystal_grow_comp> <PDBx:pdbx_exptl_crystal_grow_comp comp_id="2" crystal_id="4"> <PDBx:comp_name>Tris HCl</PDBx:comp_name> <PDBx:conc>20.</PDBx:conc> <PDBx:conc_range xsi:nil="true" /> <PDBx:conc_units>millimolar</PDBx:conc_units> <PDBx:sol_id>protein</PDBx:sol_id> </PDBx:pdbx_exptl_crystal_grow_comp> <PDBx:pdbx_exptl_crystal_grow_comp comp_id="3" crystal_id="4"> <PDBx:comp_name>NaCl</PDBx:comp_name> <PDBx:conc>0.2</PDBx:conc> <PDBx:conc_range xsi:nil="true" /> <PDBx:conc_units>molar</PDBx:conc_units> <PDBx:sol_id>protein</PDBx:sol_id> </PDBx:pdbx_exptl_crystal_grow_comp> <PDBx:pdbx_exptl_crystal_grow_comp comp_id="1" crystal_id="4"> <PDBx:comp_name>PEG 4000</PDBx:comp_name> <PDBx:conc>12.5</PDBx:conc> <PDBx:conc_range xsi:nil="true" /> <PDBx:conc_units>percent_weight_by_volume</PDBx:conc_units> <PDBx:sol_id>precipitant</PDBx:sol_id> </PDBx:pdbx_exptl_crystal_grow_comp> <PDBx:pdbx_exptl_crystal_grow_comp comp_id="2" crystal_id="4"> <PDBx:comp_name>MES</PDBx:comp_name> <PDBx:conc>0.1</PDBx:conc> <PDBx:conc_range xsi:nil="true" /> <PDBx:conc_units>molar</PDBx:conc_units> <PDBx:sol_id>precipitant</PDBx:sol_id> </PDBx:pdbx_exptl_crystal_grow_comp> </PDBx:pdbx_exptl_crystal_grow_compCategory> 0 1 0 1 0 1 0 1 0 1 1 1 pdbx_exptl_crystal_grow_compCategory This property indicates that datablock has a category holder pdbx_exptl_crystal_grow_compCategory. pdbx_exptl_crystal_grow_compCategory This property indicates that pdbx_exptl_crystal_grow_compCategory. has a category pdbx_exptl_crystal_grow_comp. pdbx_exptl_crystal_grow_compItem Abstract datatype property for pdbx_exptl_crystal_grow_comp items. reference_to_pdbx_exptl_crystal_grow_comp cross-reference to pdbx_exptl_crystal_grow_comp. referenced_by_pdbx_exptl_crystal_grow_comp cross-reference from pdbx_exptl_crystal_grow_comp. pdbx_exptl_crystal_grow_comp.comp_name A common name for the component of the solution. protein in buffer acetic acid pdbx_exptl_crystal_grow_comp.conc The concentration value of the solution component. 200. 0.1 pdbx_exptl_crystal_grow_comp.conc_range The concentration range of the solution component. 200. - 230. 0.1 - 0.2 mg/ml g/l ug/ml ug/ul ng/ul molar millimolar micromolar percent percent_weight_by_volume percent_weight_by_weight percent_volume_by_volume percent_volume_by_weight nanomolar The concentration units for the solution component. millimolar percent_weight_by_volume milligrams_per_milliliter pdbx_exptl_crystal_grow_comp.sol_id An identifier for the solution to which the given solution component belongs. pdbx_exptl_crystal_grow_comp.comp_id The value of attribute comp_id in category exptl_crystal_grow_comp must uniquely identify each item in the PDBX_EXPTL_CRYSTAL_GROW_COMP list. Note that this item need not be a number; it can be any unique identifier. 1 2 pdbx_exptl_crystal_grow_comp.crystal_id This data item is a pointer to attribute id in category exptl_crystal in the EXPTL_CRYSTAL category. 0 pdbx_exptl_crystal_grow_sol Data items in the PDBX_EXPTL_CRYSTAL_GROW_SOL category record details about the solutions that were 'mixed' to produce the crystal. Example 1 <PDBx:pdbx_exptl_crystal_grow_solCategory> <PDBx:pdbx_exptl_crystal_grow_sol crystal_id="1" sol_id="protein"> <PDBx:pH>7.5</PDBx:pH> <PDBx:volume>0.5</PDBx:volume> <PDBx:volume_units>microliter</PDBx:volume_units> </PDBx:pdbx_exptl_crystal_grow_sol> <PDBx:pdbx_exptl_crystal_grow_sol crystal_id="1" sol_id="precipitant"> <PDBx:pH>7.3</PDBx:pH> <PDBx:volume>0.5</PDBx:volume> <PDBx:volume_units>microliter</PDBx:volume_units> </PDBx:pdbx_exptl_crystal_grow_sol> <PDBx:pdbx_exptl_crystal_grow_sol crystal_id="1" sol_id="reservoir"> <PDBx:pH>7.3</PDBx:pH> <PDBx:volume>0.5</PDBx:volume> <PDBx:volume_units>milliliter</PDBx:volume_units> </PDBx:pdbx_exptl_crystal_grow_sol> </PDBx:pdbx_exptl_crystal_grow_solCategory> 0 1 0 1 0 1 1 1 pdbx_exptl_crystal_grow_solCategory This property indicates that datablock has a category holder pdbx_exptl_crystal_grow_solCategory. pdbx_exptl_crystal_grow_solCategory This property indicates that pdbx_exptl_crystal_grow_solCategory. has a category pdbx_exptl_crystal_grow_sol. pdbx_exptl_crystal_grow_solItem Abstract datatype property for pdbx_exptl_crystal_grow_sol items. reference_to_pdbx_exptl_crystal_grow_sol cross-reference to pdbx_exptl_crystal_grow_sol. referenced_by_pdbx_exptl_crystal_grow_sol cross-reference from pdbx_exptl_crystal_grow_sol. pdbx_exptl_crystal_grow_sol.pH The pH of the solution. 7.2 pdbx_exptl_crystal_grow_sol.volume The volume of the solution. 200. 0.1 microliter milliliter nanoliter The volume units of the solution. milliliter micoliter pdbx_exptl_crystal_grow_sol.crystal_id This data item is a pointer to attribute id in category exptl_crystal in the EXPTL_CRYSTAL category. precipitant reservoir macromolecule An identifier for this solution (e.g. precipitant, reservoir, macromolecule) 0 pdbx_exptl_pd Data items in the pdbx_exptl_pd record information about powder sample preparations. 0 1 0 1 0 1 1 pdbx_exptl_pdCategory This property indicates that datablock has a category holder pdbx_exptl_pdCategory. pdbx_exptl_pdCategory This property indicates that pdbx_exptl_pdCategory. has a category pdbx_exptl_pd. pdbx_exptl_pdItem Abstract datatype property for pdbx_exptl_pd items. reference_to_pdbx_exptl_pd cross-reference to pdbx_exptl_pd. referenced_by_pdbx_exptl_pd cross-reference from pdbx_exptl_pd. pdbx_exptl_pd.spec_preparation A description of preparation steps for producing the diffraction specimen from the sample. Include any procedures related to grinding, sieving, spray drying, etc. POLYCRYSTAL SLURRY wet grinding in acetone sieved through a 44 micron (325 mesh/inch) sieve spray dried in water with 1% clay pdbx_exptl_pd.spec_preparation_pH The pH at which the powder sample was prepared. pdbx_exptl_pd.spec_preparation_pH_range The range of pH values at which the sample was prepared. Used when a point estimate of pH is not appropriate. 5.6 - 6.4 pdbx_exptl_pd.entry_id The value of attribute entry_id in category pdbx_exptl_pd uniquely identifies a record in the PDBX_EXPTL_PD category. 0 pdbx_family_group_index Data items in the PDBX_FAMILY_GROUP_INDEX category record the family membership in family groups. Example 1 - <PDBx:pdbx_family_group_indexCategory> <PDBx:pdbx_family_group_index family_prd_id="FAM_0000001" id="FGR_0000001"></PDBx:pdbx_family_group_index> <PDBx:pdbx_family_group_index family_prd_id="FAM_0000002" id="FGR_0000001"></PDBx:pdbx_family_group_index> <PDBx:pdbx_family_group_index family_prd_id="FAM_0000021" id="FGR_0000001"></PDBx:pdbx_family_group_index> <PDBx:pdbx_family_group_index family_prd_id="FAM_0000022" id="FGR_0000002"></PDBx:pdbx_family_group_index> <PDBx:pdbx_family_group_index family_prd_id="FAM_0000023" id="FGR_0000002"></PDBx:pdbx_family_group_index> </PDBx:pdbx_family_group_indexCategory> 1 1 pdbx_family_group_indexCategory This property indicates that datablock has a category holder pdbx_family_group_indexCategory. pdbx_family_group_indexCategory This property indicates that pdbx_family_group_indexCategory. has a category pdbx_family_group_index. pdbx_family_group_indexItem Abstract datatype property for pdbx_family_group_index items. reference_to_pdbx_family_group_index cross-reference to pdbx_family_group_index. referenced_by_pdbx_family_group_index cross-reference from pdbx_family_group_index. pdbx_family_group_index.family_prd_id This data item is a reference to the BIRD identifier for families. This data item is a pointer to attribute family_prd_id in category pdbx_reference_molecule_family in the pdbx_reference_molecule category. pdbx_family_group_index.id This data item is the identifier for the a group of related BIRD families. 0 pdbx_family_prd_audit Data items in the PDBX_FAMILY_PRD_AUDIT category records the status and tracking information for this family. Example 1 - <PDBx:pdbx_family_prd_auditCategory> <PDBx:pdbx_family_prd_audit action_type="Create family" date="2011-12-01" family_prd_id="FAM_0000001"> <PDBx:annotator>JY</PDBx:annotator> <PDBx:processing_site>RCSB</PDBx:processing_site> </PDBx:pdbx_family_prd_audit> <PDBx:pdbx_family_prd_audit action_type="Modify sequence" date="2011-12-05" family_prd_id="FAM_0000001"> <PDBx:annotator>MZ</PDBx:annotator> <PDBx:processing_site>RCSB</PDBx:processing_site> </PDBx:pdbx_family_prd_audit> </PDBx:pdbx_family_prd_auditCategory> 0 1 0 1 0 1 1 1 1 pdbx_family_prd_auditCategory This property indicates that datablock has a category holder pdbx_family_prd_auditCategory. pdbx_family_prd_auditCategory This property indicates that pdbx_family_prd_auditCategory. has a category pdbx_family_prd_audit. pdbx_family_prd_auditItem Abstract datatype property for pdbx_family_prd_audit items. reference_to_pdbx_family_prd_audit cross-reference to pdbx_family_prd_audit. referenced_by_pdbx_family_prd_audit cross-reference from pdbx_family_prd_audit. pdbx_family_prd_audit.annotator The initials of the annotator creating of modifying the family. JO SJ KB pdbx_family_prd_audit.details Additional details decribing this change. Revise molecule sequence. pdbx_family_prd_audit.processing_site An identifier for the wwPDB site creating or modifying the family. RCSB PDBE PDBJ BMRB PDBC Initial release Create family Add PRD Remove PRD Modify family name Modify synonyms Modify annotation Modify family classification Modify feature Modify related structures Modify molecule details Modify citation Other modification Obsolete family Modify sequence Obsolete familyt The action associated with this audit record. pdbx_family_prd_audit.date The date associated with this audit record. pdbx_family_prd_audit.family_prd_id This data item is a pointer to attribute family_prd_id in category pdbx_reference_molecule_family in the pdbx_reference_molecule category. 0 pdbx_feature_assembly Data items in the PDBX_FEATURE_ASSEMBLY category records information about properties pertaining to this structural assembly. Example 1 - Biological process for functional assembly <PDBx:pdbx_feature_assemblyCategory> <PDBx:pdbx_feature_assembly id="1"> <PDBx:assembly_id>b1</PDBx:assembly_id> <PDBx:feature>nitrogen metabolism</PDBx:feature> <PDBx:feature_assigned_by>GO</PDBx:feature_assigned_by> <PDBx:feature_citation_id>GO</PDBx:feature_citation_id> <PDBx:feature_name>biological process</PDBx:feature_name> <PDBx:feature_type>value</PDBx:feature_type> </PDBx:pdbx_feature_assembly> </PDBx:pdbx_feature_assemblyCategory> 1 1 1 1 1 1 0 1 0 1 1 1 0 1 1 1 1 pdbx_feature_assemblyCategory This property indicates that datablock has a category holder pdbx_feature_assemblyCategory. pdbx_feature_assemblyCategory This property indicates that pdbx_feature_assemblyCategory. has a category pdbx_feature_assembly. pdbx_feature_assemblyItem Abstract datatype property for pdbx_feature_assembly items. reference_to_pdbx_feature_assembly cross-reference to pdbx_feature_assembly. referenced_by_pdbx_feature_assembly cross-reference from pdbx_feature_assembly. pdbx_feature_assembly.assembly_id The value of attribute assembly_id in category pdbx_feature_assembly references an assembly definition in category STRUCT_BIOL pdbx_feature_assembly.feature The value of attribute feature_name in category pdbx_feature_assembly. pdbx_feature_assembly.feature_assigned_by attribute feature_assigned_by in category pdbx_feature_assembly identifies the individual, organization or program that assigned the feature. pdbx_feature_assembly.feature_citation_id attribute feature_citation_id in category pdbx_feature_assembly is a reference to a citation in the CITATION category pdbx_feature_assembly.feature_identifier attribute feature_identifier in category pdbx_feature_assembly_range is an additional identifier used to identify or accession this feature. pdbx_feature_assembly.feature_name attribute feature_name in category pdbx_feature_assembly identifies a feature by name. pdbx_feature_assembly.feature_software_id attribute feature_software_id in category pdbx_feature_assembly is a reference to an application described in the SOFTWARE category. value uri attribute feature_type in category pdbx_feature_assembly identifies the type of feature. pdbx_feature_assembly.id The value of attribute id in category pdbx_feature_assembly uniquely identifies a feature in the PDBX_FEATURE_ASSEMBLY category. 0 pdbx_feature_domain Data items in the PDBX_FEATURE_DOMAIN category records information about properties pertaining to this structure domain. Example 1 - SCOP data for PDB Entry 1KIP domain d1kipa_ <PDBx:pdbx_feature_domainCategory> <PDBx:pdbx_feature_domain id="1"> <PDBx:domain_id>d1kipa_</PDBx:domain_id> <PDBx:feature>All beta proteins</PDBx:feature> <PDBx:feature_assigned_by>SCOP</PDBx:feature_assigned_by> <PDBx:feature_citation_id>scop</PDBx:feature_citation_id> <PDBx:feature_name>class</PDBx:feature_name> <PDBx:feature_type>value</PDBx:feature_type> </PDBx:pdbx_feature_domain> <PDBx:pdbx_feature_domain id="2"> <PDBx:domain_id>d1kipa_</PDBx:domain_id> <PDBx:feature>Immunoglobulin-like beta-sandwich</PDBx:feature> <PDBx:feature_assigned_by>SCOP</PDBx:feature_assigned_by> <PDBx:feature_citation_id>scop</PDBx:feature_citation_id> <PDBx:feature_name>fold</PDBx:feature_name> <PDBx:feature_type>value</PDBx:feature_type> </PDBx:pdbx_feature_domain> <PDBx:pdbx_feature_domain id="3"> <PDBx:domain_id>d1kipa_</PDBx:domain_id> <PDBx:feature>Immunoglobulin</PDBx:feature> <PDBx:feature_assigned_by>SCOP</PDBx:feature_assigned_by> <PDBx:feature_citation_id>scop</PDBx:feature_citation_id> <PDBx:feature_name>superfamily</PDBx:feature_name> <PDBx:feature_type>value</PDBx:feature_type> </PDBx:pdbx_feature_domain> <PDBx:pdbx_feature_domain id="4"> <PDBx:domain_id>d1kipa_</PDBx:domain_id> <PDBx:feature>V set domains (antibody variable domain-like)</PDBx:feature> <PDBx:feature_assigned_by>SCOP</PDBx:feature_assigned_by> <PDBx:feature_citation_id>scop</PDBx:feature_citation_id> <PDBx:feature_name>family</PDBx:feature_name> <PDBx:feature_type>value</PDBx:feature_type> </PDBx:pdbx_feature_domain> <PDBx:pdbx_feature_domain id="5"> <PDBx:domain_id>d1kipa_</PDBx:domain_id> <PDBx:feature>Immunoglobulin light chain kappa variable domain</PDBx:feature> <PDBx:feature_assigned_by>SCOP</PDBx:feature_assigned_by> <PDBx:feature_citation_id>scop</PDBx:feature_citation_id> <PDBx:feature_name>domain</PDBx:feature_name> <PDBx:feature_type>value</PDBx:feature_type> </PDBx:pdbx_feature_domain> <PDBx:pdbx_feature_domain id="6"> <PDBx:domain_id>d1kipa_</PDBx:domain_id> <PDBx:feature>Mouse (Mus musculus), cluster 4</PDBx:feature> <PDBx:feature_assigned_by>SCOP</PDBx:feature_assigned_by> <PDBx:feature_citation_id>scop</PDBx:feature_citation_id> <PDBx:feature_name>species</PDBx:feature_name> <PDBx:feature_type>value</PDBx:feature_type> </PDBx:pdbx_feature_domain> </PDBx:pdbx_feature_domainCategory> 1 1 1 1 1 1 0 1 0 1 1 1 0 1 1 1 1 pdbx_feature_domainCategory This property indicates that datablock has a category holder pdbx_feature_domainCategory. pdbx_feature_domainCategory This property indicates that pdbx_feature_domainCategory. has a category pdbx_feature_domain. pdbx_feature_domainItem Abstract datatype property for pdbx_feature_domain items. reference_to_pdbx_feature_domain cross-reference to pdbx_feature_domain. referenced_by_pdbx_feature_domain cross-reference from pdbx_feature_domain. pdbx_feature_domain.domain_id The value of attribute id in category pdbx_feature_domain references a domain definition in category PDBX_DOMAIN. pdbx_feature_domain.feature The value of attribute feature_name in category pdbx_feature_domain. pdbx_feature_domain.feature_assigned_by attribute feature_assigned_by in category pdbx_feature_domain identifies the individual, organization or program that assigned the feature. pdbx_feature_domain.feature_citation_id attribute feature_citation_id in category pdbx_feature_domain is a reference to a citation in the CITATION category. pdbx_feature_domain.feature_identifier attribute feature_identifier in category pdbx_feature_domain is an additional identifier used to identify or accession this feature. pdbx_feature_domain.feature_name attribute feature_name in category pdbx_feature_domain identifies a feature by name. pdbx_feature_domain.feature_software_id attribute feature_software_id in category pdbx_feature_domain is a reference to an application described in the SOFTWARE category. value uri attribute feature_type in category pdbx_feature_domain identifies the type of feature. pdbx_feature_domain.id The value of attribute id in category pdbx_feature_domain uniquely identifies a feature in the PDBX_FEATURE_DOMAIN category. 0 pdbx_feature_entry Data items in the PDBX_FEATURE_ENTRY category records information about properties pertaining to this structure entry. Example 1 - Gene Ontology data by entry <PDBx:pdbx_feature_entryCategory> <PDBx:pdbx_feature_entry id="1"> <PDBx:feature>DNA binding activity</PDBx:feature> <PDBx:feature_assigned_by>GO</PDBx:feature_assigned_by> <PDBx:feature_citation_id>GO</PDBx:feature_citation_id> <PDBx:feature_name>molecular function</PDBx:feature_name> <PDBx:feature_type>value</PDBx:feature_type> </PDBx:pdbx_feature_entry> <PDBx:pdbx_feature_entry id="2"> <PDBx:feature>regulation of transcription, DNA-dependent</PDBx:feature> <PDBx:feature_assigned_by>GO</PDBx:feature_assigned_by> <PDBx:feature_citation_id>GO</PDBx:feature_citation_id> <PDBx:feature_name>biological process</PDBx:feature_name> <PDBx:feature_type>value</PDBx:feature_type> </PDBx:pdbx_feature_entry> </PDBx:pdbx_feature_entryCategory> 1 1 1 1 0 1 0 1 1 1 0 1 1 1 1 pdbx_feature_entryCategory This property indicates that datablock has a category holder pdbx_feature_entryCategory. pdbx_feature_entryCategory This property indicates that pdbx_feature_entryCategory. has a category pdbx_feature_entry. pdbx_feature_entryItem Abstract datatype property for pdbx_feature_entry items. reference_to_pdbx_feature_entry cross-reference to pdbx_feature_entry. referenced_by_pdbx_feature_entry cross-reference from pdbx_feature_entry. pdbx_feature_entry.feature The value of attribute feature_name in category pdbx_feature_entry. pdbx_feature_entry.feature_assigned_by attribute feature_assigned_by in category pdbx_feature_entry identifies the individual, organization or program that assigned the feature. pdbx_feature_entry.feature_citation_id attribute feature_citation_id in category pdbx_feature_entry is a reference to a citation in the CITATION category pdbx_feature_entry.feature_identifier attribute feature_identifier in category pdbx_feature_entry is an additional identifier used to identify or accession this feature. pdbx_feature_entry.feature_name attribute feature_name in category pdbx_feature_entry identifies a feature by name. pdbx_feature_entry.feature_software_id attribute feature_software_id in category pdbx_feature_entry is a reference to an application described in the SOFTWARE category. value uri attribute feature_type in category pdbx_feature_entry identifies the type of feature. pdbx_feature_entry.id The value of attribute id in category pdbx_feature_entry uniquely identifies a feature in the PDBX_FEATURE_ENTRY category. 0 pdbx_feature_monomer Data items in the PDBX_FEATURE_MONOMER category records information about properties pertaining to particular monomers in this structure. Example 1 - <PDBx:pdbx_feature_monomerCategory> <PDBx:pdbx_feature_monomer id="1"> <PDBx:feature>129.4</PDBx:feature> <PDBx:feature_assigned_by>POPS</PDBx:feature_assigned_by> <PDBx:feature_citation_id>pops</PDBx:feature_citation_id> <PDBx:feature_name>SASA</PDBx:feature_name> <PDBx:feature_type>value</PDBx:feature_type> <PDBx:label_alt_id xsi:nil="true" /> <PDBx:label_asym_id>A</PDBx:label_asym_id> <PDBx:label_comp_id>ASP</PDBx:label_comp_id> <PDBx:label_seq_id>1</PDBx:label_seq_id> </PDBx:pdbx_feature_monomer> <PDBx:pdbx_feature_monomer id="1"> <PDBx:feature>35.5</PDBx:feature> <PDBx:feature_assigned_by>POPS</PDBx:feature_assigned_by> <PDBx:feature_citation_id>pops</PDBx:feature_citation_id> <PDBx:feature_name>SASA</PDBx:feature_name> <PDBx:feature_type>value</PDBx:feature_type> <PDBx:label_alt_id xsi:nil="true" /> <PDBx:label_asym_id>A</PDBx:label_asym_id> <PDBx:label_comp_id>ILE</PDBx:label_comp_id> <PDBx:label_seq_id>2</PDBx:label_seq_id> </PDBx:pdbx_feature_monomer> <PDBx:pdbx_feature_monomer id="1"> <PDBx:feature>87.2</PDBx:feature> <PDBx:feature_assigned_by>POPS</PDBx:feature_assigned_by> <PDBx:feature_citation_id>pops</PDBx:feature_citation_id> <PDBx:feature_name>SASA</PDBx:feature_name> <PDBx:feature_type>value</PDBx:feature_type> <PDBx:label_alt_id xsi:nil="true" /> <PDBx:label_asym_id>A</PDBx:label_asym_id> <PDBx:label_comp_id>VAL</PDBx:label_comp_id> <PDBx:label_seq_id>3</PDBx:label_seq_id> </PDBx:pdbx_feature_monomer> </PDBx:pdbx_feature_monomerCategory> 0 1 0 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 pdbx_feature_monomerCategory This property indicates that datablock has a category holder pdbx_feature_monomerCategory. pdbx_feature_monomerCategory This property indicates that pdbx_feature_monomerCategory. has a category pdbx_feature_monomer. pdbx_feature_monomerItem Abstract datatype property for pdbx_feature_monomer items. reference_to_pdbx_feature_monomer cross-reference to pdbx_feature_monomer. referenced_by_pdbx_feature_monomer cross-reference from pdbx_feature_monomer. pdbx_feature_monomer.auth_asym_id A component of the identifier for the monomer. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_feature_monomer.auth_comp_id A component of the identifier for the monomer. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_feature_monomer.auth_seq_id A component of the identifier for the monomer. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_feature_monomer.feature The value of attribute feature_name in category pdbx_feature_monomer. pdbx_feature_monomer.feature_assigned_by attribute feature_assigned_by in category pdbx_feature_monomer identifies the individual, organization or program that assigned the feature. pdbx_feature_monomer.feature_citation_id attribute feature_citation_id in category pdbx_feature_monomer is a reference to a citation in the CITATION category. pdbx_feature_monomer.feature_identifier attribute feature_identifier in category pdbx_feature_monomer is an additional identifier used to identify or accession this feature. pdbx_feature_monomer.feature_name attribute feature_name in category pdbx_feature_monomer identifies a feature by name. pdbx_feature_monomer.feature_software_id attribute feature_software_id in category pdbx_feature_monomer is a reference to an application described in the SOFTWARE category. value uri attribute feature_type in category pdbx_feature_monomer identifies the type of feature. pdbx_feature_monomer.label_alt_id A component of the identifier for the monomer. This data item is a pointer to attribute id in category atom_sites_alt in the ATOM_SITES_ALT category. pdbx_feature_monomer.label_asym_id A component of the identifier for the monomer. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. pdbx_feature_monomer.label_comp_id A component of the identifier for the monomer. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. pdbx_feature_monomer.label_seq_id A component of the identifier for the monomer. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. pdbx_feature_monomer.id The value of attribute id in category pdbx_feature_monomer uniquely identifies a feature in the PDBX_FEATURE_MONOMER category. 0 pdbx_feature_sequence_range Data items in the PDBX_FEATURE_SEQUENCE_RANGE category records information about properties pertaining to this structure sequence_range. Example 1 - Secondary structure computed by program DSSP. <PDBx:pdbx_feature_sequence_rangeCategory> <PDBx:pdbx_feature_sequence_range id="1"> <PDBx:feature>4-helix (alpha-helix)</PDBx:feature> <PDBx:feature_assigned_by>DSSP</PDBx:feature_assigned_by> <PDBx:feature_name>secondary structure</PDBx:feature_name> <PDBx:feature_software_id>DSSP</PDBx:feature_software_id> <PDBx:feature_type>value</PDBx:feature_type> <PDBx:seq_range_id>H1</PDBx:seq_range_id> </PDBx:pdbx_feature_sequence_range> <PDBx:pdbx_feature_sequence_range id="2"> <PDBx:feature>hydrogen-bonded turn in beta-ladder</PDBx:feature> <PDBx:feature_assigned_by>DSSP</PDBx:feature_assigned_by> <PDBx:feature_name>secondary structure</PDBx:feature_name> <PDBx:feature_software_id>DSSP</PDBx:feature_software_id> <PDBx:feature_type>value</PDBx:feature_type> <PDBx:seq_range_id>T1</PDBx:seq_range_id> </PDBx:pdbx_feature_sequence_range> </PDBx:pdbx_feature_sequence_rangeCategory> 1 1 1 1 0 1 0 1 1 1 0 1 1 1 1 1 1 pdbx_feature_sequence_rangeCategory This property indicates that datablock has a category holder pdbx_feature_sequence_rangeCategory. pdbx_feature_sequence_rangeCategory This property indicates that pdbx_feature_sequence_rangeCategory. has a category pdbx_feature_sequence_range. pdbx_feature_sequence_rangeItem Abstract datatype property for pdbx_feature_sequence_range items. reference_to_pdbx_feature_sequence_range cross-reference to pdbx_feature_sequence_range. referenced_by_pdbx_feature_sequence_range cross-reference from pdbx_feature_sequence_range. pdbx_feature_sequence_range.feature The value of attribute feature_name in category pdbx_feature_sequence_range. pdbx_feature_sequence_range.feature_assigned_by attribute feature_assigned_by in category pdbx_feature_sequence_range identifies the individual, organization or program that assigned the feature. pdbx_feature_sequence_range.feature_citation_id attribute feature_citation_id in category pdbx_feature_sequence_range is a reference to a citation in the CITATION category pdbx_feature_sequence_range.feature_identifier attribute feature_identifier in category pdbx_feature_sequence_range is an additional identifier used to identify or accession this feature. pdbx_feature_sequence_range.feature_name attribute feature_name in category pdbx_feature_sequence_range identifies a feature by name. pdbx_feature_sequence_range.feature_software_id attribute feature_software_id in category pdbx_feature_sequence_range is a reference to an application descripted in the SOFTWARE category. value uri attribute feature_type in category pdbx_feature_sequence_range identifies the type of feature. pdbx_feature_sequence_range.seq_range_id The value of attribute seq_range_id in category pdbx_feature_sequence_range references a sequence_range definition in category PDBX_SEQUENCE_RANGE. pdbx_feature_sequence_range.id The value of attribute id in category pdbx_feature_sequence_range uniquely identifies a feature in the PDBX_FEATURE_SEQUENCE_RANGE category 0 pdbx_helical_symmetry Data items in the PDBX_HELICAL_SYMMETRY category record details about the helical symmetry group associated with this entry. Example 1 - <PDBx:pdbx_helical_symmetryCategory> <PDBx:pdbx_helical_symmetry entry_id="1ABC"> <PDBx:circular_symmetry>1</PDBx:circular_symmetry> <PDBx:dyad_axis>no</PDBx:dyad_axis> <PDBx:n_subunits_divisor>1</PDBx:n_subunits_divisor> <PDBx:number_of_operations>35</PDBx:number_of_operations> <PDBx:rise_per_n_subunits>6.10</PDBx:rise_per_n_subunits> <PDBx:rotation_per_n_subunits>131.84</PDBx:rotation_per_n_subunits> </PDBx:pdbx_helical_symmetry> </PDBx:pdbx_helical_symmetryCategory> 1 1 1 1 1 1 1 1 1 1 1 1 1 pdbx_helical_symmetryCategory This property indicates that datablock has a category holder pdbx_helical_symmetryCategory. pdbx_helical_symmetryCategory This property indicates that pdbx_helical_symmetryCategory. has a category pdbx_helical_symmetry. pdbx_helical_symmetryItem Abstract datatype property for pdbx_helical_symmetry items. reference_to_pdbx_helical_symmetry cross-reference to pdbx_helical_symmetry. referenced_by_pdbx_helical_symmetry cross-reference from pdbx_helical_symmetry. pdbx_helical_symmetry.circular_symmetry Rotational n-fold symmetry about the helical axis. no yes Two-fold symmetry perpendicular to the helical axis. pdbx_helical_symmetry.n_subunits_divisor Number of subunits used in the calculation of rise and rotation. pdbx_helical_symmetry.number_of_operations Number of operations. pdbx_helical_symmetry.rise_per_n_subunits Angular rotation (degrees) in N subunits pdbx_helical_symmetry.rotation_per_n_subunits Angular rotation (degrees) in N subunits pdbx_helical_symmetry.entry_id This data item is a pointer to attribute id in category entry in the ENTRY category. 0 pdbx_helical_symmetry_depositor_info Data items in the PDBX_HELICAL_SYMMETRY_DEPOSITOR_INFO category capture depositor provided information related to the archival cateogory PDBX_HELICAL_SYMMETRY. Example 1 - <PDBx:pdbx_helical_symmetry_depositor_infoCategory> <PDBx:pdbx_helical_symmetry_depositor_info entry_id="1ABC"> <PDBx:circular_symmetry>1</PDBx:circular_symmetry> <PDBx:dyad_axis>no</PDBx:dyad_axis> <PDBx:n_subunits_divisor>1</PDBx:n_subunits_divisor> <PDBx:number_of_operations>35</PDBx:number_of_operations> <PDBx:rise_per_n_subunits>6.10</PDBx:rise_per_n_subunits> <PDBx:rotation_per_n_subunits>131.84</PDBx:rotation_per_n_subunits> </PDBx:pdbx_helical_symmetry_depositor_info> </PDBx:pdbx_helical_symmetry_depositor_infoCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 pdbx_helical_symmetry_depositor_infoCategory This property indicates that datablock has a category holder pdbx_helical_symmetry_depositor_infoCategory. pdbx_helical_symmetry_depositor_infoCategory This property indicates that pdbx_helical_symmetry_depositor_infoCategory. has a category pdbx_helical_symmetry_depositor_info. pdbx_helical_symmetry_depositor_infoItem Abstract datatype property for pdbx_helical_symmetry_depositor_info items. reference_to_pdbx_helical_symmetry_depositor_info cross-reference to pdbx_helical_symmetry_depositor_info. referenced_by_pdbx_helical_symmetry_depositor_info cross-reference from pdbx_helical_symmetry_depositor_info. pdbx_helical_symmetry_depositor_info.circular_symmetry Rotational n-fold symmetry about the helical axis. no yes Two-fold symmetry perpendicular to the helical axis. pdbx_helical_symmetry_depositor_info.n_subunits_divisor Number of subunits used in the calculation of rise and rotation. pdbx_helical_symmetry_depositor_info.number_of_operations Number of operations. pdbx_helical_symmetry_depositor_info.rise_per_n_subunits Angular rotation (degrees) in N subunits pdbx_helical_symmetry_depositor_info.rotation_per_n_subunits Angular rotation (degrees) in N subunits Y N A flag to indicate that this data is relevant to the current entry pdbx_helical_symmetry_depositor_info.entry_id This data item is a pointer to attribute id in category entry in the ENTRY category. 0 pdbx_hybrid Data items in the PDBX_HYBRID category are used to describe the chimeric characteristics of a DNA/RNA structure. Example 1 - based on NDB entry AHJ068 <PDBx:pdbx_hybridCategory> <PDBx:pdbx_hybrid id="1"> <PDBx:residue_names>G01 C02</PDBx:residue_names> <PDBx:strand_id>A</PDBx:strand_id> <PDBx:sugar_name>R</PDBx:sugar_name> </PDBx:pdbx_hybrid> <PDBx:pdbx_hybrid id="2"> <PDBx:residue_names>G01 C02</PDBx:residue_names> <PDBx:strand_id>B</PDBx:strand_id> <PDBx:sugar_name>R</PDBx:sugar_name> </PDBx:pdbx_hybrid> <PDBx:pdbx_hybrid id="3"> <PDBx:residue_names>G03 T04 A05 T06 A07 C08 G09 C10</PDBx:residue_names> <PDBx:strand_id>A</PDBx:strand_id> <PDBx:sugar_name>D</PDBx:sugar_name> </PDBx:pdbx_hybrid> <PDBx:pdbx_hybrid id="4"> <PDBx:residue_names>G03 T04 A05 T06 A07 C08 G09 C10</PDBx:residue_names> <PDBx:strand_id>B</PDBx:strand_id> <PDBx:sugar_name>D</PDBx:sugar_name> </PDBx:pdbx_hybrid> </PDBx:pdbx_hybridCategory> 1 1 1 1 1 1 1 pdbx_hybridCategory This property indicates that datablock has a category holder pdbx_hybridCategory. pdbx_hybridCategory This property indicates that pdbx_hybridCategory. has a category pdbx_hybrid. pdbx_hybridItem Abstract datatype property for pdbx_hybrid items. reference_to_pdbx_hybrid cross-reference to pdbx_hybrid. referenced_by_pdbx_hybrid cross-reference from pdbx_hybrid. pdbx_hybrid.residue_names List of residues + number (see example) which have the same sugar group in a particular strand. C01 C02 C03 pdbx_hybrid.strand_id Strand id. A pdbx_hybrid.sugar_name Name of sugar group of residue. deoxyribonuclease D ribonuclease R arabinose ARA pdbx_hybrid.id ID code. 1 0 pdbx_inhibitor_info Data items in the PDBX_INHIBITOR_INFO category are still used until the 'entity' categories are entered into the database, even though the inhibitor is repeated. Example 1 - based on NDB entry ... <PDBx:pdbx_inhibitor_infoCategory> <PDBx:pdbx_inhibitor_info id="1"> <PDBx:name>N-ACETYL-DEOXYTHYMIDINE</PDBx:name> <PDBx:num_per_asym_unit>1</PDBx:num_per_asym_unit> </PDBx:pdbx_inhibitor_info> </PDBx:pdbx_inhibitor_infoCategory> 1 1 1 1 1 pdbx_inhibitor_infoCategory This property indicates that datablock has a category holder pdbx_inhibitor_infoCategory. pdbx_inhibitor_infoCategory This property indicates that pdbx_inhibitor_infoCategory. has a category pdbx_inhibitor_info. pdbx_inhibitor_infoItem Abstract datatype property for pdbx_inhibitor_info items. reference_to_pdbx_inhibitor_info cross-reference to pdbx_inhibitor_info. referenced_by_pdbx_inhibitor_info cross-reference from pdbx_inhibitor_info. pdbx_inhibitor_info.name Name of inhibitor. N-ACETYL-DEOXYTHYMIDINE ADP pdbx_inhibitor_info.num_per_asym_unit Number of inhibitor molecules per asymmetric unit. 1 pdbx_inhibitor_info.id Serial number. 1 0 pdbx_initial_refinement_model Data items in the pdbx_initial_refinement_model record the starting model(s) used in structure determination. Example 1 - hypothetical example <PDBx:pdbx_initial_refinement_modelCategory> <PDBx:pdbx_initial_refinement_model id="1"> <PDBx:accession_code>3LTQ</PDBx:accession_code> <PDBx:entity_id_list>1</PDBx:entity_id_list> <PDBx:source_name>PDB</PDBx:source_name> <PDBx:type>experimental model</PDBx:type> </PDBx:pdbx_initial_refinement_model> </PDBx:pdbx_initial_refinement_modelCategory> 0 1 0 1 0 1 0 1 1 1 1 pdbx_initial_refinement_modelCategory This property indicates that datablock has a category holder pdbx_initial_refinement_modelCategory. pdbx_initial_refinement_modelCategory This property indicates that pdbx_initial_refinement_modelCategory. has a category pdbx_initial_refinement_model. pdbx_initial_refinement_modelItem Abstract datatype property for pdbx_initial_refinement_model items. reference_to_pdbx_initial_refinement_model cross-reference to pdbx_initial_refinement_model. referenced_by_pdbx_initial_refinement_model cross-reference from pdbx_initial_refinement_model. pdbx_initial_refinement_model.accession_code This item identifies an accession code of the resource where the initial model is used pdbx_initial_refinement_model.details A description of special aspects of the initial model pdbx_initial_refinement_model.entity_id_list A comma separated list of entities reflecting the initial model used for refinement PDB AlphaFold Robetta RoseTTAFold ModelArchive SwissModel Modeller ITasser PDB-Dev PHYRE InsightII Other This item identifies the resource of initial model used for refinement in silico model experimental model integrative model other This item describes the type of the initial model was generated pdbx_initial_refinement_model.id A unique identifier for the starting model record. 0 pdbx_investigation The PDBX_INVESTIGATION category provides a information of an investigation associated with this file. Example 1 <PDBx:pdbx_investigationCategory> <PDBx:pdbx_investigation id="1"> <PDBx:resource_accession>FRAG_001</PDBx:resource_accession> <PDBx:resource_name>PDB</PDBx:resource_name> <PDBx:type>Fragment Screening</PDBx:type> </PDBx:pdbx_investigation> </PDBx:pdbx_investigationCategory> 0 1 1 1 1 1 1 1 1 pdbx_investigationCategory This property indicates that datablock has a category holder pdbx_investigationCategory. pdbx_investigationCategory This property indicates that pdbx_investigationCategory. has a category pdbx_investigation. pdbx_investigationItem Abstract datatype property for pdbx_investigation items. reference_to_pdbx_investigation cross-reference to pdbx_investigation. referenced_by_pdbx_investigation cross-reference from pdbx_investigation. pdbx_investigation.details Additional details relevant to the investigation. pdbx_investigation.resource_accession The accession used to identify this investigation FRAG_001 PDB BMRB EMDB The name of the resource archiving this investigation PDB Fragment Screening Crystallization Screening Describes the type of investigation. Fragment Screening pdbx_investigation.id Uniquely identifies an investigation 1 0 pdbx_ion_info Data items in the PDBX_ION_INFO category are still used until the 'entity' categories are entered into the database, even though the information is repeated. Example 1 - based on NDB entry DDH048 <PDBx:pdbx_ion_infoCategory> <PDBx:pdbx_ion_info id="1"> <PDBx:name>MG</PDBx:name> <PDBx:numb_per_asym_unit>3</PDBx:numb_per_asym_unit> </PDBx:pdbx_ion_info> </PDBx:pdbx_ion_infoCategory> 1 1 1 1 1 pdbx_ion_infoCategory This property indicates that datablock has a category holder pdbx_ion_infoCategory. pdbx_ion_infoCategory This property indicates that pdbx_ion_infoCategory. has a category pdbx_ion_info. pdbx_ion_infoItem Abstract datatype property for pdbx_ion_info items. reference_to_pdbx_ion_info cross-reference to pdbx_ion_info. referenced_by_pdbx_ion_info cross-reference from pdbx_ion_info. pdbx_ion_info.name Name of ion. MG pdbx_ion_info.numb_per_asym_unit Number of ion molecules per asymmetric unit. 1 2 3 pdbx_ion_info.id Serial number. 1 0 pdbx_linked_entity Data items in the PDBX_LINKED_ENTITY category record information about molecules composed of linked entities. Example: 1 Actinomycin <PDBx:pdbx_linked_entityCategory> <PDBx:pdbx_linked_entity linked_entity_id="L1"> <PDBx:class>polypeptide antibiotic</PDBx:class> <PDBx:name>Actinomycin D</PDBx:name> <PDBx:prd_id>PRD_000001</PDBx:prd_id> <PDBx:type>Antitumor Antibiotic</PDBx:type> </PDBx:pdbx_linked_entity> </PDBx:pdbx_linked_entityCategory> 0 1 0 1 0 1 0 1 0 1 1 pdbx_linked_entityCategory This property indicates that datablock has a category holder pdbx_linked_entityCategory. pdbx_linked_entityCategory This property indicates that pdbx_linked_entityCategory. has a category pdbx_linked_entity. pdbx_linked_entityItem Abstract datatype property for pdbx_linked_entity items. reference_to_pdbx_linked_entity cross-reference to pdbx_linked_entity. referenced_by_pdbx_linked_entity cross-reference from pdbx_linked_entity. pdbx_linked_entity.class Broadly defines the function of this molecule. pdbx_linked_entity.description Description of this molecule. pdbx_linked_entity.name A name of the molecule. thiostrepton pdbx_linked_entity.prd_id The identifier used by the PDB corresponding to the chemical definition for the molecule. PRD_000001 pdbx_linked_entity.type Defines the structural classification of this molecule. peptide-like macrolide pdbx_linked_entity.linked_entity_id The value of attribute linked_entity_id in category pdbx_linked_entity is the unique identifier for the molecule represented as a collection of linked entities. 0 pdbx_linked_entity_instance_list Data items in the PDBX_LINKED_ENTITY_INSTANCE_LIST category identify instance molecules represented as linked entities within an entry. Example 1 - <PDBx:pdbx_linked_entity_instance_listCategory> <PDBx:pdbx_linked_entity_instance_list asym_id="X" instance_id="1" linked_entity_id="L1"></PDBx:pdbx_linked_entity_instance_list> <PDBx:pdbx_linked_entity_instance_list asym_id="Y" instance_id="1" linked_entity_id="L1"></PDBx:pdbx_linked_entity_instance_list> <PDBx:pdbx_linked_entity_instance_list asym_id="Z" instance_id="1" linked_entity_id="L1"></PDBx:pdbx_linked_entity_instance_list> </PDBx:pdbx_linked_entity_instance_listCategory> 1 1 1 pdbx_linked_entity_instance_listCategory This property indicates that datablock has a category holder pdbx_linked_entity_instance_listCategory. pdbx_linked_entity_instance_listCategory This property indicates that pdbx_linked_entity_instance_listCategory. has a category pdbx_linked_entity_instance_list. pdbx_linked_entity_instance_listItem Abstract datatype property for pdbx_linked_entity_instance_list items. reference_to_pdbx_linked_entity_instance_list cross-reference to pdbx_linked_entity_instance_list. referenced_by_pdbx_linked_entity_instance_list cross-reference from pdbx_linked_entity_instance_list. pdbx_linked_entity_instance_list.asym_id A reference to attribute id in category struct_asym in the STRUCT_ASYM category. A B pdbx_linked_entity_instance_list.instance_id The value of attribute instance_id in category pdbx_linked_entity_instance_list is identifies a particular molecule instance within an entry. pdbx_linked_entity_instance_list.linked_entity_id The value of attribute linked_entity_id in category pdbx_linked_entity_instance_list is a reference to the identifier for a molecule represented as a linked entity. 0 pdbx_linked_entity_link_list Data items in the PDBX_LINKED_ENTITY_LINK_LIST category give details about the linkages with molecules represented as linked entities. Example 1 - quinoxaline <PDBx:pdbx_linked_entity_link_listCategory> <PDBx:pdbx_linked_entity_link_list link_id="1" linked_entity_id="L1"> <PDBx:atom_id_1>N</PDBx:atom_id_1> <PDBx:atom_id_2>C</PDBx:atom_id_2> <PDBx:comp_id_1>DSN</PDBx:comp_id_1> <PDBx:comp_id_2>QUI</PDBx:comp_id_2> <PDBx:component_1>1</PDBx:component_1> <PDBx:component_2>2</PDBx:component_2> <PDBx:entity_id_1>1</PDBx:entity_id_1> <PDBx:entity_id_2>2</PDBx:entity_id_2> <PDBx:entity_seq_num_1>1</PDBx:entity_seq_num_1> <PDBx:entity_seq_num_2 xsi:nil="true" /> <PDBx:link_class>PN</PDBx:link_class> <PDBx:value_order>single</PDBx:value_order> </PDBx:pdbx_linked_entity_link_list> <PDBx:pdbx_linked_entity_link_list link_id="2" linked_entity_id="L1"> <PDBx:atom_id_1>N</PDBx:atom_id_1> <PDBx:atom_id_2>C</PDBx:atom_id_2> <PDBx:comp_id_1>DSN</PDBx:comp_id_1> <PDBx:comp_id_2>QUI</PDBx:comp_id_2> <PDBx:component_1>1</PDBx:component_1> <PDBx:component_2>3</PDBx:component_2> <PDBx:entity_id_1>1</PDBx:entity_id_1> <PDBx:entity_id_2>3</PDBx:entity_id_2> <PDBx:entity_seq_num_1>5</PDBx:entity_seq_num_1> <PDBx:entity_seq_num_2 xsi:nil="true" /> <PDBx:link_class>PN</PDBx:link_class> <PDBx:value_order>single</PDBx:value_order> </PDBx:pdbx_linked_entity_link_list> </PDBx:pdbx_linked_entity_link_listCategory> 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 0 1 0 1 0 1 0 1 1 1 pdbx_linked_entity_link_listCategory This property indicates that datablock has a category holder pdbx_linked_entity_link_listCategory. pdbx_linked_entity_link_listCategory This property indicates that pdbx_linked_entity_link_listCategory. has a category pdbx_linked_entity_link_list. pdbx_linked_entity_link_listItem Abstract datatype property for pdbx_linked_entity_link_list items. reference_to_pdbx_linked_entity_link_list cross-reference to pdbx_linked_entity_link_list. referenced_by_pdbx_linked_entity_link_list cross-reference from pdbx_linked_entity_link_list. pdbx_linked_entity_link_list.atom_id_1 The atom identifier/name in the first of the two entities containing the linkage. pdbx_linked_entity_link_list.atom_id_2 The atom identifier/name in the second of the two entities containing the linkage. pdbx_linked_entity_link_list.comp_id_1 The component identifier in the first of the two entities containing the linkage. For polymer entities, this data item is a pointer to attribute mon_id in category entity_poly_seq in the ENTITY_POLY_SEQ category. For non-polymer entities, this data item is a pointer to attribute id in category chem_comp in the CHEM_COMP category. pdbx_linked_entity_link_list.comp_id_2 The component identifier in the second of the two entities containing the linkage. For polymer entities, this data item is a pointer to attribute mon_id in category entity_poly_seq in the ENTITY_POLY_SEQ category. For non-polymer entities, this data item is a pointer to attribute id in category chem_comp in the CHEM_COMP category. pdbx_linked_entity_link_list.component_1 The entity component identifier for the first of two entities containing the linkage. pdbx_linked_entity_link_list.component_2 The entity component identifier for the second of two entities containing the linkage. pdbx_linked_entity_link_list.details A description of special aspects of a linkage between these entities in this molecule. pdbx_linked_entity_link_list.entity_id_1 The entity id of the first of the two entities joined by the linkage. This data item is a pointer to attribute entity_id in category pdbx_linked_entity_list in the PDBX_LINKED_ENTITY_LIST category. pdbx_linked_entity_link_list.entity_id_2 The entity id of the second of the two entities joined by the linkage. This data item is a pointer to attribute entity_id in category pdbx_linked_entity_list in the PDBX_LINKED_ENTITY_LIST category. pdbx_linked_entity_link_list.entity_seq_num_1 For a polymer entity, the sequence number in the first of the two entities containing the linkage. This data item is a pointer to attribute num in category entity_poly_seq in the ENTITY_POLY_SEQ category. pdbx_linked_entity_link_list.entity_seq_num_2 For a polymer entity, the sequence number in the second of the two entities containing the linkage. This data item is a pointer to attribute num in category entity_poly_seq in the ENTITY_POLY_SEQ category. PP PN NP NN A code indicating the entity types involved in the linkage. sing doub trip quad arom poly delo pi The bond order target for the chemical linkage. pdbx_linked_entity_link_list.link_id The value of attribute link_id in category pdbx_linked_entity_link_list uniquely identifies linkages between entities with a molecule. pdbx_linked_entity_link_list.linked_entity_id The value of attribute linked_entity_id in category pdbx_linked_entity_link_list is a reference attribute linked_entity_id in category pdbx_linked_entity_list in the PDBX_LINKED_ENTITY_LIST category. 0 pdbx_linked_entity_list Data items in the PDBX_LINKED_ENTITY_LIST category record the list of entity constituents for this molecule. Example: 1 <PDBx:pdbx_linked_entity_listCategory> <PDBx:pdbx_linked_entity_list component_id="1" entity_id="1" linked_entity_id="L1"></PDBx:pdbx_linked_entity_list> <PDBx:pdbx_linked_entity_list component_id="2" entity_id="2" linked_entity_id="L1"></PDBx:pdbx_linked_entity_list> <PDBx:pdbx_linked_entity_list component_id="3" entity_id="3" linked_entity_id="L1"></PDBx:pdbx_linked_entity_list> </PDBx:pdbx_linked_entity_listCategory> 0 1 1 1 1 pdbx_linked_entity_listCategory This property indicates that datablock has a category holder pdbx_linked_entity_listCategory. pdbx_linked_entity_listCategory This property indicates that pdbx_linked_entity_listCategory. has a category pdbx_linked_entity_list. pdbx_linked_entity_listItem Abstract datatype property for pdbx_linked_entity_list items. reference_to_pdbx_linked_entity_list cross-reference to pdbx_linked_entity_list. referenced_by_pdbx_linked_entity_list cross-reference from pdbx_linked_entity_list. pdbx_linked_entity_list.details Additional details about this entity within this molecule. pdbx_linked_entity_list.component_id The component number of this entity within the molecule. pdbx_linked_entity_list.entity_id The value of attribute ref_entity_id in category pdbx_linked_entity_list is a unique identifier the a constituent entity within this reference molecule. pdbx_linked_entity_list.linked_entity_id The value of attribute linked_entity_id in category pdbx_linked_entity_list is a reference attribute linked_entity_id in category pdbx_linked_entity in the PDBX_LINKED_ENTITY category. 0 pdbx_missing_atom_nonpoly Data items in the PDBX_MISSING_ATOM_NONPOLY category list the atoms missing in nonpolymer residues. This is a completely derived category. Do not edit. 1 1 0 1 1 1 1 1 1 1 0 1 0 1 1 1 1 pdbx_missing_atom_nonpolyCategory This property indicates that datablock has a category holder pdbx_missing_atom_nonpolyCategory. pdbx_missing_atom_nonpolyCategory This property indicates that pdbx_missing_atom_nonpolyCategory. has a category pdbx_missing_atom_nonpoly. pdbx_missing_atom_nonpolyItem Abstract datatype property for pdbx_missing_atom_nonpoly items. reference_to_pdbx_missing_atom_nonpoly cross-reference to pdbx_missing_atom_nonpoly. referenced_by_pdbx_missing_atom_nonpoly cross-reference from pdbx_missing_atom_nonpoly. pdbx_missing_atom_nonpoly.atom_name Identifier of missing atom. pdbx_missing_atom_nonpoly.auth_PDB_insert_id Identifier of the residue This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. pdbx_missing_atom_nonpoly.auth_asym_id Identifier of the residue This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_missing_atom_nonpoly.auth_comp_id Identifier of the residue This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_missing_atom_nonpoly.auth_seq_id Identifier of the residue This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_missing_atom_nonpoly.label_asym_id Identifier of the residue. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. pdbx_missing_atom_nonpoly.label_comp_id Identifier of the residue. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. pdbx_missing_atom_nonpoly.model_id The model number for the given residue pdbx_missing_atom_nonpoly.id The value of attribute id in category pdbx_missing_atom_nonpoly must uniquely identify each item in the PDBX_MISSING_ATOM_NONPOLY list. This is an integer serial number. 0 pdbx_missing_atom_poly Data items in the PDBX_MISSING_ATOM_POLY category lists atoms missing in polymer residues. This is a completely derived category. Do not edit. 1 1 0 1 1 1 1 1 1 1 0 1 0 1 0 1 1 1 1 pdbx_missing_atom_polyCategory This property indicates that datablock has a category holder pdbx_missing_atom_polyCategory. pdbx_missing_atom_polyCategory This property indicates that pdbx_missing_atom_polyCategory. has a category pdbx_missing_atom_poly. pdbx_missing_atom_polyItem Abstract datatype property for pdbx_missing_atom_poly items. reference_to_pdbx_missing_atom_poly cross-reference to pdbx_missing_atom_poly. referenced_by_pdbx_missing_atom_poly cross-reference from pdbx_missing_atom_poly. pdbx_missing_atom_poly.atom_name Identifier of missing atom. pdbx_missing_atom_poly.auth_PDB_insert_id Identifier of the residue This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. pdbx_missing_atom_poly.auth_asym_id Identifier of the residue This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_missing_atom_poly.auth_comp_id Identifier of the residue This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_missing_atom_poly.auth_seq_id Identifier of the residue This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_missing_atom_poly.label_asym_id Identifier of the residue. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. pdbx_missing_atom_poly.label_comp_id Identifier of the residue. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. pdbx_missing_atom_poly.label_seq_id Identifier of the residue. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. pdbx_missing_atom_poly.model_id The model number for the given residue pdbx_missing_atom_poly.id The value of attribute id in category pdbx_missing_atom_poly must uniquely identify each item in the PDBX_MISSING_ATOM_POLY list. This is an integer serial number. 0 pdbx_missing_residue_list Provides a place-holder for PDB REMARK 465 data. 0 1 0 1 0 1 1 1 1 pdbx_missing_residue_listCategory This property indicates that datablock has a category holder pdbx_missing_residue_listCategory. pdbx_missing_residue_listCategory This property indicates that pdbx_missing_residue_listCategory. has a category pdbx_missing_residue_list. pdbx_missing_residue_listItem Abstract datatype property for pdbx_missing_residue_list items. reference_to_pdbx_missing_residue_list cross-reference to pdbx_missing_residue_list. referenced_by_pdbx_missing_residue_list cross-reference from pdbx_missing_residue_list. pdbx_missing_residue_list.label_seq_id An index in the sequence specified in category ENTITY_POLY_SEQ. pdbx_missing_residue_list.pdb_insertion_code PDB chain ID. pdbx_missing_residue_list.pdb_model_id PDB model ID. pdbx_missing_residue_list.pdb_chain_id PDB chain ID. pdbx_missing_residue_list.pdb_residue_name PDB chain ID. pdbx_missing_residue_list.pdb_residue_number PDB chain ID. 0 pdbx_modification_feature Data items in the PDBX_MODIFICATION_FEATURE category provides information about all the protein modifications that have been modeled in the entry. An example of the category in an entry that contains a disulfide bridge and two phosphoserine modifications. <PDBx:pdbx_modification_featureCategory> <PDBx:pdbx_modification_feature ordinal="1"> <PDBx:auth_asym_id>B</PDBx:auth_asym_id> <PDBx:auth_comp_id>CYS</PDBx:auth_comp_id> <PDBx:auth_seq_id>46</PDBx:auth_seq_id> <PDBx:category>Disulfide bridge</PDBx:category> <PDBx:comp_id_linking_atom>SG</PDBx:comp_id_linking_atom> <PDBx:label_asym_id>B</PDBx:label_asym_id> <PDBx:label_comp_id>CYS</PDBx:label_comp_id> <PDBx:label_seq_id>46</PDBx:label_seq_id> <PDBx:modified_residue_auth_asym_id>A</PDBx:modified_residue_auth_asym_id> <PDBx:modified_residue_auth_comp_id>CYS</PDBx:modified_residue_auth_comp_id> <PDBx:modified_residue_auth_seq_id>46</PDBx:modified_residue_auth_seq_id> <PDBx:modified_residue_id xsi:nil="true" /> <PDBx:modified_residue_id_linking_atom>SG</PDBx:modified_residue_id_linking_atom> <PDBx:modified_residue_label_asym_id>A</PDBx:modified_residue_label_asym_id> <PDBx:modified_residue_label_comp_id>CYS</PDBx:modified_residue_label_comp_id> <PDBx:modified_residue_label_seq_id>46</PDBx:modified_residue_label_seq_id> <PDBx:modified_residue_symmetry>1_555</PDBx:modified_residue_symmetry> <PDBx:ref_comp_id xsi:nil="true" /> <PDBx:ref_pcm_id xsi:nil="true" /> <PDBx:symmetry>1_555</PDBx:symmetry> <PDBx:type xsi:nil="true" /> </PDBx:pdbx_modification_feature> <PDBx:pdbx_modification_feature ordinal="2"> <PDBx:auth_asym_id>A</PDBx:auth_asym_id> <PDBx:auth_comp_id>SEP</PDBx:auth_comp_id> <PDBx:auth_seq_id>65</PDBx:auth_seq_id> <PDBx:category>Named protein modification</PDBx:category> <PDBx:comp_id_linking_atom xsi:nil="true" /> <PDBx:label_asym_id>A</PDBx:label_asym_id> <PDBx:label_comp_id>SEP</PDBx:label_comp_id> <PDBx:label_seq_id>65</PDBx:label_seq_id> <PDBx:modified_residue_PDB_ins_code xsi:nil="true" /> <PDBx:modified_residue_auth_asym_id xsi:nil="true" /> <PDBx:modified_residue_auth_comp_id xsi:nil="true" /> <PDBx:modified_residue_auth_seq_id xsi:nil="true" /> <PDBx:modified_residue_id>SER</PDBx:modified_residue_id> <PDBx:modified_residue_id_linking_atom xsi:nil="true" /> <PDBx:modified_residue_label_asym_id xsi:nil="true" /> <PDBx:modified_residue_label_comp_id xsi:nil="true" /> <PDBx:modified_residue_label_seq_id xsi:nil="true" /> <PDBx:modified_residue_symmetry>1_555</PDBx:modified_residue_symmetry> <PDBx:ref_comp_id>SEP</PDBx:ref_comp_id> <PDBx:ref_pcm_id>1</PDBx:ref_pcm_id> <PDBx:symmetry>1_555</PDBx:symmetry> <PDBx:type>Phosphorylation</PDBx:type> </PDBx:pdbx_modification_feature> <PDBx:pdbx_modification_feature ordinal="3"> <PDBx:auth_asym_id>B</PDBx:auth_asym_id> <PDBx:auth_comp_id>SEP</PDBx:auth_comp_id> <PDBx:auth_seq_id>65</PDBx:auth_seq_id> <PDBx:category>Named protein modification</PDBx:category> <PDBx:comp_id_linking_atom xsi:nil="true" /> <PDBx:label_asym_id>B</PDBx:label_asym_id> <PDBx:label_comp_id>SEP</PDBx:label_comp_id> <PDBx:label_seq_id>65</PDBx:label_seq_id> <PDBx:modified_residue_PDB_ins_code xsi:nil="true" /> <PDBx:modified_residue_auth_asym_id xsi:nil="true" /> <PDBx:modified_residue_auth_comp_id xsi:nil="true" /> <PDBx:modified_residue_auth_seq_id xsi:nil="true" /> <PDBx:modified_residue_id>SER</PDBx:modified_residue_id> <PDBx:modified_residue_id_linking_atom xsi:nil="true" /> <PDBx:modified_residue_label_asym_id xsi:nil="true" /> <PDBx:modified_residue_label_comp_id xsi:nil="true" /> <PDBx:modified_residue_label_seq_id xsi:nil="true" /> <PDBx:modified_residue_symmetry>1_555</PDBx:modified_residue_symmetry> <PDBx:ref_comp_id>SEP</PDBx:ref_comp_id> <PDBx:ref_pcm_id>1</PDBx:ref_pcm_id> <PDBx:symmetry>1_555</PDBx:symmetry> <PDBx:type>Phosphorylation</PDBx:type> </PDBx:pdbx_modification_feature> </PDBx:pdbx_modification_featureCategory> An example of the category in an entry that contains a two cysteine hydroxylation modification sites and two palmitoylation modification sites. <PDBx:pdbx_modification_featureCategory> <PDBx:pdbx_modification_feature ordinal="1"> <PDBx:auth_asym_id>C</PDBx:auth_asym_id> <PDBx:auth_comp_id>CSO</PDBx:auth_comp_id> <PDBx:auth_seq_id>32</PDBx:auth_seq_id> <PDBx:category>Named protein modification</PDBx:category> <PDBx:comp_id_linking_atom xsi:nil="true" /> <PDBx:label_asym_id>C</PDBx:label_asym_id> <PDBx:label_comp_id>CSO</PDBx:label_comp_id> <PDBx:label_seq_id>32</PDBx:label_seq_id> <PDBx:modified_residue_PDB_ins_code xsi:nil="true" /> <PDBx:modified_residue_auth_asym_id xsi:nil="true" /> <PDBx:modified_residue_auth_comp_id xsi:nil="true" /> <PDBx:modified_residue_auth_seq_id xsi:nil="true" /> <PDBx:modified_residue_id>CYS</PDBx:modified_residue_id> <PDBx:modified_residue_id_linking_atom xsi:nil="true" /> <PDBx:modified_residue_label_asym_id xsi:nil="true" /> <PDBx:modified_residue_label_comp_id xsi:nil="true" /> <PDBx:modified_residue_label_seq_id xsi:nil="true" /> <PDBx:modified_residue_symmetry>1_555</PDBx:modified_residue_symmetry> <PDBx:ref_comp_id>CSO</PDBx:ref_comp_id> <PDBx:ref_pcm_id>1</PDBx:ref_pcm_id> <PDBx:symmetry>1_555</PDBx:symmetry> <PDBx:type>Hydroxylation</PDBx:type> </PDBx:pdbx_modification_feature> <PDBx:pdbx_modification_feature ordinal="2"> <PDBx:auth_asym_id>D</PDBx:auth_asym_id> <PDBx:auth_comp_id>CSO</PDBx:auth_comp_id> <PDBx:auth_seq_id>32</PDBx:auth_seq_id> <PDBx:category>Named protein modification</PDBx:category> <PDBx:comp_id_linking_atom xsi:nil="true" /> <PDBx:label_asym_id>D</PDBx:label_asym_id> <PDBx:label_comp_id>CSO</PDBx:label_comp_id> <PDBx:label_seq_id>32</PDBx:label_seq_id> <PDBx:modified_residue_PDB_ins_code xsi:nil="true" /> <PDBx:modified_residue_auth_asym_id xsi:nil="true" /> <PDBx:modified_residue_auth_comp_id xsi:nil="true" /> <PDBx:modified_residue_auth_seq_id xsi:nil="true" /> <PDBx:modified_residue_id>CYS</PDBx:modified_residue_id> <PDBx:modified_residue_id_linking_atom xsi:nil="true" /> <PDBx:modified_residue_label_asym_id xsi:nil="true" /> <PDBx:modified_residue_label_comp_id xsi:nil="true" /> <PDBx:modified_residue_label_seq_id xsi:nil="true" /> <PDBx:modified_residue_symmetry>1_555</PDBx:modified_residue_symmetry> <PDBx:ref_comp_id>CSO</PDBx:ref_comp_id> <PDBx:ref_pcm_id>1</PDBx:ref_pcm_id> <PDBx:symmetry>1_555</PDBx:symmetry> <PDBx:type>Hydroxylation</PDBx:type> </PDBx:pdbx_modification_feature> <PDBx:pdbx_modification_feature ordinal="3"> <PDBx:auth_asym_id>A</PDBx:auth_asym_id> <PDBx:auth_comp_id>PLM</PDBx:auth_comp_id> <PDBx:auth_seq_id>1068</PDBx:auth_seq_id> <PDBx:category>Lipid/lipid-like</PDBx:category> <PDBx:comp_id_linking_atom>C1</PDBx:comp_id_linking_atom> <PDBx:label_asym_id>E</PDBx:label_asym_id> <PDBx:label_comp_id>PLM</PDBx:label_comp_id> <PDBx:label_seq_id xsi:nil="true" /> <PDBx:modified_residue_auth_asym_id>A</PDBx:modified_residue_auth_asym_id> <PDBx:modified_residue_auth_comp_id>CYS</PDBx:modified_residue_auth_comp_id> <PDBx:modified_residue_auth_seq_id>68</PDBx:modified_residue_auth_seq_id> <PDBx:modified_residue_id>CYS</PDBx:modified_residue_id> <PDBx:modified_residue_id_linking_atom>SG</PDBx:modified_residue_id_linking_atom> <PDBx:modified_residue_label_asym_id>A</PDBx:modified_residue_label_asym_id> <PDBx:modified_residue_label_comp_id>CYS</PDBx:modified_residue_label_comp_id> <PDBx:modified_residue_label_seq_id>82</PDBx:modified_residue_label_seq_id> <PDBx:modified_residue_symmetry>1_555</PDBx:modified_residue_symmetry> <PDBx:ref_comp_id>PLM</PDBx:ref_comp_id> <PDBx:ref_pcm_id>6</PDBx:ref_pcm_id> <PDBx:symmetry>1_555</PDBx:symmetry> <PDBx:type>Palmitoylation</PDBx:type> </PDBx:pdbx_modification_feature> <PDBx:pdbx_modification_feature ordinal="4"> <PDBx:auth_asym_id>B</PDBx:auth_asym_id> <PDBx:auth_comp_id>PLM</PDBx:auth_comp_id> <PDBx:auth_seq_id>1068</PDBx:auth_seq_id> <PDBx:category>Lipid/lipid-like</PDBx:category> <PDBx:comp_id_linking_atom>C1</PDBx:comp_id_linking_atom> <PDBx:label_asym_id>F</PDBx:label_asym_id> <PDBx:label_comp_id>PLM</PDBx:label_comp_id> <PDBx:label_seq_id xsi:nil="true" /> <PDBx:modified_residue_auth_asym_id>B</PDBx:modified_residue_auth_asym_id> <PDBx:modified_residue_auth_comp_id>CYS</PDBx:modified_residue_auth_comp_id> <PDBx:modified_residue_auth_seq_id>68</PDBx:modified_residue_auth_seq_id> <PDBx:modified_residue_id>CYS</PDBx:modified_residue_id> <PDBx:modified_residue_id_linking_atom>SG</PDBx:modified_residue_id_linking_atom> <PDBx:modified_residue_label_asym_id>B</PDBx:modified_residue_label_asym_id> <PDBx:modified_residue_label_comp_id>CYS</PDBx:modified_residue_label_comp_id> <PDBx:modified_residue_label_seq_id>82</PDBx:modified_residue_label_seq_id> <PDBx:modified_residue_symmetry>1_555</PDBx:modified_residue_symmetry> <PDBx:ref_comp_id>PLM</PDBx:ref_comp_id> <PDBx:ref_pcm_id>6</PDBx:ref_pcm_id> <PDBx:symmetry>1_555</PDBx:symmetry> <PDBx:type>Palmitoylation</PDBx:type> </PDBx:pdbx_modification_feature> </PDBx:pdbx_modification_featureCategory> 0 1 0 1 0 1 0 1 0 1 0 1 1 1 0 1 1 1 1 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 pdbx_modification_featureCategory This property indicates that datablock has a category holder pdbx_modification_featureCategory. pdbx_modification_featureCategory This property indicates that pdbx_modification_featureCategory. has a category pdbx_modification_feature. pdbx_modification_featureItem Abstract datatype property for pdbx_modification_feature items. reference_to_pdbx_modification_feature cross-reference to pdbx_modification_feature. referenced_by_pdbx_modification_feature cross-reference from pdbx_modification_feature. pdbx_modification_feature.PDB_ins_code A component of the identifier for the chemical component that describes the protein modification. This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. 1 pdbx_modification_feature.auth_asym_id A component of the identifier for the chemical component that describes the protein modification. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. A pdbx_modification_feature.auth_comp_id A component of the identifier for the chemical component that describes the protein modification. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. PLM pdbx_modification_feature.auth_seq_id A component of the identifier for the chemical component that describes the protein modification. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. 65 Y N A flag to indicate if the protein modification at this site can occur naturally and that it is expected to have a biological function. Y pdbx_modification_feature.biological_function_details Details of the biological function of the protein modification at this site. Phosphorylation at this position is required for full activity of the enzyme Glycosylation of this region of the protein surface shields the protein from antibody recognition ADP-Ribose Biotin Carbohydrate Chromophore/chromophore-like Covalent chemical modification Crosslinker Disulfide bridge Flavin Heme/heme-like Isopeptide bond Lipid/lipid-like Named protein modification Non-standard linkage Non-standard residue Nucleotide monophosphate Terminal acetylation Terminal amidation The category of protein modification. Named protein modification pdbx_modification_feature.comp_id_linking_atom The atom on the modification group that covalently links the modification to the residue that is being modified. This is only added when the protein modification is linked and so the amino acid group and the modification group are described by separate CCDs. C1 pdbx_modification_feature.label_asym_id A component of the identifier for the chemical component that describes the protein modification. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. E pdbx_modification_feature.label_comp_id A component of the identifier for the chemical component that describes the protein modification. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. SEP PLM pdbx_modification_feature.label_seq_id A component of the identifier for the chemical component that describes the protein modification. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. 65 pdbx_modification_feature.modified_residue_PDB_ins_code A component of the identifier for the chemical component that is being modified. This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. 1 pdbx_modification_feature.modified_residue_auth_asym_id A component of the identifier for the chemical component that is being modified. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. A pdbx_modification_feature.modified_residue_auth_comp_id A component of the identifier for the chemical component that is being modified. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. CYS pdbx_modification_feature.modified_residue_auth_seq_id A component of the identifier for the chemical component that is being modified. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. 82 pdbx_modification_feature.modified_residue_id Chemical component identifier for the amino acid residue that is being modified. CYS pdbx_modification_feature.modified_residue_id_linking_atom The atom on the polypeptide residue group that covalently links the modification to the residue that is being modified. This is only added when the protein modification is linked and so the amino acid group and the modification group are described by separate CCDs. SG pdbx_modification_feature.modified_residue_label_asym_id A component of the identifier for the chemical component that is being modified. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. A pdbx_modification_feature.modified_residue_label_comp_id A component of the identifier for the chemical component that is being modified. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. CYS pdbx_modification_feature.modified_residue_label_seq_id A component of the identifier for the chemical component that is being modified. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. 82 pdbx_modification_feature.modified_residue_symmetry Describes the symmetry operation that should be applied to the chemical component that is being modified. 1_555 pdbx_modification_feature.ref_comp_id A component of the identifier for the unique kind of protein modification. This data item is a pointer to attribute comp_id in category pdbx_chem_comp_pcm in the CHEM_COMP_PCM category. PLM pdbx_modification_feature.ref_pcm_id A component of the identifier for the unique kind of protein modification. This data item is a pointer to attribute pcm_id in category pdbx_chem_comp_pcm in the CHEM_COMP_PCM category. 1 pdbx_modification_feature.symmetry Describes the symmetry operation that should be applied to the protein modification group. 1_555 12-Hydroxyfarnesylation 12-Oxomyristoylation 12R-Hydroxymyristoylation 14-Hydroxy-10,13-dioxo-7-heptadecenoic acid (3-Aminopropyl)(5'-adenosyl)phosphono amidation 2-Aminoadipylation 2-Aminoethylphosphorylation 2-Cholinephosphorylation 2-Hydroxyisobutyrylation 2-Oxo-5,5-dimethylhexanoylation 2-Oxobutanoic acid 2,3-Dicarboxypropylation 3-Oxoalanine 3-Phenyllactic acid (3R)-3-Hydroxybutyrylation 4-Phosphopantetheine ADP-ribosylation ADP-riboxanation AMPylation Acetamidation Acetamidomethylation Acetylation Allysine Amination Arachidoylation Archaeol Arsenylation Bacillithiolation Benzoylation Benzylation Beta-amino acid Beta-hydroxybutyrylation Beta-lysylation Beta-mercaptoethanol Biotinylation Bromination Butyrylation Carbamoylation Carboxyethylation Carboxylation Carboxymethylation cGMPylation Chlorination Cholesterylation Citrullination Crotonylation Cyanation D-amino acid Deamidation Decanoylation Decarboxylation Dehydroamino acid Dehydrocoelenterazination Dehydrogenation Dehydroxylation Deoxidation Deoxyhypusine Diacylglycerol Dihydroxyacetonation Diphosphorylation Diphthamide Dipyrromethane methylation D-lactate Dopaminylation Ethylation Ethylsulfanylation Farnesylation Fluorination Formylation GMPylation Geranylgeranylation Glutarylation Glutathionylation Glycerophosphorylation Glycerylphosphorylethanolamination Heptanoylation Hexanoylation Histaminylation Hydrogenation Hydroperoxylation Hydroxyamination Hydroxyethylation Hydroxylation Hydroxymethylation Hydroxysulfanylation Hypusine Iodination Lactoylation Laurylation Lipoylation L-lactate Malonylation Methoxylation Methylamination Methylation Methylsulfanylation Methylsulfation Myristoylation N-pyruvic acid 2-iminylation N-methylcarbamoylation Nitration Nitrosylation Noradrenylation Norleucine Norvaline Octanoylation Oleoylation Ornithine Oxidation Palmitoleoylation Palmitoylation Pentadecanoylation Pentanoylation Phosphatidylethanolamine amidation Phosphoenolpyruvate Phosphorylation Propionylation Pyridoxal phosphate Pyrrolidone carboxylic acid Pyruvic acid Retinoylation Selanylation Selenomethionine Serotonylation Stearoylation Stereoisomerisation Succinamide ring Succination Succinylation Sulfanylmethylation Sulfation Sulfhydration Tert-butylation Tert-butyloxycarbonylation Thyroxine Triiodothyronine UMPylation The type of protein modification. Phosphorylation pdbx_modification_feature.ordinal An ordinal index for this category. 1 0 pdbx_molecule Data items in the PDBX_MOLECULE category identify reference molecules within a PDB entry. Example 1 - <PDBx:pdbx_moleculeCategory> <PDBx:pdbx_molecule asym_id="X" instance_id="1" prd_id="PRD_050001"></PDBx:pdbx_molecule> <PDBx:pdbx_molecule asym_id="Y" instance_id="1" prd_id="PRD_050001"></PDBx:pdbx_molecule> <PDBx:pdbx_molecule asym_id="Z" instance_id="1" prd_id="PRD_050001"></PDBx:pdbx_molecule> </PDBx:pdbx_moleculeCategory> 0 1 1 1 1 pdbx_moleculeCategory This property indicates that datablock has a category holder pdbx_moleculeCategory. pdbx_moleculeCategory This property indicates that pdbx_moleculeCategory. has a category pdbx_molecule. pdbx_moleculeItem Abstract datatype property for pdbx_molecule items. reference_to_pdbx_molecule cross-reference to pdbx_molecule. referenced_by_pdbx_molecule cross-reference from pdbx_molecule. pdbx_molecule.linked_entity_id A reference to attribute linked_entity_id in category pdbx_linked_entity in the PDBX_LINKED_ENTITY category. 1 2 pdbx_molecule.asym_id A reference to attribute id in category struct_asym in the STRUCT_ASYM category. A B pdbx_molecule.instance_id The value of attribute instance_id in category pdbx_molecule is identifies a particular molecule in the molecule list. pdbx_molecule.prd_id The value of attribute prd_id in category pdbx_molecule is the PDB accession code for this reference molecule. 0 pdbx_molecule_features Data items in the PDBX_MOLECULE_FEATURES category record features of molecules within a PDB entry. Example 1 - <PDBx:pdbx_molecule_featuresCategory> <PDBx:pdbx_molecule_features prd_id="PRD_000001"> <PDBx:class>polypeptide antibiotic</PDBx:class> <PDBx:name>Actinomycin D</PDBx:name> <PDBx:type>Antitumor Antibiotic</PDBx:type> </PDBx:pdbx_molecule_features> </PDBx:pdbx_molecule_featuresCategory> 0 1 0 1 0 1 0 1 1 pdbx_molecule_featuresCategory This property indicates that datablock has a category holder pdbx_molecule_featuresCategory. pdbx_molecule_featuresCategory This property indicates that pdbx_molecule_featuresCategory. has a category pdbx_molecule_features. pdbx_molecule_featuresItem Abstract datatype property for pdbx_molecule_features items. reference_to_pdbx_molecule_features cross-reference to pdbx_molecule_features. referenced_by_pdbx_molecule_features cross-reference from pdbx_molecule_features. Antagonist Antibiotic Anticancer Anticoagulant Antifungal Antigen Antiinflammatory Antimicrobial Antineoplastic Antiparasitic Antiretroviral Anthelmintic Antithrombotic Antitumor Antiviral CASPASE inhibitor Chaperone binding Enzyme inhibitor Drug delivery Glycan component Growth factor Immunosuppressant Inducer Inhibitor Lantibiotic Metabolism Metal transport Nutrient Oxidation-reduction Protein binding Receptor Substrate analog Synthetic opioid Thrombin inhibitor Transition state mimetic Transport activator Trypsin inhibitor Toxin Unknown Water retention Anticoagulant, Antithrombotic Antibiotic, Antimicrobial Antibiotic, Anthelmintic Antibiotic, Antineoplastic Antimicrobial, Antiretroviral Antimicrobial, Antitumor Antimicrobial, Antiparasitic, Antibiotic Thrombin inhibitor, Trypsin inhibitor Broadly defines the function of the molecule. pdbx_molecule_features.details Additional details describing the molecule. pdbx_molecule_features.name A name of the molecule. thiostrepton Amino acid Aminoglycoside Anthracycline Anthraquinone Ansamycin Chalkophore Chromophore Glycopeptide Cyclic depsipeptide Cyclic lipopeptide Cyclic peptide Heterocyclic Imino sugar Keto acid Lipoglycopeptide Lipopeptide Macrolide Non-polymer Nucleoside Oligopeptide Oligosaccharide Peptaibol Peptide-like Polycyclic Polypeptide Polysaccharide Quinolone Thiolactone Thiopeptide Siderophore Unknown Chalkophore, Polypeptide Defines the structural classification of the molecule. Peptide-like Macrolide pdbx_molecule_features.prd_id The value of attribute prd_id in category pdbx_molecule_features is the accession code for this reference molecule. 0 pdbx_molecule_features_depositor_info Data items in the PDBX_MOLECULE_FEATURES_DEPOSITOR_INFO category capture depositor provided information related to the archival cateogory PDBX_MOLECULE_FEATURES. Example 1 - <PDBx:pdbx_molecule_features_depositor_infoCategory> <PDBx:pdbx_molecule_features_depositor_info entity_id="1"> <PDBx:class>polypeptide antibiotic</PDBx:class> <PDBx:name>Actinomycin D</PDBx:name> <PDBx:type>Antitumor Antibiotic</PDBx:type> </PDBx:pdbx_molecule_features_depositor_info> </PDBx:pdbx_molecule_features_depositor_infoCategory> 0 1 0 1 0 1 0 1 1 pdbx_molecule_features_depositor_infoCategory This property indicates that datablock has a category holder pdbx_molecule_features_depositor_infoCategory. pdbx_molecule_features_depositor_infoCategory This property indicates that pdbx_molecule_features_depositor_infoCategory. has a category pdbx_molecule_features_depositor_info. pdbx_molecule_features_depositor_infoItem Abstract datatype property for pdbx_molecule_features_depositor_info items. reference_to_pdbx_molecule_features_depositor_info cross-reference to pdbx_molecule_features_depositor_info. referenced_by_pdbx_molecule_features_depositor_info cross-reference from pdbx_molecule_features_depositor_info. Antibiotic Inhibitor Antitumor Trypsin inhibitor Thrombin inhibitor Toxin Enzyme inhibitor Anticancer Antimicrobial Antifungal Anthelmintic Antiviral Antineoplastic Antiparasitic Antiretroviral Antithrombotic Anticoagulant Chaperone binding Antiinflammatory CASPASE inhibitor Metal transport Growth factor Oxidation-reduction Receptor Immunosuppressant Antagonist Lantibiotics Metabolism Unknown Broadly defines the function of the molecule. pdbx_molecule_features_depositor_info.details Additional details describing the molecule. pdbx_molecule_features_depositor_info.name A name of the molecule. thiostrepton macrolide amino acid non-polymer peptide-like aminoglycoside anthracycline oligosaccharide polysaccharide oligopeptide polypeptide lipopeptide glycopeptide ansamycin Quinolone thiolactone thiopeptide heterocyclic polycyclic cyclic depsipeptide cyclic peptide cyclic lipopeptide chromophore chalkophore siderophore imino sugar keto acid lipoglycopeptide nucleoside peptaibol anthraquinone Defines the structural classification of the molecule. peptide-like macrolide pdbx_molecule_features_depositor_info.entity_id The value of attribute entity_id in category pdbx_molecule_features_depositor_info is a reference to to the entity identifier for this molecule. 0 pdbx_na_strand_info Data items in the PDBX_NA_STRAND_INFO category are still used until the 'entity' categories are entered into the database, even though the information is repeated. Example 1 - based on NDB entry DDH048 <PDBx:pdbx_na_strand_infoCategory> <PDBx:pdbx_na_strand_info id="1"> <PDBx:fract_NA_strand_per_asym_unit>half</PDBx:fract_NA_strand_per_asym_unit> <PDBx:num_of_NA_strands_per_asym_unit>2</PDBx:num_of_NA_strands_per_asym_unit> <PDBx:num_of_NA_strands_per_biol_unit>2</PDBx:num_of_NA_strands_per_biol_unit> </PDBx:pdbx_na_strand_info> </PDBx:pdbx_na_strand_infoCategory> 0 1 1 1 0 1 1 pdbx_na_strand_infoCategory This property indicates that datablock has a category holder pdbx_na_strand_infoCategory. pdbx_na_strand_infoCategory This property indicates that pdbx_na_strand_infoCategory. has a category pdbx_na_strand_info. pdbx_na_strand_infoItem Abstract datatype property for pdbx_na_strand_info items. reference_to_pdbx_na_strand_info cross-reference to pdbx_na_strand_info. referenced_by_pdbx_na_strand_info cross-reference from pdbx_na_strand_info. pdbx_na_strand_info.fract_NA_strand_per_asym_unit Size of drug molecules per asymmetric unit. half whole quarter pdbx_na_strand_info.num_of_NA_strands_per_asym_unit Number of na strands per asymmetric unit. pdbx_na_strand_info.num_of_NA_strands_per_biol_unit Number of na strands per biological unit. pdbx_na_strand_info.id Serial number. 0 pdbx_na_struct_keywds Data items in the PDBX_NA_STRUCT_KEYWDS category record give details about structural features of the NA. Example 1 - based on NDB entry UDJ031 <PDBx:pdbx_na_struct_keywdsCategory> <PDBx:pdbx_na_struct_keywds entry_id="UDJ031"> <PDBx:conformation_type>B</PDBx:conformation_type> <PDBx:special_feature> FLIPPED-OUT BASES, INTERMOLECULAR BASE TRIPLET</PDBx:special_feature> <PDBx:strand_description>DOUBLE HELIX</PDBx:strand_description> </PDBx:pdbx_na_struct_keywds> </PDBx:pdbx_na_struct_keywdsCategory> 0 1 0 1 0 1 1 pdbx_na_struct_keywdsCategory This property indicates that datablock has a category holder pdbx_na_struct_keywdsCategory. pdbx_na_struct_keywdsCategory This property indicates that pdbx_na_struct_keywdsCategory. has a category pdbx_na_struct_keywds. pdbx_na_struct_keywdsItem Abstract datatype property for pdbx_na_struct_keywds items. reference_to_pdbx_na_struct_keywds cross-reference to pdbx_na_struct_keywds. referenced_by_pdbx_na_struct_keywds cross-reference from pdbx_na_struct_keywds. A B Z RH U T Provides overall idea about conformation type of NA. Also, it identifies tRNAs by assigning a 'T' here. A pdbx_na_struct_keywds.special_feature Describes special features of NA. LOOP LOOPS INTERNAL LOOP HAIRPIN LOOP BULGES FLIPPED-OUT BASES STICKY ENDS OVERHANGING BASES 5'-UU-OVERHANG CYCLIC PARALLEL HELIX CONTINUOUS HELIX HAMMERHEAD HAMMERHEAD DNA-RNA RIBOZYME RNA HAMMERHEAD RIBOZYME TETRAPLEX PARALLEL-STRANDED TETRAPLEX TETRAMERIC AGGREGATE BASE TRIPLET INTERMOLECULAR BASE TRIPLET NICKED SHIFTED BASE PAIRS OPEN HELIX OPEN CLOSED BASE INTERCALATED RACEMATE A-DNA LIKE CONFORMATION AT TERMINI Z-DNA STEM 2'-5' PHOSPHODIESTER BOND DOUBLE HELIX TRIPLE HELIX QUADRUPLE HELIX SINGLE STRAND Gives general structural description of NA. DOUBLE HELIX pdbx_na_struct_keywds.entry_id This data item is a pointer to attribute id in category entry in the ENTRY category. 0 pdbx_nmr_assigned_chem_shift_list Items in the assigned_chem_shift_list category provide information about a list of reported assigned chemical shift values. 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 1 0 1 1 1 0 1 0 1 0 1 1 1 pdbx_nmr_assigned_chem_shift_listCategory This property indicates that datablock has a category holder pdbx_nmr_assigned_chem_shift_listCategory. pdbx_nmr_assigned_chem_shift_listCategory This property indicates that pdbx_nmr_assigned_chem_shift_listCategory. has a category pdbx_nmr_assigned_chem_shift_list. pdbx_nmr_assigned_chem_shift_listItem Abstract datatype property for pdbx_nmr_assigned_chem_shift_list items. reference_to_pdbx_nmr_assigned_chem_shift_list cross-reference to pdbx_nmr_assigned_chem_shift_list. referenced_by_pdbx_nmr_assigned_chem_shift_list cross-reference from pdbx_nmr_assigned_chem_shift_list. pdbx_nmr_assigned_chem_shift_list.chem_shift_13C_err The value assigned as the error for all 13C chemical shifts reported in the chemical shift list. The value reported for this tag will be inserted during annotation into the assigned chemical shift error column in the table of assigned chemical shifts. 0.1 pdbx_nmr_assigned_chem_shift_list.chem_shift_15N_err The value assigned as the error for all 15N chemical shifts reported in the chemical shift list. The value reported for this tag will be inserted during annotation into the assigned chemical shift error column in the table of assigned chemical shifts. 0.2 pdbx_nmr_assigned_chem_shift_list.chem_shift_19F_err The value assigned as the error for all 19F chemical shifts reported in the chemical shift list. The value reported for this tag will be inserted during annotation into the assigned chemical shift error column in the table of assigned chemical shifts. 0.01 pdbx_nmr_assigned_chem_shift_list.chem_shift_1H_err The value assigned as the error for all 1H chemical shifts reported in the chemical shift list. The value reported for this tag will be inserted during annotation into the assigned chemical shift error column in the table of assigned chemical shifts. 0.01 pdbx_nmr_assigned_chem_shift_list.chem_shift_2H_err The value assigned as the error for all 2H chemical shifts reported in the chemical shift list. The value reported for this tag will be inserted during annotation into the assigned chemical shift error column in the table of assigned chemical shifts. 0.01 pdbx_nmr_assigned_chem_shift_list.chem_shift_31P_err The value assigned as the error for all 31P chemical shifts reported in the chemical shift list. The value reported for this tag will be inserted during annotation into the assigned chemical shift error column in the table of assigned chemical shifts. 0.1 pdbx_nmr_assigned_chem_shift_list.chem_shift_reference_id Pointer to '_pdbx_nmr_chem_shift_reference.id' pdbx_nmr_assigned_chem_shift_list.conditions_id Pointer to '_pdbx_nmr_exptl_sample_conditions.conditions_id' pdbx_nmr_assigned_chem_shift_list.conditions_label Pointer to 'pdbx_nmr_exptl_sample_conditions.label'. sample conditions one pdbx_nmr_assigned_chem_shift_list.data_file_name The name of the file submitted with a deposition that contains the quantitative chemical shift data. pdbx_nmr_assigned_chem_shift_list.details Text describing the reported assigned chemical shifts. pdbx_nmr_assigned_chem_shift_list.error_derivation_method Method used to derive the estimated error in the reported chemical shifts. pdbx_nmr_assigned_chem_shift_list.label A descriptive label that uniquely identifies a list of reported assigned chemical shifts. assigned chem shift set 1 pdbx_nmr_assigned_chem_shift_list.entry_id Pointer to '_entry.ID' 2DSX pdbx_nmr_assigned_chem_shift_list.id An integer value that uniquely identifies a list of assigned chemical shifts from other sets of assigned chemical shifts in the entry. 0 pdbx_nmr_chem_shift_experiment Items in the chem_shift_experiment category provide pointers to the NMR experiments and samples used to collect the data for a set of reported assigned chemical shifts. 0 1 0 1 0 1 1 1 1 pdbx_nmr_chem_shift_experimentCategory This property indicates that datablock has a category holder pdbx_nmr_chem_shift_experimentCategory. pdbx_nmr_chem_shift_experimentCategory This property indicates that pdbx_nmr_chem_shift_experimentCategory. has a category pdbx_nmr_chem_shift_experiment. pdbx_nmr_chem_shift_experimentItem Abstract datatype property for pdbx_nmr_chem_shift_experiment items. reference_to_pdbx_nmr_chem_shift_experiment cross-reference to pdbx_nmr_chem_shift_experiment. referenced_by_pdbx_nmr_chem_shift_experiment cross-reference from pdbx_nmr_chem_shift_experiment. pdbx_nmr_chem_shift_experiment.experiment_name The name of an experiment used to determine the data reported. isotropic anisotropic Physical state of the sample either anisotropic or isotropic. pdbx_nmr_chem_shift_experiment.solution_id Pointer to '_pdbx_nmr_exptl_sample.solution_id' pdbx_nmr_chem_shift_experiment.assigned_chem_shift_list_id Pointer to '_pdbx_nmr_assigned_chem_shift_list.ID' pdbx_nmr_chem_shift_experiment.entry_id Pointer to '_entry.id' 2DSX pdbx_nmr_chem_shift_experiment.experiment_id Pointer to '_pdbx_nmr_exptl.experiment.id' 0 pdbx_nmr_chem_shift_ref Items in the pdbx_nmr_chem_shift_ref category provide the chemical shift referencing values used in assigning the chemical shift positions for peaks in spectral peak lists and assigned atom chemical shifts. Example 1 <PDBx:pdbx_nmr_chem_shift_refCategory> <PDBx:pdbx_nmr_chem_shift_ref atom_isotope_number="1" atom_type="H" chem_shift_reference_id="1" entry_id="1ABC" mol_common_name="DSS"> <PDBx:atom_group>methyl protons</PDBx:atom_group> <PDBx:chem_shift_units>ppm</PDBx:chem_shift_units> <PDBx:chem_shift_val>0.000</PDBx:chem_shift_val> <PDBx:indirect_shift_ratio>1.00000000</PDBx:indirect_shift_ratio> <PDBx:ref_method>external</PDBx:ref_method> <PDBx:ref_type>direct</PDBx:ref_type> </PDBx:pdbx_nmr_chem_shift_ref> <PDBx:pdbx_nmr_chem_shift_ref atom_isotope_number="13" atom_type="C" chem_shift_reference_id="1" entry_id="1ABC" mol_common_name="DSS"> <PDBx:atom_group>methyl protons</PDBx:atom_group> <PDBx:chem_shift_units>ppm</PDBx:chem_shift_units> <PDBx:chem_shift_val>0.000</PDBx:chem_shift_val> <PDBx:indirect_shift_ratio>0.251449530</PDBx:indirect_shift_ratio> <PDBx:ref_method>external</PDBx:ref_method> <PDBx:ref_type>indirect</PDBx:ref_type> </PDBx:pdbx_nmr_chem_shift_ref> <PDBx:pdbx_nmr_chem_shift_ref atom_isotope_number="15" atom_type="N" chem_shift_reference_id="1" entry_id="1ABC" mol_common_name="DSS"> <PDBx:atom_group>methyl protons</PDBx:atom_group> <PDBx:chem_shift_units>ppm</PDBx:chem_shift_units> <PDBx:chem_shift_val>0.000</PDBx:chem_shift_val> <PDBx:indirect_shift_ratio>0.101329118</PDBx:indirect_shift_ratio> <PDBx:ref_method>external</PDBx:ref_method> <PDBx:ref_type>indirect</PDBx:ref_type> </PDBx:pdbx_nmr_chem_shift_ref> </PDBx:pdbx_nmr_chem_shift_refCategory> 1 1 1 1 1 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 1 1 pdbx_nmr_chem_shift_refCategory This property indicates that datablock has a category holder pdbx_nmr_chem_shift_refCategory. pdbx_nmr_chem_shift_refCategory This property indicates that pdbx_nmr_chem_shift_refCategory. has a category pdbx_nmr_chem_shift_ref. pdbx_nmr_chem_shift_refItem Abstract datatype property for pdbx_nmr_chem_shift_ref items. reference_to_pdbx_nmr_chem_shift_ref cross-reference to pdbx_nmr_chem_shift_ref. referenced_by_pdbx_nmr_chem_shift_ref cross-reference from pdbx_nmr_chem_shift_ref. carbonyl carbon fluorine methyl carbon methyl carbons methyl protons methylene carbons methylene protons nitrogen protons phosphorus Group of atoms within a molecule whose chemical shift was used as the standard chemical shift reference for the defined observed nuclei. methyl protons ppm Hz Units for the chemical shift value assigned to the atoms of the chemical shift reference. ppm pdbx_nmr_chem_shift_ref.chem_shift_val Value assigned to the chemical shift of the reference compound. 4.78 pdbx_nmr_chem_shift_ref.correction_val An uniform correction value that was applied because of an extenuating circumstance such as data collection at an unusual temperature. 0.1 parallel perpendicular The axis of the external chemical shift reference sample relative to the static field (Bo) of the spectrometer. parallel insert at center of experimental sample tube insert at outer edge of experimental sample tube insert at center of a separate sample tube insert at outer edge of a separate sample tube separate tube (no insert) similar to the experimental sample tube separate tube (no insert) not similar to the experimental sample tube other External chemical shift references are defined as either located within the sample (e.g., as a capillary) or external to the sample and are inserted into the spectrometer before, after, or both before and after the sample containing the molecular system studied in the entry. insert at center of experimental sample tube cylindrical spherical other The geometrical shape of the external reference sample. spherical pdbx_nmr_chem_shift_ref.indirect_shift_ratio The Chi value used in calculating the chemical shift referencing values for nuclei that are referenced indirectly. The values used should be those recommended by the IUPAC Taskforce on the deposition of data to the public databases (Markley, et al. Pure and Appl. Chem. 70, 117-142 (1998). 0.25144953 pdbx_nmr_chem_shift_ref.rank The rank of the chemical shift reference. A primary reference is the one used in reporting the data. A secondary reference would be the compound in the sample or used as an external reference. 1 pdbx_nmr_chem_shift_ref.ref_correction_type If a correction value is applied to calculate the reported chemical shifts the source of the correction (pH; temperature; etc.). temperature internal external na The chemical shift reference may be either internal (the compound is located in the sample) or external (the compound is in a container external to the sample). internal direct indirect The reference type may be either direct (against a value measured with a chemical compound) or indirect (calculated from chemical shift ratios). direct pdbx_nmr_chem_shift_ref.solvent Solvent used for the external reference sample. CHCL3 pdbx_nmr_chem_shift_ref.atom_isotope_number The mass number for the chemical element defined by the tag '_pdbx_nmr_chem_shift_ref.atom_type' or any of its related tags. 2 pdbx_nmr_chem_shift_ref.atom_type The value for this tag is a standard IUPAC abbreviation for an element (i.e., H, C, P, etc). H pdbx_nmr_chem_shift_ref.chem_shift_reference_id Pointer to '_pdbx_nmr_chem_shift_reference.id' pdbx_nmr_chem_shift_ref.entry_id Pointer to '_entry.id' 2DSX DSS TSP TMSP water DMSO DMSO-d5 DMSO-d6 methanol TMS methionine acetonitrile alanine acetate glucose dioxane adamantane ammonium chloride [15N] ammonium chloride ammonium hydroxide ammonium nitrate [15N] ammonium nitrate [15N, 15N] ammonium nitrate ammonium nitrite ammonium sulfate [15N] ammonium sulfate liquid anhydrous ammonia formamide Histidine [15N] nitric acid Nitromethane [15N] nitromethane N-acetyl-valine (NAV) urea phosphoric acid phosphoric acid (85%) TMP cadmium perchlorate Deuterium Oxide TFA TFE Common name or abbreviation used in the literature for the molecule used as a chemical shift reference. DSS 0 pdbx_nmr_chem_shift_reference Items in the chem_shift_reference category define a set of chemical shift referencing parameters. Example 1 <PDBx:pdbx_nmr_chem_shift_referenceCategory> <PDBx:pdbx_nmr_chem_shift_reference entry_id="1ABC" id="1"> <PDBx:details>External DSS sample</PDBx:details> <PDBx:label>chemical_shift_reference_</PDBx:label> </PDBx:pdbx_nmr_chem_shift_reference> </PDBx:pdbx_nmr_chem_shift_referenceCategory> 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 1 pdbx_nmr_chem_shift_referenceCategory This property indicates that datablock has a category holder pdbx_nmr_chem_shift_referenceCategory. pdbx_nmr_chem_shift_referenceCategory This property indicates that pdbx_nmr_chem_shift_referenceCategory. has a category pdbx_nmr_chem_shift_reference. pdbx_nmr_chem_shift_referenceItem Abstract datatype property for pdbx_nmr_chem_shift_reference items. reference_to_pdbx_nmr_chem_shift_reference cross-reference to pdbx_nmr_chem_shift_reference. referenced_by_pdbx_nmr_chem_shift_reference cross-reference from pdbx_nmr_chem_shift_reference. no yes yes with IUPAC referencing A value indicating if 13C chemical shifts are being deposited and if IUPAC chemical shift referencing was used. This item is a user interface item that is used to trigger the automated population of chemical shift referencing tags if IUPAC chemical shift referencing parameters have been used. yes with IUPAC referencing pdbx_nmr_chem_shift_reference.details Text providing additional information regarding the reported chemical shift referencing values or methods. pdbx_nmr_chem_shift_reference.label A descriptive label that uniquely identifies this list of chemical shift referencing parameters used in reporting assigned chemical shifts and other chemical shift data. chemical_shift_reference_1 no yes yes with IUPAC referencing A value indicating if 15N chemical shifts are being deposited and if IUPAC chemical shift referencing was used. This item is a user interface item that is used to trigger the automated population of chemical shift referencing tags if IUPAC chemical shift referencing parameters have been used. yes no yes A value indicating if chemical shifts other than 1H, 13C, 15N, or 31P are being deposited. no yes yes with IUPAC referencing A value indicating if 31P chemical shifts are being deposited and if IUPAC chemical shift referencing was used. This item is a user interface item that is used to trigger the automated population of chemical shift referencing tags if IUPAC chemical shift referencing parameters have been used. no yes yes with IUPAC referencing A value indicating if 1H chemical shifts are being deposited and if IUPAC chemical shift referencing was used. This item is a user interface item that is used to trigger the automated population of chemical shift referencing tags if IUPAC chemical shift referencing parameters have been used. Please indicate yes or no$ if you are depositing 1H chemical shifts. pdbx_nmr_chem_shift_reference.entry_id Pointer to '_entry.id' 2SNS pdbx_nmr_chem_shift_reference.id An integer value that uniquely identifies a set of chemical shift reference values from other sets of chemical shift referencing values. 0 pdbx_nmr_chem_shift_software Items in the chem_shift_software category provide pointers to the software category and methods category. 0 1 1 1 1 pdbx_nmr_chem_shift_softwareCategory This property indicates that datablock has a category holder pdbx_nmr_chem_shift_softwareCategory. pdbx_nmr_chem_shift_softwareCategory This property indicates that pdbx_nmr_chem_shift_softwareCategory. has a category pdbx_nmr_chem_shift_software. pdbx_nmr_chem_shift_softwareItem Abstract datatype property for pdbx_nmr_chem_shift_software items. reference_to_pdbx_nmr_chem_shift_software cross-reference to pdbx_nmr_chem_shift_software. referenced_by_pdbx_nmr_chem_shift_software cross-reference from pdbx_nmr_chem_shift_software. pdbx_nmr_chem_shift_software.software_label Name given to the software. The name should match the name provided when the software was described in the software category. pdbx_nmr_chem_shift_software.assigned_chem_shift_list_id Pointer to '_pdbx_nmr_assigned_chem_shift_list.id' 1 pdbx_nmr_chem_shift_software.entry_id Pointer to '_entry.id' 2DSX pdbx_nmr_chem_shift_software.software_id Pointer to '_pdbx_nmr_software.ordinal' 1 0 pdbx_nmr_computing The table in this section is used to describe the software that was used for data collection, data processing, data analysis, structure calculations and refinement. The description should include both the name of the software and the version used. This example describes the software used in the MCP-1 study. <PDBx:pdbx_nmr_computingCategory> <PDBx:pdbx_nmr_computing entry_id="1ABC"> <PDBx:collection>UXNMR</PDBx:collection> <PDBx:collection_version>940501.3</PDBx:collection_version> <PDBx:processing>FELIX</PDBx:processing> <PDBx:processing_version>1.1</PDBx:processing_version> </PDBx:pdbx_nmr_computing> </PDBx:pdbx_nmr_computingCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 pdbx_nmr_computingCategory This property indicates that datablock has a category holder pdbx_nmr_computingCategory. pdbx_nmr_computingCategory This property indicates that pdbx_nmr_computingCategory. has a category pdbx_nmr_computing. pdbx_nmr_computingItem Abstract datatype property for pdbx_nmr_computing items. reference_to_pdbx_nmr_computing cross-reference to pdbx_nmr_computing. referenced_by_pdbx_nmr_computing cross-reference from pdbx_nmr_computing. XWINNMR UXNMR VNMR Enter the name of the software used for data collection. UXNMR XWINNMR pdbx_nmr_computing.collection_version Enter the version of the software used for data collection. 940501.3 2.1 ANSIG AURELIA Enter the name of the software used for data analysis. AURELIA NMRPip? NMRCap? ANSIG pdbx_nmr_computing.data_analysis_version Enter the version of the software used for data analysis. 3.3 IRMA CORMA MARDIGRAS X-PLOR Enter the name of the software used for iterative relaxation matrix methods. IRMA CORMA MARDIGRAS pdbx_nmr_computing.iterative_relaxation_matrix_version Enter the version of the software used for iterative relaxation matrix methods. 2.2 UXNMR XWINNMR FELIX FELIX95 FELIX98 NMRPipe AZARA FT_NMR Enter the name of the software used for data processing. XWINNMR FELIX95 FELIX98 NMRPipe AZARA pdbx_nmr_computing.processing_version Enter the version of the software used for data processing. 2.1 X-PLOR DISCOVER GROMOS CHARMM SA Enter the name of the software used for refinement. DISCOVER GROMOS CHARMM pdbx_nmr_computing.refinement_version Enter the version of the software used for refinement. 3.1 X-PLOR DIANA DYANA DSPACE DISGEO DGII DISMAN DINOSAUR Enter the name of the software used to calculate the structure. X-PLOR DIANA DSPACE DISGEO pdbx_nmr_computing.structure_solution_version Enter the version of the software used to calculate the structure. 3.1 pdbx_nmr_computing.entry_id The entry ID for the structure determination. 0 pdbx_nmr_constraint_file Items in the pdbx_nmr_constraint_file category record the name of the constraint file, the software used to calculate conformers with the constraint file, and the characteristics of the constraints in the constraint file. 0 1 0 1 0 1 0 1 1 1 1 1 pdbx_nmr_constraint_fileCategory This property indicates that datablock has a category holder pdbx_nmr_constraint_fileCategory. pdbx_nmr_constraint_fileCategory This property indicates that pdbx_nmr_constraint_fileCategory. has a category pdbx_nmr_constraint_file. pdbx_nmr_constraint_fileItem Abstract datatype property for pdbx_nmr_constraint_file items. reference_to_pdbx_nmr_constraint_file cross-reference to pdbx_nmr_constraint_file. referenced_by_pdbx_nmr_constraint_file cross-reference from pdbx_nmr_constraint_file. pdbx_nmr_constraint_file.constraint_number Number of constraints of this type and subtype in the file. 2045 pdbx_nmr_constraint_file.id Local unique identifier for the listed constraint file. pdbx_nmr_constraint_file.software_name Name of the software application that the listed constraint file is used as input. XPLOR-NIH pdbx_nmr_constraint_file.software_ordinal Pointer to attribute ordinal in category software pdbx_nmr_constraint_file.constraint_filename Name of the uploaded file that contains the constraint data. sns_constraints.txt Not applicable NOE NOE buildup NOE not seen PRE PRE solvent CSP general distance alignment tensor chirality dipolar recoupling prochirality disulfide bond hydrogen bond spin diffusion symmetry RDC ROE peptide ring Specific type of constraint. NOE carbohydrate dihedral angle distance dipolar coupling protein dihedral angle nucleic acid dihedral angle coupling constant chemical shift other angle chemical shift anisotropy hydrogen exchange line broadening pseudocontact shift intervector projection angle protein peptide planarity protein other kinds of constraints nucleic acid base planarity nucleic acid other kinds of constraints The general type of constraint (distance, torsion angle, RDC, etc.) distance pdbx_nmr_constraint_file.entry_id Pointer to '_entry.id' 2SNS 0 pdbx_nmr_constraints This section provides a tabulation of constraint data. This example uses the data from the MCP-1 structure determination. Remember this is a dimer so there are intersubunit constraints as well as intrasubunit constraints. <PDBx:pdbx_nmr_constraintsCategory> <PDBx:pdbx_nmr_constraints entry_id="1ABC"> <PDBx:NOE_constraints_total>4458</PDBx:NOE_constraints_total> <PDBx:NOE_intraresidue_total_count>1144</PDBx:NOE_intraresidue_total_count> <PDBx:NOE_long_range_total_count>1356</PDBx:NOE_long_range_total_count> <PDBx:NOE_medium_range_total_count>1004</PDBx:NOE_medium_range_total_count> <PDBx:NOE_sequential_total_count>272</PDBx:NOE_sequential_total_count> <PDBx:protein_phi_angle_constraints_total_count>96</PDBx:protein_phi_angle_constraints_total_count> </PDBx:pdbx_nmr_constraints> </PDBx:pdbx_nmr_constraintsCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 pdbx_nmr_constraintsCategory This property indicates that datablock has a category holder pdbx_nmr_constraintsCategory. pdbx_nmr_constraintsCategory This property indicates that pdbx_nmr_constraintsCategory. has a category pdbx_nmr_constraints. pdbx_nmr_constraintsItem Abstract datatype property for pdbx_nmr_constraints items. reference_to_pdbx_nmr_constraints cross-reference to pdbx_nmr_constraints. referenced_by_pdbx_nmr_constraints cross-reference from pdbx_nmr_constraints. pdbx_nmr_constraints.NA_alpha-angle_constraints_total_count The total number of nucleic acid alpha-angle constraints used in the final structure calculation. 18 pdbx_nmr_constraints.NA_beta-angle_constraints_total_count The total number of nucleic acid beta-angle constraints used in the final structure calculation. 24 pdbx_nmr_constraints.NA_chi-angle_constraints_total_count The total number of nucleic acid chi-angle constraints used in the final structure calculation. 15 pdbx_nmr_constraints.NA_delta-angle_constraints_total_count The total number of nucleic acid delta-angle constraints used in the final structure calculation. 15 pdbx_nmr_constraints.NA_epsilon-angle_constraints_total_count The total number of nucleic acid epsilon-angle constraints used in the final structure calculation. 31 pdbx_nmr_constraints.NA_gamma-angle_constraints_total_count The total number of nucleic acid gamma-angle constraints used in the final structure calculation. 12 pdbx_nmr_constraints.NA_other-angle_constraints_total_count The total number of nucleic acid other-angle constraints used in the final structure calculation. 5 pdbx_nmr_constraints.NA_sugar_pucker_constraints_total_count The total number of nucleic acid sugar pucker constraints used in the final structure calculation. 10 pdbx_nmr_constraints.NOE_constraints_total The total number of all NOE constraints used in the final structure calculation. 4458 pdbx_nmr_constraints.NOE_interentity_total_count The total number of interentity, NOE constraints used in the final structure calculation. This field should only be if system is complex -i.e more than one entity e.g. a dimer or ligand-protein complex 272 pdbx_nmr_constraints.NOE_interproton_distance_evaluation Describe the method used to quantify the NOE and ROE values. NOE buildup curves with 50, 75, 150 ms mixing times were analyzed. Noesy cross peak intensities were classified into three different catagories with distances of 1.8-2.7 A, 1.8-3.5 A, 1.8- 5.0 A for strong, medium and weak NOEs. pdbx_nmr_constraints.NOE_intraresidue_total_count The total number of all intraresidue, [i-j]=0, NOE constraints used in the final structure calculation. 1144 pdbx_nmr_constraints.NOE_long_range_total_count The total number of long range [i-j]>5 NOE constraints used in the final structure calculation. 1356 pdbx_nmr_constraints.NOE_medium_range_total_count The total number of medium range 1<[i-j]<=5 NOE constraints used in the final structure calculation. 682 pdbx_nmr_constraints.NOE_motional_averaging_correction Describe any corrections that were made to the NOE data for motional averaging. Replace with item example text pdbx_nmr_constraints.NOE_pseudoatom_corrections Describe any corrections made for pseudoatoms Pseudo-atoms nomenclature and corrections according to Wuethrich, Billeter, and Braun, J. Mol.Biol.(1983) 169, 949-961. Pseudoatoms were not used. pdbx_nmr_constraints.NOE_sequential_total_count The total number of sequential, [i-j]=1, NOE constraints used in the final structure calculation. 1004 pdbx_nmr_constraints.disulfide_bond_constraints_total_count The total number of disulfide bond constraints used in the final structure calculation. 3 pdbx_nmr_constraints.hydrogen_bond_constraints_total_count The total number of hydrogen bond constraints used in the final structure calculation. 6 pdbx_nmr_constraints.protein_chi_angle_constraints_total_count The total number of chi angle constraints used in the final structure calculation. 66 pdbx_nmr_constraints.protein_other_angle_constraints_total_count The total number of other angle constraints used in the final structure calculation. 0 pdbx_nmr_constraints.protein_phi_angle_constraints_total_count The total number of phi angle constraints used in the final structure calculation 96 pdbx_nmr_constraints.protein_psi_angle_constraints_total_count The total number of psi angle constraints used in the final structure calculation. 0 pdbx_nmr_constraints.entry_id You can leave this blank as an ID will be assigned by the MSD to the constraint file. 0 pdbx_nmr_details Experimental details of the NMR study that have not been described elsewhere in this deposition. 0 1 1 pdbx_nmr_detailsCategory This property indicates that datablock has a category holder pdbx_nmr_detailsCategory. pdbx_nmr_detailsCategory This property indicates that pdbx_nmr_detailsCategory. has a category pdbx_nmr_details. pdbx_nmr_detailsItem Abstract datatype property for pdbx_nmr_details items. reference_to_pdbx_nmr_details cross-reference to pdbx_nmr_details. referenced_by_pdbx_nmr_details cross-reference from pdbx_nmr_details. pdbx_nmr_details.text Additional details describing the NMR experiment. This structure was determined using standard 2D homonuclear techniques. The structure was determined using triple-resonance NMR spectroscopy. pdbx_nmr_details.entry_id The entry ID for the structure determination. 0 pdbx_nmr_ensemble This category contains the information that describes the ensemble of deposited structures. If only an average structure has been deposited skip this section. This example uses the data from the MCP-1 study. <PDBx:pdbx_nmr_ensembleCategory> <PDBx:pdbx_nmr_ensemble entry_id="1ABC"> <PDBx:conformer_selection_criteria>structures with the least restraint violations</PDBx:conformer_selection_criteria> <PDBx:conformers_calculated_total_number>40</PDBx:conformers_calculated_total_number> <PDBx:conformers_submitted_total_number>20</PDBx:conformers_submitted_total_number> <PDBx:representative_conformer>1</PDBx:representative_conformer> </PDBx:pdbx_nmr_ensemble> </PDBx:pdbx_nmr_ensembleCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 pdbx_nmr_ensembleCategory This property indicates that datablock has a category holder pdbx_nmr_ensembleCategory. pdbx_nmr_ensembleCategory This property indicates that pdbx_nmr_ensembleCategory. has a category pdbx_nmr_ensemble. pdbx_nmr_ensembleItem Abstract datatype property for pdbx_nmr_ensemble items. reference_to_pdbx_nmr_ensemble cross-reference to pdbx_nmr_ensemble. referenced_by_pdbx_nmr_ensemble cross-reference from pdbx_nmr_ensemble. pdbx_nmr_ensemble.average_constraint_violations_per_residue The average number of constraint violations on a per residue basis for the ensemble. 0.25 pdbx_nmr_ensemble.average_constraints_per_residue The average number of constraints per residue for the ensemble 30.2 pdbx_nmr_ensemble.average_distance_constraint_violation The average distance restraint violation for the ensemble. 0.11 pdbx_nmr_ensemble.average_torsion_angle_constraint_violation The average torsion angle constraint violation for the ensemble. 2.4 pdbx_nmr_ensemble.conformer_selection_criteria By highlighting the appropriate choice(s), describe how the submitted conformer (models) were selected. structures with the lowest energy structures with the least restraint violations structures with acceptable covalent geometry structures with favorable non-bond energy target function back calculated data agree with experimental NOESY spectrum all calculated structures submitted The submitted conformer models are the 25 structures with the lowest energy. The submitted conformer models are those with the fewest number of constraint violations. pdbx_nmr_ensemble.conformers_calculated_total_number The total number of conformer (models) that were calculated in the final round. 40 pdbx_nmr_ensemble.conformers_submitted_total_number The number of conformer (models) that are submitted for the ensemble. 20 pdbx_nmr_ensemble.distance_constraint_violation_method Describe the method used to calculate the distance constraint violation statistics, i.e. are they calculated over all the distance constraints or calculated for violations only? Statistics were calculated over all of the distance constraints. Statistics were calculated for violations only pdbx_nmr_ensemble.maximum_distance_constraint_violation The maximum distance constraint violation for the ensemble. 0.4 pdbx_nmr_ensemble.maximum_lower_distance_constraint_violation The maximum lower distance constraint violation for the ensemble. 0.3 pdbx_nmr_ensemble.maximum_torsion_angle_constraint_violation The maximum torsion angle constraint violation for the ensemble. 4 pdbx_nmr_ensemble.maximum_upper_distance_constraint_violation The maximum upper distance constraint violation for the ensemble. 0.4 pdbx_nmr_ensemble.representative_conformer The number of the conformer identified as most representative. 20 pdbx_nmr_ensemble.torsion_angle_constraint_violation_method This item describes the method used to calculate the torsion angle constraint violation statistics. i.e. are the entered values based on all torsion angle or calculated for violations only? Statistics were calculated over all the torsion angle constraints. Statistics were calculated for torsion angle constraints violations only. pdbx_nmr_ensemble.entry_id Leave this blank as the ID is provided by the MSD 0 pdbx_nmr_ensemble_rms Structural statistics are derived from molecular dynamics and simulated annealing programs. This example is derived from the MCP-1 structure calculation statistics. For this structure the statistics were calculated over residues 5-69 for both the monomer and dimer . <PDBx:pdbx_nmr_ensemble_rmsCategory> <PDBx:pdbx_nmr_ensemble_rms entry_id="1ABC"> <PDBx:atom_type>all heavy atoms</PDBx:atom_type> <PDBx:chain_range_begin>A</PDBx:chain_range_begin> <PDBx:chain_range_end>A</PDBx:chain_range_end> <PDBx:distance_rms_dev>0.22</PDBx:distance_rms_dev> <PDBx:distance_rms_dev_error>0.06</PDBx:distance_rms_dev_error> <PDBx:residue_range_begin>5</PDBx:residue_range_begin> <PDBx:residue_range_end>69</PDBx:residue_range_end> </PDBx:pdbx_nmr_ensemble_rms> </PDBx:pdbx_nmr_ensemble_rmsCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 pdbx_nmr_ensemble_rmsCategory This property indicates that datablock has a category holder pdbx_nmr_ensemble_rmsCategory. pdbx_nmr_ensemble_rmsCategory This property indicates that pdbx_nmr_ensemble_rmsCategory. has a category pdbx_nmr_ensemble_rms. pdbx_nmr_ensemble_rmsItem Abstract datatype property for pdbx_nmr_ensemble_rms items. reference_to_pdbx_nmr_ensemble_rms cross-reference to pdbx_nmr_ensemble_rms. referenced_by_pdbx_nmr_ensemble_rms cross-reference from pdbx_nmr_ensemble_rms. backbone heavy atoms side chain heavy atoms all heavy atoms all atoms all backbone atoms Statistics are often calculated over only some of the atoms, e.g. backbone, or heavy atoms. Describe which type of atoms are used for the statistical analysis. backbone atoms heavy atoms pdbx_nmr_ensemble_rms.bond_angle_rms_dev The bond angle rmsd to the target values for the ensemble. 0.60 pdbx_nmr_ensemble_rms.bond_angle_rms_dev_error The error in the bond angle rmsd. 0.01 pdbx_nmr_ensemble_rms.chain_range_begin The beginning chain id. A pdbx_nmr_ensemble_rms.chain_range_end The ending chain id: A pdbx_nmr_ensemble_rms.coord_average_rmsd_method Describe the method for calculating the coordinate average rmsd. Replace with item example text pdbx_nmr_ensemble_rms.covalent_bond_rms_dev The covalent bond rmsd to the target value for the ensemble. 0.0066 pdbx_nmr_ensemble_rms.covalent_bond_rms_dev_error The error in the covalent bond rmsd. 0.0001 pdbx_nmr_ensemble_rms.dihedral_angles_rms_dev The dihedral angle rmsd to the target values for the ensemble. 0.66 pdbx_nmr_ensemble_rms.dihedral_angles_rms_dev_error The error of the rmsd dihedral angles. 0.07 pdbx_nmr_ensemble_rms.distance_rms_dev The distance rmsd to the mean structure for the ensemble of structures. 0.22 pdbx_nmr_ensemble_rms.distance_rms_dev_error The error in the distance rmsd. 0.07 pdbx_nmr_ensemble_rms.improper_torsion_angle_rms_dev The improper torsion angle rmsd to the target values for the ensemble. 0.64 pdbx_nmr_ensemble_rms.improper_torsion_angle_rms_dev_error The error in the improper torsion angle rmsd. 0.04 pdbx_nmr_ensemble_rms.peptide_planarity_rms_dev The peptide planarity rmsd. 0.11 pdbx_nmr_ensemble_rms.peptide_planarity_rms_dev_error The error in the peptide planarity rmsd. 0.05 pdbx_nmr_ensemble_rms.residue_range_begin Structure statistics are often calculated only over the well-ordered region(s) of the biopolymer. Portions of the macromolecule are often mobile and disordered, hence they are excluded in calculating the statistics. To define the range(s) over which the statistics are calculated, enter the beginning residue number(s): e.g. if the regions used were 5-32 and 41-69, enter 5,41 5 41 pdbx_nmr_ensemble_rms.residue_range_end The ending residue number: e.g. 32,69. 32 69 pdbx_nmr_ensemble_rms.entry_id '?' 0 pdbx_nmr_exptl In this section, enter information on those experiments that were used to generate constraint data. For each NMR experiment indicate which sample and which sample conditions were used for the experiment. This example was taken from the MCP-1 study. <PDBx:pdbx_nmr_exptlCategory> <PDBx:pdbx_nmr_exptl conditions_id="1" experiment_id="1" solution_id="3"> <PDBx:type>3D_15N-separated_NOESY</PDBx:type> </PDBx:pdbx_nmr_exptl> <PDBx:pdbx_nmr_exptl conditions_id="1" experiment_id="2" solution_id="1"> <PDBx:type>3D_13C-separated_NOESY</PDBx:type> </PDBx:pdbx_nmr_exptl> <PDBx:pdbx_nmr_exptl conditions_id="2" experiment_id="3" solution_id="1"> <PDBx:type>4D_13C/15N-separated_NOESY</PDBx:type> </PDBx:pdbx_nmr_exptl> <PDBx:pdbx_nmr_exptl conditions_id="1" experiment_id="4" solution_id="1"> <PDBx:type>4D_13C-separated_NOESY</PDBx:type> </PDBx:pdbx_nmr_exptl> <PDBx:pdbx_nmr_exptl conditions_id="1" experiment_id="5" solution_id="1"> <PDBx:type>3D_15N-separated_ROESY</PDBx:type> </PDBx:pdbx_nmr_exptl> <PDBx:pdbx_nmr_exptl conditions_id="1" experiment_id="6" solution_id="3"> <PDBx:type>3D_13C-separated_ROESY</PDBx:type> </PDBx:pdbx_nmr_exptl> </PDBx:pdbx_nmr_exptlCategory> 0 1 0 1 0 1 1 1 1 pdbx_nmr_exptlCategory This property indicates that datablock has a category holder pdbx_nmr_exptlCategory. pdbx_nmr_exptlCategory This property indicates that pdbx_nmr_exptlCategory. has a category pdbx_nmr_exptl. pdbx_nmr_exptlItem Abstract datatype property for pdbx_nmr_exptl items. reference_to_pdbx_nmr_exptl cross-reference to pdbx_nmr_exptl. referenced_by_pdbx_nmr_exptl cross-reference from pdbx_nmr_exptl. isotropic anisotropic Physical state of the sample either anisotropic or isotropic. isotropic pdbx_nmr_exptl.spectrometer_id Pointer to '_pdbx_nmr_spectrometer.spectrometer_id' pdbx_nmr_exptl.type The type of NMR experiment. 2D NOESY 3D_15N-separated_NOESY 3D_13C-separated_NOESY 4D_13C-separated_NOESY 4D_13C/15N-separated_NOESY 3D_15N-separated_ROESY 3D_13C-separated_ROESY HNCA-J HNHA DQF-COSY P-COSY PE-COSY E-COSY pdbx_nmr_exptl.conditions_id The number to identify the set of sample conditions. 1 2 3 pdbx_nmr_exptl.experiment_id A numerical ID for each experiment. 1 2 3 pdbx_nmr_exptl.solution_id The solution_id from the Experimental Sample to identify the sample that these conditions refer to. [Remember to save the entries here before returning to the Experimental Sample form] 1 2 3 0 pdbx_nmr_exptl_sample The chemical constituents of each NMR sample. Each sample is identified by a number and each component in the sample is identified by name. Example 1 This example was taken from the study of MCP-1 which is a dimer under the conditions studied. Three solutions with different isotope compositions were studied. <PDBx:pdbx_nmr_exptl_sampleCategory> <PDBx:pdbx_nmr_exptl_sample component="MCP-1" solution_id="1"> <PDBx:concentration>2</PDBx:concentration> <PDBx:concentration_units>mM</PDBx:concentration_units> <PDBx:isotopic_labeling>U-15N,13C</PDBx:isotopic_labeling> </PDBx:pdbx_nmr_exptl_sample> <PDBx:pdbx_nmr_exptl_sample component="H2O" solution_id="1"> <PDBx:concentration>90</PDBx:concentration> <PDBx:concentration_units>&#37;</PDBx:concentration_units> <PDBx:isotopic_labeling xsi:nil="true" /> </PDBx:pdbx_nmr_exptl_sample> <PDBx:pdbx_nmr_exptl_sample component="D2O" solution_id="1"> <PDBx:concentration>10</PDBx:concentration> <PDBx:concentration_units>&#37;</PDBx:concentration_units> <PDBx:isotopic_labeling xsi:nil="true" /> </PDBx:pdbx_nmr_exptl_sample> </PDBx:pdbx_nmr_exptl_sampleCategory> Example 2 This example was taken from the study of MCP-1 which is a dimer under the conditions studied. Three solutions with different isotope compositions were studied. <PDBx:pdbx_nmr_exptl_sampleCategory> <PDBx:pdbx_nmr_exptl_sample component="MCP-1" solution_id="2"> <PDBx:concentration>1</PDBx:concentration> <PDBx:concentration_units>mM</PDBx:concentration_units> <PDBx:isotopic_labeling>U-50&#37; 15N</PDBx:isotopic_labeling> </PDBx:pdbx_nmr_exptl_sample> <PDBx:pdbx_nmr_exptl_sample component="H2O" solution_id="2"> <PDBx:concentration>90</PDBx:concentration> <PDBx:concentration_units>&#37;</PDBx:concentration_units> <PDBx:isotopic_labeling xsi:nil="true" /> </PDBx:pdbx_nmr_exptl_sample> <PDBx:pdbx_nmr_exptl_sample component="D2O" solution_id="2"> <PDBx:concentration>10</PDBx:concentration> <PDBx:concentration_units>&#37;</PDBx:concentration_units> <PDBx:isotopic_labeling xsi:nil="true" /> </PDBx:pdbx_nmr_exptl_sample> </PDBx:pdbx_nmr_exptl_sampleCategory> 0 1 0 1 0 1 0 1 0 1 1 1 pdbx_nmr_exptl_sampleCategory This property indicates that datablock has a category holder pdbx_nmr_exptl_sampleCategory. pdbx_nmr_exptl_sampleCategory This property indicates that pdbx_nmr_exptl_sampleCategory. has a category pdbx_nmr_exptl_sample. pdbx_nmr_exptl_sampleItem Abstract datatype property for pdbx_nmr_exptl_sample items. reference_to_pdbx_nmr_exptl_sample cross-reference to pdbx_nmr_exptl_sample. referenced_by_pdbx_nmr_exptl_sample cross-reference from pdbx_nmr_exptl_sample. pdbx_nmr_exptl_sample.concentration The concentration value of the component. 2.0 2.7 0.01 pdbx_nmr_exptl_sample.concentration_err Estimate for the standard error associated with the concentration value of the sample component. 0.2 pdbx_nmr_exptl_sample.concentration_range The concentration range for the component. 2.0-2.2 2.7-3.5 0.01-0.05 % mM mg/mL nM pM M g/L ug/mL mg mg/L mg/uL ug/uL uM v/v w/v w/w % w/v % w/w % v/v saturated na The concentration units of the component. mg/mL for mg per milliliter mM for millimolar % for percent by volume pdbx_nmr_exptl_sample.isotopic_labeling The isotopic composition of each component, including the % labeling level, if known. For example: 1. Uniform (random) labeling with 15N: U-15N 2. Uniform (random) labeling with 13C, 15N at known labeling levels: U-95% 13C;U-98% 15N 3. Residue selective labeling: U-95% 15N-Thymine 4. Site specific labeling: 95% 13C-Ala18, 5. Natural abundance labeling in an otherwise uniformly labled biomolecule is designated by NA: U-13C; NA-K,H U-13C,15N U-2H pdbx_nmr_exptl_sample.component The name of each component in the sample ribonuclease DNA strand 1 TRIS buffer sodium chloride H2O D2O pdbx_nmr_exptl_sample.solution_id The name (number) of the sample. 1 2 3 0 pdbx_nmr_exptl_sample_conditions The experimental conditions used to for each sample. Each set of conditions is identified by a numerical code. This example was taken from a pH stability study. <PDBx:pdbx_nmr_exptl_sample_conditionsCategory> <PDBx:pdbx_nmr_exptl_sample_conditions conditions_id="1"> <PDBx:ionic_strength>25mM NaCl</PDBx:ionic_strength> <PDBx:pH>7</PDBx:pH> <PDBx:pressure>ambient</PDBx:pressure> <PDBx:temperature>298</PDBx:temperature> </PDBx:pdbx_nmr_exptl_sample_conditions> <PDBx:pdbx_nmr_exptl_sample_conditions conditions_id="2"> <PDBx:ionic_strength>25mM NaCl</PDBx:ionic_strength> <PDBx:pH>3</PDBx:pH> <PDBx:pressure>ambient</PDBx:pressure> <PDBx:temperature>298</PDBx:temperature> </PDBx:pdbx_nmr_exptl_sample_conditions> </PDBx:pdbx_nmr_exptl_sample_conditionsCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 pdbx_nmr_exptl_sample_conditionsCategory This property indicates that datablock has a category holder pdbx_nmr_exptl_sample_conditionsCategory. pdbx_nmr_exptl_sample_conditionsCategory This property indicates that pdbx_nmr_exptl_sample_conditionsCategory. has a category pdbx_nmr_exptl_sample_conditions. pdbx_nmr_exptl_sample_conditionsItem Abstract datatype property for pdbx_nmr_exptl_sample_conditions items. reference_to_pdbx_nmr_exptl_sample_conditions cross-reference to pdbx_nmr_exptl_sample_conditions. referenced_by_pdbx_nmr_exptl_sample_conditions cross-reference from pdbx_nmr_exptl_sample_conditions. pdbx_nmr_exptl_sample_conditions.details General details describing conditions of both the sample and the environment during measurements. The high salinity of the sample may have contributed to overheating of the sample during experiments with long saturation periods like the TOCSY experiments. pdbx_nmr_exptl_sample_conditions.ionic_strength The ionic strength at which the NMR data were collected -in lieu of this enter the concentration and identity of the salt in the sample. pdbx_nmr_exptl_sample_conditions.ionic_strength_err Estimate of the standard error for the value for the sample ionic strength. 0.2 M mM Not defined Units for the value of the sample condition ionic strength.. M pdbx_nmr_exptl_sample_conditions.label A descriptive label that uniquely identifies this set of sample conditions. conditions_1 pdbx_nmr_exptl_sample_conditions.pH The pH at which the NMR data were collected. 3.1 7.0 pdbx_nmr_exptl_sample_conditions.pH_err Estimate of the standard error for the value for the sample pH. 0.05 pH pD pH* Not defined Units for the value of the sample condition pH. pH pdbx_nmr_exptl_sample_conditions.pressure The pressure at which NMR data were collected. ambient 1atm pdbx_nmr_exptl_sample_conditions.pressure_err Estimate of the standard error for the value for the sample pressure. 0.01 pdbx_nmr_exptl_sample_conditions.pressure_units The units of pressure at which NMR data were collected. Pa atm Torr pdbx_nmr_exptl_sample_conditions.temperature The temperature (in kelvin) at which NMR data were collected. 298 pdbx_nmr_exptl_sample_conditions.temperature_err Estimate of the standard error for the value for the sample temperature. 0.2 K C Not defined Units for the value of the sample condition temperature. K pdbx_nmr_exptl_sample_conditions.conditions_id The condition number as defined above. 1 2 3 0 pdbx_nmr_force_constants The final force constants, including units, employed for the various experimental constraints, covalent geometry constraints, and the non-bonded interaction terms in the target function used for simulated annealing. This example is taken from a study of BAF, a dimeric DNA binding protein. The final force constants in the target function used for simulated annealing are: Experimental Constraint terms: Distance (NOE,H-bonds), Torsion angles, J coupling, 13C shifts, 1H shifts, Dipolar coupling, D isotope shifts Covalent Geometry Constraint terms: Bond lengths, Angles, Impropers Non-bonded Interaction terms: van der Waals, Type of van der Waals term, Conformational database potential, Radius of gyration. <PDBx:pdbx_nmr_force_constantsCategory> <PDBx:pdbx_nmr_force_constants entry_id="1ABC"> <PDBx:covalent_geom_bond_term>1000.</PDBx:covalent_geom_bond_term> <PDBx:covalent_geom_bond_term_units>kcal/mol/A**2</PDBx:covalent_geom_bond_term_units> <PDBx:exptl_13C_shift_term>0.5</PDBx:exptl_13C_shift_term> <PDBx:exptl_13C_shift_term_units>kcal/mol/ppm**2</PDBx:exptl_13C_shift_term_units> <PDBx:exptl_1H_shift_term>7.5</PDBx:exptl_1H_shift_term> <PDBx:exptl_1H_shift_term_units>kcal/mol/ppm**2</PDBx:exptl_1H_shift_term_units> <PDBx:exptl_J_coupling_term>1.</PDBx:exptl_J_coupling_term> <PDBx:exptl_J_coupling_term_units>kcal/mol/Hz**2</PDBx:exptl_J_coupling_term_units> <PDBx:exptl_distance_term>30.</PDBx:exptl_distance_term> <PDBx:exptl_distance_term_units>kcal/mol/A**2</PDBx:exptl_distance_term_units> <PDBx:exptl_torsion_angles_term>200.</PDBx:exptl_torsion_angles_term> <PDBx:exptl_torsion_angles_term_units>kcal/mol/rad**2</PDBx:exptl_torsion_angles_term_units> <PDBx:non-bonded_inter_van_der_Waals_term_type>4.</PDBx:non-bonded_inter_van_der_Waals_term_type> <PDBx:non-bonded_inter_van_der_Waals_term_units>kcal/mol/A**4</PDBx:non-bonded_inter_van_der_Waals_term_units> </PDBx:pdbx_nmr_force_constants> </PDBx:pdbx_nmr_force_constantsCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 pdbx_nmr_force_constantsCategory This property indicates that datablock has a category holder pdbx_nmr_force_constantsCategory. pdbx_nmr_force_constantsCategory This property indicates that pdbx_nmr_force_constantsCategory. has a category pdbx_nmr_force_constants. pdbx_nmr_force_constantsItem Abstract datatype property for pdbx_nmr_force_constants items. reference_to_pdbx_nmr_force_constants cross-reference to pdbx_nmr_force_constants. referenced_by_pdbx_nmr_force_constants cross-reference from pdbx_nmr_force_constants. pdbx_nmr_force_constants.covalent_geom_angles_term The final force constant for covalent geometry angle constraints term employed in the target function used for simulated annealing. 500 kcal/mol/rad**2 kJ/mol/rad**2 other The units for the force constant for the covalent geometry angle constraints term. kcal/mol/rad**2 pdbx_nmr_force_constants.covalent_geom_bond_term The final force constant for the covalent geometry bond length constraints term employed in the target function used for simulated annealing. 1000 kcal/mol/A**2 kJ/mol/nm**2 other The units for the force constant for the covalent geometry bond length constraints term. kcal/mol/A**2 pdbx_nmr_force_constants.covalent_geom_impropers_term The final force constant for covalent geometry impropers contstraints term employed in the target function used for simulated annealing. 500 kcal/mol/rad**2 kJ/mol/rad**2 other The units for the force constant for the covalent geometry impropers constraints term. kcal/mol/rad**2 pdbx_nmr_force_constants.exptl_13C_shift_term The final force constant for 13C shift constraints term employed in the target function used for simulated annealing. 0.5 kcal/mol/ppm**2 kJ/mol/ppm**2 other The units for the force constant for the 13C shift constraints term. kcal/mol/ppm**2 pdbx_nmr_force_constants.exptl_1H_shift_term The final force constant for 1H shift constraints term employed in the target function used for simulated annealing. 7.5 kcal/mol/ppm**2 kJ/mol/ppm**2 other The units for the force constant for the 1H shift constraints term. kcal/mol/ppm**2 pdbx_nmr_force_constants.exptl_D_isotope_shift_term The final force constant for Deuterium isotope shift constraints term employed in the target function used for simulated annealing. 0.5 kcal/mol/ppb**2 kJ/mol/ppb**2 other The units for the force constant for the Deuterium isotope shift constraints term. kcal/mol/ppb**2 pdbx_nmr_force_constants.exptl_J_coupling_term The final force constant for J coupling term employed in the target function used for simulated annealing. 1 kcal/mol/Hz**2 kJ/mol/Hz**2 other The units for the force constant for the J coupling term. kcal/mol/Hz**2 pdbx_nmr_force_constants.exptl_dipolar_coupling_term The final force constant for dipolar coupling constraint term employed in the target function used for simulated annealing. 1 kcal/mol/Hz**2 kJ/mol/Hz**2 other The units for the force constant for the dipolar coupling constraints term. kcal/mol/Hz**2 pdbx_nmr_force_constants.exptl_distance_term The final force constant for distance (NOEs) constraints term employed in the target function used for simulated annealing. 30 kcal/mol/A**2 kJ/mol/nm**2 other The units for the force constant for the distance constraints term. kcal/mol/ A**2 pdbx_nmr_force_constants.exptl_torsion_angles_term The final force constant for the torsion angle term employed in the target function used for simulated annealing. 200 kcal/mol/rad**2 kJ/mol/rad**2 author The units for the force constant for the torsion angle constraints term. kcal/mol/rad**2 pdbx_nmr_force_constants.non-bonded_inter_conf_db_potential_term The force constant used for the non-bonded interaction conformational database potential term employed in the target function used for simulated annealing. 1.0 pdbx_nmr_force_constants.non-bonded_inter_radius_of_gyration_term The force constant used for the non-bonded interaction radius of gyration term employed in the target function used for simulated annealing. 100 kcal/mol/ A**2 kJ/mol/ nm**4 other The units for the force constant for the radius of gyration term. kcal/mol/ A**2 pdbx_nmr_force_constants.non-bonded_inter_van_der_Waals_term The force constant used for the non-bonded interaction van der Waals term employed in the target function used for simulated annealing. 4 quartic other The type of van der Waals term employed in the target function used for simulated annealing. quartic kcal/mol/A**4 kJ/mol/nm**4 other The units for the force constant for the van der Waals term. kcal/mol/ A**4 pdbx_nmr_force_constants.entry_id You can leave this blank as an ID will be assigned by the RCSB. 0 pdbx_nmr_refine Describe the method and details of the refinement of the deposited structure. This example is drawn from the MCP-1 structure. <PDBx:pdbx_nmr_refineCategory> <PDBx:pdbx_nmr_refine entry_id="1ABC" software_ordinal="1"> <PDBx:method>torsion angle dynamics</PDBx:method> </PDBx:pdbx_nmr_refine> </PDBx:pdbx_nmr_refineCategory> 0 1 0 1 1 1 pdbx_nmr_refineCategory This property indicates that datablock has a category holder pdbx_nmr_refineCategory. pdbx_nmr_refineCategory This property indicates that pdbx_nmr_refineCategory. has a category pdbx_nmr_refine. pdbx_nmr_refineItem Abstract datatype property for pdbx_nmr_refine items. reference_to_pdbx_nmr_refine cross-reference to pdbx_nmr_refine. referenced_by_pdbx_nmr_refine cross-reference from pdbx_nmr_refine. pdbx_nmr_refine.details Additional details about the NMR refinement. Additional comments about the NMR refinement can be placed here, e.g. the structures are based on a total of 3344 restraints, 3167 are NOE-derived distance constraints, 68 dihedral angle restraints,109 distance restraints from hydrogen bonds. pdbx_nmr_refine.method The method used to determine the structure. distance geometry simulated annealing molecular dynamics matrix relaxation torsion angle dynamics pdbx_nmr_refine.entry_id You can leave this blank as an ID will be assigned by the RCSB to the constraint file. pdbx_nmr_refine.software_ordinal Pointer to attribute ordinal in category software 0 pdbx_nmr_representative An average structure is often calculated in addition to the ensemble, or one of the ensemble is selected as a representative structure. This section describes selection of the representative structure. This example is drawn from the MCP-1 structure. <PDBx:pdbx_nmr_representativeCategory> <PDBx:pdbx_nmr_representative entry_id="1ABC"> <PDBx:conformer_id>15</PDBx:conformer_id> <PDBx:selection_criteria>lowest energy</PDBx:selection_criteria> </PDBx:pdbx_nmr_representative> </PDBx:pdbx_nmr_representativeCategory> 0 1 0 1 1 pdbx_nmr_representativeCategory This property indicates that datablock has a category holder pdbx_nmr_representativeCategory. pdbx_nmr_representativeCategory This property indicates that pdbx_nmr_representativeCategory. has a category pdbx_nmr_representative. pdbx_nmr_representativeItem Abstract datatype property for pdbx_nmr_representative items. reference_to_pdbx_nmr_representative cross-reference to pdbx_nmr_representative. referenced_by_pdbx_nmr_representative cross-reference from pdbx_nmr_representative. pdbx_nmr_representative.conformer_id If a member of the ensemble has been selected as a representative structure, identify it by its model number. 15 pdbx_nmr_representative.selection_criteria By highlighting the appropriate choice(s), describe the criteria used to select this structure as a representative structure, or if an average structure has been calculated describe how this was done. The structure closest to the average. The structure with the lowest energy was selected. The structure with the fewest number of violations was selected. A minimized average structure was calculated. pdbx_nmr_representative.entry_id msd will assign the ID. 0 pdbx_nmr_sample_details Complete description of each NMR sample, including the solvent system used. This example was taken from the study of MCP-1 which is a dimer under the conditions studied. Three solutions with different isotope compositions were studied. <PDBx:pdbx_nmr_sample_detailsCategory> <PDBx:pdbx_nmr_sample_details solution_id="1"> <PDBx:contents>2 mM U-15N,13C, H2O 90 &#37;, D2O 10 &#37;</PDBx:contents> <PDBx:solvent_system>MCP-1</PDBx:solvent_system> </PDBx:pdbx_nmr_sample_details> <PDBx:pdbx_nmr_sample_details solution_id="2"> <PDBx:contents>1 mM U-50&#37; 15N, MCP-1 1 mM U-50&#37; 13C, H2O 90 &#37;, D2O 10 &#37;</PDBx:contents> <PDBx:solvent_system>MCP-1</PDBx:solvent_system> </PDBx:pdbx_nmr_sample_details> <PDBx:pdbx_nmr_sample_details solution_id="3"> <PDBx:contents>2 mM U-15N, H2O 90 &#37;, D2O 10 &#37;</PDBx:contents> <PDBx:solvent_system>MCP-1</PDBx:solvent_system> </PDBx:pdbx_nmr_sample_details> </PDBx:pdbx_nmr_sample_detailsCategory> 0 1 0 1 0 1 0 1 0 1 1 pdbx_nmr_sample_detailsCategory This property indicates that datablock has a category holder pdbx_nmr_sample_detailsCategory. pdbx_nmr_sample_detailsCategory This property indicates that pdbx_nmr_sample_detailsCategory. has a category pdbx_nmr_sample_details. pdbx_nmr_sample_detailsItem Abstract datatype property for pdbx_nmr_sample_details items. reference_to_pdbx_nmr_sample_details cross-reference to pdbx_nmr_sample_details. referenced_by_pdbx_nmr_sample_details cross-reference from pdbx_nmr_sample_details. pdbx_nmr_sample_details.contents A complete description of each NMR sample. Include the concentration and concentration units for each component (include buffers, etc.). For each component describe the isotopic composition, including the % labeling level, if known. For example: 1. Uniform (random) labeling with 15N: U-15N 2. Uniform (random) labeling with 13C, 15N at known labeling levels: U-95% 13C;U-98% 15N 3. Residue selective labeling: U-95% 15N-Thymine 4. Site specific labeling: 95% 13C-Ala18, 5. Natural abundance labeling in an otherwise uniformly labeled biomolecule is designated by NA: U-13C; NA-K,H 2mM Ribonuclease U-15N,13C; 50mM phosphate buffer NA; 90% H2O, 10% D2O pdbx_nmr_sample_details.details Brief description of the sample providing additional information not captured by other items in the category. The added glycerol was used to raise the viscosity of the solution to 1.05 poisson. pdbx_nmr_sample_details.label A value that uniquely identifies this sample from the other samples listed in the entry. 15N_sample pdbx_nmr_sample_details.solvent_system The solvent system used for this sample. 90% H2O, 10% D2O solution solid bicelle emulsion fiber filamentous virus gel solution gel solid liposome membrane micelle lyophilized powder oriented membrane film fibrous protein polycrystalline powder reverse micelle single crystal A descriptive term for the sample that defines the general physical properties of the sample. bicelle pdbx_nmr_sample_details.solution_id The name (number) of the sample. 1 2 3 0 pdbx_nmr_software Description of the software that was used for data collection, data processing, data analysis, structure calculations and refinement. The description should include the name of the software, the author of the software and the version used. This example describes the software used in the MCP-1 study. <PDBx:pdbx_nmr_softwareCategory> <PDBx:pdbx_nmr_software ordinal="1"> <PDBx:authors>Bruker</PDBx:authors> <PDBx:classification>collection</PDBx:classification> <PDBx:name>UXNMR</PDBx:name> <PDBx:version>940501.3</PDBx:version> </PDBx:pdbx_nmr_software> <PDBx:pdbx_nmr_software ordinal="2"> <PDBx:authors>Hare</PDBx:authors> <PDBx:classification>processing</PDBx:classification> <PDBx:name>FELIX</PDBx:name> <PDBx:version>1.1</PDBx:version> </PDBx:pdbx_nmr_software> <PDBx:pdbx_nmr_software ordinal="3"> <PDBx:authors>Kraulis</PDBx:authors> <PDBx:classification>data analysis</PDBx:classification> <PDBx:name>ANSIG</PDBx:name> <PDBx:version>3.0</PDBx:version> </PDBx:pdbx_nmr_software> <PDBx:pdbx_nmr_software ordinal="4"> <PDBx:authors>Brunger</PDBx:authors> <PDBx:classification>structure calculation</PDBx:classification> <PDBx:name>X-PLOR</PDBx:name> <PDBx:version>3.8</PDBx:version> </PDBx:pdbx_nmr_software> </PDBx:pdbx_nmr_softwareCategory> 0 1 1 1 0 1 1 1 0 1 1 pdbx_nmr_softwareCategory This property indicates that datablock has a category holder pdbx_nmr_softwareCategory. pdbx_nmr_softwareCategory This property indicates that pdbx_nmr_softwareCategory. has a category pdbx_nmr_software. pdbx_nmr_softwareItem Abstract datatype property for pdbx_nmr_software items. reference_to_pdbx_nmr_software cross-reference to pdbx_nmr_software. referenced_by_pdbx_nmr_software cross-reference from pdbx_nmr_software. pdbx_nmr_software.authors The name of the authors of the software used in this procedure. Brunger Guentert pdbx_nmr_software.classification The purpose of the software. collection processing data analysis structure solution refinement iterative matrix relaxation pdbx_nmr_software.details Text description of the software. pdbx_nmr_software.name The name of the software used for the task. ANSIG AURELIA AZARA CHARMM CoMAND CORMA DIANA DYANA DSPACE DISGEO DGII DISMAN DINOSAUR DISCOVER FELIX FT_NMR GROMOS IRMA MARDIGRAS NMRPipe SA UXNMR VNMR X-PLOR XWINNMR pdbx_nmr_software.version The version of the software. 940501.3 2.1 pdbx_nmr_software.ordinal An ordinal index for this category 1 2 0 pdbx_nmr_software_task Items in the pdbx_nmr_software_task category provide information about software workflow in the NMR experiment. 1 1 1 pdbx_nmr_software_taskCategory This property indicates that datablock has a category holder pdbx_nmr_software_taskCategory. pdbx_nmr_software_taskCategory This property indicates that pdbx_nmr_software_taskCategory. has a category pdbx_nmr_software_task. pdbx_nmr_software_taskItem Abstract datatype property for pdbx_nmr_software_task items. reference_to_pdbx_nmr_software_task cross-reference to pdbx_nmr_software_task. referenced_by_pdbx_nmr_software_task cross-reference from pdbx_nmr_software_task. pdbx_nmr_software_task.entry_id Pointer to '_entry.id' 2SNS pdbx_nmr_software_task.software_ordinal Pointer to attribute ordinal in category software 1 collection chemical shift assignment chemical shift calculation data analysis geometry optimization peak picking processing refinement structure solution A word or brief phrase that describes the task that a software application was used to carry out. chemical shift assignment 0 pdbx_nmr_spectral_dim Items in the spectral_dim category describe the parameters of each dimension in the NMR experiment used to generate the spectral peak list. 1 1 1 1 0 1 0 1 0 1 0 1 1 1 1 1 1 1 1 1 1 pdbx_nmr_spectral_dimCategory This property indicates that datablock has a category holder pdbx_nmr_spectral_dimCategory. pdbx_nmr_spectral_dimCategory This property indicates that pdbx_nmr_spectral_dimCategory. has a category pdbx_nmr_spectral_dim. pdbx_nmr_spectral_dimItem Abstract datatype property for pdbx_nmr_spectral_dim items. reference_to_pdbx_nmr_spectral_dim cross-reference to pdbx_nmr_spectral_dim. referenced_by_pdbx_nmr_spectral_dim cross-reference from pdbx_nmr_spectral_dim. pdbx_nmr_spectral_dim.atom_isotope_number The mass number for the specified atom. 13 pdbx_nmr_spectral_dim.center_frequency_offset The center frequency offset for the spectral dimension specified. 4.76 pdbx_nmr_spectral_dim.encoded_source_dimension_id Pointer to '_pdbx_nmr_spectral_dim.id'. The spectral dimension in a reduced dimensionality experiment that is the source of the magnetization that has been encoded. 3 pdbx_nmr_spectral_dim.encoding_code Code describing how information from one spectral dimension has been encoded in another dimension in for example a reduced dimensionality experiment. CO in CA pdbx_nmr_spectral_dim.magnetization_linkage_id The magnetization linkage ID is used to designate dimensions of a multidimensional NMR experiment where the nuclei observed in the dimensions are directly linked by a one bond scalar coupling. For example, the amide proton and amide nitrogen in an 1H-15N HSQC experiment. 1 pdbx_nmr_spectral_dim.sweep_width The width of the spectral window observed in Hz. 6132.234 Hz ppm The units for the sweep width value (Hz or ppm) Hz ppm aliased folded not observed The type of spectral folding/aliasing that was used or occurred when the spectrum was collected. aliased folded not observed pdbx_nmr_spectral_dim.atom_type The value for this tag is a standard IUPAC abbreviation for an element (i.e., H, C, N, P, etc). C pdbx_nmr_spectral_dim.entry_id Pointer to '_entry.id' 2DSX pdbx_nmr_spectral_dim.id An integer value that specifies the dimension of a multidimensional NMR spectrum. 2 pdbx_nmr_spectral_dim.spectral_peak_list_id Pointer to '_pdbx_nmr_spectral_peak_list.id' pdbx_nmr_spectral_dim.spectral_region A code defining the type of nuclei that would be expected to be observed in the spectral region observed in the dimension of the spectrum. CA 0 pdbx_nmr_spectral_peak_list Items in the pdbx_nmr_spectral_peak_list category provide information about a list of reported spectral peak characteristic values. 1 1 0 1 0 1 0 1 1 1 0 1 1 1 1 1 0 1 1 1 pdbx_nmr_spectral_peak_listCategory This property indicates that datablock has a category holder pdbx_nmr_spectral_peak_listCategory. pdbx_nmr_spectral_peak_listCategory This property indicates that pdbx_nmr_spectral_peak_listCategory. has a category pdbx_nmr_spectral_peak_list. pdbx_nmr_spectral_peak_listItem Abstract datatype property for pdbx_nmr_spectral_peak_list items. reference_to_pdbx_nmr_spectral_peak_list cross-reference to pdbx_nmr_spectral_peak_list. referenced_by_pdbx_nmr_spectral_peak_list cross-reference from pdbx_nmr_spectral_peak_list. pdbx_nmr_spectral_peak_list.conditions_id Pointer to '_pdbx_nmr_exptl_sample_conditions.conditions_id' pdbx_nmr_spectral_peak_list.conditions_label Pointer to 'pdbx_nmr_exptl_sample_conditions.label'. sample conditions one pdbx_nmr_spectral_peak_list.data_file_name The name of the file submitted with a deposition that contains the quantitative data for a spectral peak list. pdbx_nmr_spectral_peak_list.details Text describing the reported list of spectral peaks. pdbx_nmr_spectral_peak_list.experiment_id Pointer to '_pdbx_nmr_exptl.experiment_id' pdbx_nmr_spectral_peak_list.label A descriptive label that uniquely identifies a list of reported spectral peaks. peak list 1 pdbx_nmr_spectral_peak_list.number_of_spectral_dimensions Number of dimension in the spectrum from which the peak list was extracted. 3 pdbx_nmr_spectral_peak_list.solution_id Pointer to '_pdbx_nmr_exptl_sample.solution_id' pdbx_nmr_spectral_peak_list.text_data_format The data format used to represent the spectral peak data as ASCII text in the text block that is the value to the '_Spectral_peak_list.Text_data' tag. pdbx_nmr_spectral_peak_list.entry_id Pointer to '_entry.id' 2dsx pdbx_nmr_spectral_peak_list.id Unique identifier for a spectral peak list in an entry. 0 pdbx_nmr_spectral_peak_software Items in the pdbx_nmr_spectral_peak_software category provide pointers to the software category and methods category where descriptions of software applications and methods can be found. 1 1 1 pdbx_nmr_spectral_peak_softwareCategory This property indicates that datablock has a category holder pdbx_nmr_spectral_peak_softwareCategory. pdbx_nmr_spectral_peak_softwareCategory This property indicates that pdbx_nmr_spectral_peak_softwareCategory. has a category pdbx_nmr_spectral_peak_software. pdbx_nmr_spectral_peak_softwareItem Abstract datatype property for pdbx_nmr_spectral_peak_software items. reference_to_pdbx_nmr_spectral_peak_software cross-reference to pdbx_nmr_spectral_peak_software. referenced_by_pdbx_nmr_spectral_peak_software cross-reference from pdbx_nmr_spectral_peak_software. pdbx_nmr_spectral_peak_software.entry_id Pointer to '_entry.id' 2DSX pdbx_nmr_spectral_peak_software.software_id Pointer to '_pdbx_nmr_software.ordinal' pdbx_nmr_spectral_peak_software.spectral_peak_list_id Pointer to '_pdbx_nmr_spectral_peak_list.id' 0 pdbx_nmr_spectrometer The details about each spectrometer used to collect data for this deposition. The instruments described here are the ones used for the MCP-1 studies. <PDBx:pdbx_nmr_spectrometerCategory> <PDBx:pdbx_nmr_spectrometer spectrometer_id="1"> <PDBx:field_strength>600</PDBx:field_strength> <PDBx:type>Bruker AMX</PDBx:type> </PDBx:pdbx_nmr_spectrometer> <PDBx:pdbx_nmr_spectrometer spectrometer_id="2"> <PDBx:field_strength>500</PDBx:field_strength> <PDBx:type>Bruker AMX</PDBx:type> </PDBx:pdbx_nmr_spectrometer> </PDBx:pdbx_nmr_spectrometerCategory> 0 1 0 1 0 1 0 1 0 1 0 1 1 pdbx_nmr_spectrometerCategory This property indicates that datablock has a category holder pdbx_nmr_spectrometerCategory. pdbx_nmr_spectrometerCategory This property indicates that pdbx_nmr_spectrometerCategory. has a category pdbx_nmr_spectrometer. pdbx_nmr_spectrometerItem Abstract datatype property for pdbx_nmr_spectrometer items. reference_to_pdbx_nmr_spectrometer cross-reference to pdbx_nmr_spectrometer. referenced_by_pdbx_nmr_spectrometer cross-reference from pdbx_nmr_spectrometer. pdbx_nmr_spectrometer.details A text description of the NMR spectrometer. pdbx_nmr_spectrometer.field_strength The field strength in MHz of the spectrometer 360 400 500 600 750 800 850 900 950 1000 pdbx_nmr_spectrometer.manufacturer The name of the manufacturer of the spectrometer. Varian Bruker JEOL GE pdbx_nmr_spectrometer.model The model of the NMR spectrometer. AVANCE AVANCE II AVANCE III AVANCE III HD WH WM AM AMX DMX DRX MSL OMEGA OMEGA PSG GX GSX A AL EC EX LA ECP VXRS UNITY UNITYPLUS INOVA pdbx_nmr_spectrometer.name A label that uniquely identifies the NMR spectrometer from other spectrometers listed in the entry. pdbx_nmr_spectrometer.type Select the instrument manufacturer(s) and the model(s) of the NMR(s) used for this work. Bruker WH Bruker WM Bruker AM Bruker AMX Bruker DMX Bruker DRX Bruker MSL Bruker AVANCE GE Omega GE Omega PSG JEOL GX JEOL GSX JEOL A JEOL AL JEOL EC JEOL EX JEOL LA JEOL ECP Varian VXRS Varian UNITY Varian UNITYplus Varian INOVA other pdbx_nmr_spectrometer.spectrometer_id Assign a numerical ID to each instrument. 1 2 3 0 pdbx_nmr_systematic_chem_shift_offset Items in the pdbx_nmr_systematic_chem_shift_offset category define chemical shift offsets that systematically affect all chemical shifts in a set of assigned chemical shifts for a specific nuclei. 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 pdbx_nmr_systematic_chem_shift_offsetCategory This property indicates that datablock has a category holder pdbx_nmr_systematic_chem_shift_offsetCategory. pdbx_nmr_systematic_chem_shift_offsetCategory This property indicates that pdbx_nmr_systematic_chem_shift_offsetCategory. has a category pdbx_nmr_systematic_chem_shift_offset. pdbx_nmr_systematic_chem_shift_offsetItem Abstract datatype property for pdbx_nmr_systematic_chem_shift_offset items. reference_to_pdbx_nmr_systematic_chem_shift_offset cross-reference to pdbx_nmr_systematic_chem_shift_offset. referenced_by_pdbx_nmr_systematic_chem_shift_offset cross-reference from pdbx_nmr_systematic_chem_shift_offset. pdbx_nmr_systematic_chem_shift_offset.assigned_chem_shift_list_id Pointer to '_pdbx_nmr_assigned_chem_shift_list.id' 1 pdbx_nmr_systematic_chem_shift_offset.atom_isotope_number Mass number for the atom defined by the '.Atom_type' tag with a systematic chemical shift offset. 1 amide protons amide nitrogens all nitrogen bonded protons all nitrogens all 1H all 13C all 15N all 19F all 31P The kind of atom to which the chemical shift offset value applies. amide nitrogens pdbx_nmr_systematic_chem_shift_offset.entry_id Pointer to '_entry.id' 2DSX TROSY offset 2H isotope effect 13C isotope effect 15N isotope effect SAIL isotope labeling The kind of chemical shift offset that should be applied to all chemical shifts observed for a specific type of atom. TROSY effect pdbx_nmr_systematic_chem_shift_offset.val Chemical shift value that has been applied to all of the reported chemical shifts to bring their values in line with values expected to be observed for the chemical shift referencing that was used. 0.75 pdbx_nmr_systematic_chem_shift_offset.val_err Error in the reported chemical shift offset value used. 0.0067 pdbx_nmr_systematic_chem_shift_offset.ordinal An ordinal identifier uniquely identifying records in the pdbx_nmr_systematic_chem_shift_offset category. 1 0 pdbx_nmr_upload Items in the pdbx_nmr_upload category provide information about the data files uploaded by a depositor using the deposition system. 1 1 1 1 0 1 1 1 pdbx_nmr_uploadCategory This property indicates that datablock has a category holder pdbx_nmr_uploadCategory. pdbx_nmr_uploadCategory This property indicates that pdbx_nmr_uploadCategory. has a category pdbx_nmr_upload. pdbx_nmr_uploadItem Abstract datatype property for pdbx_nmr_upload items. reference_to_pdbx_nmr_upload cross-reference to pdbx_nmr_upload. referenced_by_pdbx_nmr_upload cross-reference from pdbx_nmr_upload. assigned_chemical_shifts coupling_constants spectral_peak_list resonance_linker chem_shift_isotope_effect chem_shift_interaction_diff chem_shift_anisotropy theoretical_chem_shifts chem_shifts_calc_type RDCs dipolar_couplings spectral_density_values other_data_types chemical_rates H_exch_rates H_exch_protection_factors homonucl_NOEs heteronucl_NOEs heteronucl_T1_relaxation heteronucl_T1rho_relaxation heteronucl_T2_relaxation auto_relaxation dipole_dipole_relaxation dipole_dipole_cross_correlations dipole_CSA_cross_correlations order_parameters pH_titration pH_param_list D_H_fractionation_factors binding_data binding_param_list deduced_secd_struct_features deduced_hydrogen_bonds conformer_statistics constraint_statistics representative_conformer conformer_family_coord_set force_constants angular_order_parameters tertiary_struct_elements secondary_structs bond_annotation structure_interactions other_struct_features tensor interatomic_distance general_distance_constraints distance_constraints floating_chiral_stereo_assign torsion_angle_constraints RDC_constraints J_three_bond_constraints CA_CB_chem_shift_constraints H_chem_shift_constraints other_constraints This item defines the kind of data in the file uploaded for deposition. pdbx_nmr_upload.data_file_name The directory path and file name for the data file that is to be uploaded. t1_relaxation_1.txt NMR-STAR 3.1 NMR-STAR 2.1 AMBER XPLOR TALOS CYANA The syntax or format of the file that is uploaded. NMR-STAR v3 pdbx_nmr_upload.data_file_id Unique code assigned to the file being uploaded by the depositor and that contains data that will be incorporated into this entry. pdbx_nmr_upload.entry_id Pointer to '_entry.id' 2DSX 0 pdbx_nonpoly_scheme The PDBX_NONPOLY_SCHEME category provides residue level nomenclature mapping for non-polymer entities. Example 1 - <PDBx:pdbx_nonpoly_schemeCategory> <PDBx:pdbx_nonpoly_scheme asym_id="C" ndb_seq_num="100"> <PDBx:auth_mon_id>HOH</PDBx:auth_mon_id> <PDBx:auth_seq_num>100</PDBx:auth_seq_num> <PDBx:entity_id>3</PDBx:entity_id> <PDBx:mon_id>HOH</PDBx:mon_id> <PDBx:pdb_ins_code xsi:nil="true" /> <PDBx:pdb_mon_id>HOH</PDBx:pdb_mon_id> <PDBx:pdb_seq_num>100</PDBx:pdb_seq_num> <PDBx:pdb_strand_id>C</PDBx:pdb_strand_id> </PDBx:pdbx_nonpoly_scheme> </PDBx:pdbx_nonpoly_schemeCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 pdbx_nonpoly_schemeCategory This property indicates that datablock has a category holder pdbx_nonpoly_schemeCategory. pdbx_nonpoly_schemeCategory This property indicates that pdbx_nonpoly_schemeCategory. has a category pdbx_nonpoly_scheme. pdbx_nonpoly_schemeItem Abstract datatype property for pdbx_nonpoly_scheme items. reference_to_pdbx_nonpoly_scheme cross-reference to pdbx_nonpoly_scheme. referenced_by_pdbx_nonpoly_scheme cross-reference from pdbx_nonpoly_scheme. pdbx_nonpoly_scheme.auth_mon_id Author provided residue identifier. This value may differ from the PDB residue identifier and may not correspond to residue identification within the coordinate records. pdbx_nonpoly_scheme.auth_seq_num Author provided residue numbering. This value may differ from the PDB residue number and may not correspond to residue numbering within the coordinate records. pdbx_nonpoly_scheme.entity_id Pointer to attribute label_entity_id in category atom_site. pdbx_nonpoly_scheme.mon_id Pointer to attribute label_comp_id in category atom_site. pdbx_nonpoly_scheme.pdb_ins_code PDB insertion code. pdbx_nonpoly_scheme.pdb_mon_id PDB residue identifier. pdbx_nonpoly_scheme.pdb_seq_num PDB residue number. pdbx_nonpoly_scheme.pdb_strand_id PDB strand/chain id. pdbx_nonpoly_scheme.asym_id Pointer to attribute label_asym_id in category atom_site. 1 A 2B3 pdbx_nonpoly_scheme.ndb_seq_num NDB/RCSB residue number. 0 pdbx_nonstandard_list The information in this category is exclusively used to store the HET records of a PDB file. This record will be generated by the PROGRAM. Example 1 - based on NDB entry DDLB57. <PDBx:pdbx_nonstandard_listCategory> <PDBx:pdbx_nonstandard_list id="BR" label_asym_id="A"> <PDBx:label_seq_num>3</PDBx:label_seq_num> <PDBx:number_atoms_nh>1</PDBx:number_atoms_nh> </PDBx:pdbx_nonstandard_list> <PDBx:pdbx_nonstandard_list id="BR" label_asym_id="C"> <PDBx:label_seq_num>27</PDBx:label_seq_num> <PDBx:number_atoms_nh>1</PDBx:number_atoms_nh> </PDBx:pdbx_nonstandard_list> <PDBx:pdbx_nonstandard_list id="CPT" label_asym_id="E"> <PDBx:label_seq_num>49</PDBx:label_seq_num> <PDBx:number_atoms_nh>3</PDBx:number_atoms_nh> </PDBx:pdbx_nonstandard_list> <PDBx:pdbx_nonstandard_list id="CPT" label_asym_id="F"> <PDBx:label_seq_num>50</PDBx:label_seq_num> <PDBx:number_atoms_nh>3</PDBx:number_atoms_nh> </PDBx:pdbx_nonstandard_list> </PDBx:pdbx_nonstandard_listCategory> 0 1 0 1 0 1 0 1 0 1 1 1 1 pdbx_nonstandard_listCategory This property indicates that datablock has a category holder pdbx_nonstandard_listCategory. pdbx_nonstandard_listCategory This property indicates that pdbx_nonstandard_listCategory. has a category pdbx_nonstandard_list. pdbx_nonstandard_listItem Abstract datatype property for pdbx_nonstandard_list items. reference_to_pdbx_nonstandard_list cross-reference to pdbx_nonstandard_list. referenced_by_pdbx_nonstandard_list cross-reference from pdbx_nonstandard_list. pdbx_nonstandard_list.auth_asym_id Chain id of the nonstandard group used by the author. pdbx_nonstandard_list.auth_seq_id Residue number of the nonstandard group used by the author. pdbx_nonstandard_list.ins_code Insertion code of het group. A pdbx_nonstandard_list.label_seq_num Residue number of het group. 2 pdbx_nonstandard_list.number_atoms_nh The number of non-hydrogen atoms in the het group. pdbx_nonstandard_list.id The value of attribute id in category pdbx_nonstandard_list must uniquely identify each item in the PDBX_NONSTANDARD_LIST list. For protein polymer entities, this is the three-letter code for amino acids. For nucleic acid polymer entities, this is the one-letter code for the bases. ala val A BR pdbx_nonstandard_list.label_asym_id Chain ID of het group. A B pdbx_nonstandard_list.label_seq_id Residue id of het group. 2 0 pdbx_pdb_compnd This is a place holder for the PDB COMPND. 0 1 1 pdbx_pdb_compndCategory This property indicates that datablock has a category holder pdbx_pdb_compndCategory. pdbx_pdb_compndCategory This property indicates that pdbx_pdb_compndCategory. has a category pdbx_pdb_compnd. pdbx_pdb_compndItem Abstract datatype property for pdbx_pdb_compnd items. reference_to_pdbx_pdb_compnd cross-reference to pdbx_pdb_compnd. referenced_by_pdbx_pdb_compnd cross-reference from pdbx_pdb_compnd. pdbx_pdb_compnd.text PDB COMPND record. BARNASE (G SPECIFIC ENDONUCLEASE) (E.C.3.1.27.-) MUTANT WITH SER 91 REPLACED BY ALA (S91A) pdbx_pdb_compnd.id NDB ID. 1 0 pdbx_pdb_source This is a place holder for the PDB SOURCE. 0 1 1 pdbx_pdb_sourceCategory This property indicates that datablock has a category holder pdbx_pdb_sourceCategory. pdbx_pdb_sourceCategory This property indicates that pdbx_pdb_sourceCategory. has a category pdbx_pdb_source. pdbx_pdb_sourceItem Abstract datatype property for pdbx_pdb_source items. reference_to_pdbx_pdb_source cross-reference to pdbx_pdb_source. referenced_by_pdbx_pdb_source cross-reference from pdbx_pdb_source. pdbx_pdb_source.text PDB SOURCE record. EXPRESSED IN (ESCHERICHIA COLI) pdbx_pdb_source.id NDB ID. 1 0 pdbx_phasing_MAD_set Record details about each phasing set: (Note: the phasing set is different from data set. for example: if there are three data sets, the inflection point (IP), the peak (PK) and the high remote (HR), the combination of the phasing set will be IP_iso, PK_iso (the isomorphous repleacement with HR as 'native'), IP_ano, PK_ano and HR_ano (the anomalous difference with itself). Therefore, there are five set used for phasing. Example 1 - three wavelengths <PDBx:pdbx_phasing_MAD_setCategory> <PDBx:pdbx_phasing_MAD_set id="ISO_1"> <PDBx:R_cullis_acentric>0.000</PDBx:R_cullis_acentric> <PDBx:R_cullis_centric>0.000</PDBx:R_cullis_centric> <PDBx:d_res_high>2.00</PDBx:d_res_high> <PDBx:d_res_low>22.60</PDBx:d_res_low> <PDBx:reflns_acentric>5387</PDBx:reflns_acentric> <PDBx:reflns_centric>471</PDBx:reflns_centric> </PDBx:pdbx_phasing_MAD_set> <PDBx:pdbx_phasing_MAD_set id="ISO_2"> <PDBx:R_cullis_acentric>0.803</PDBx:R_cullis_acentric> <PDBx:R_cullis_centric>0.718</PDBx:R_cullis_centric> <PDBx:d_res_high>2.00</PDBx:d_res_high> <PDBx:d_res_low>22.60</PDBx:d_res_low> <PDBx:reflns_acentric>5365</PDBx:reflns_acentric> <PDBx:reflns_centric>469</PDBx:reflns_centric> </PDBx:pdbx_phasing_MAD_set> <PDBx:pdbx_phasing_MAD_set id="ISO_3"> <PDBx:R_cullis_acentric>0.658</PDBx:R_cullis_acentric> <PDBx:R_cullis_centric>0.500</PDBx:R_cullis_centric> <PDBx:d_res_high>2.00</PDBx:d_res_high> <PDBx:d_res_low>22.60</PDBx:d_res_low> <PDBx:reflns_acentric>5317</PDBx:reflns_acentric> <PDBx:reflns_centric>460</PDBx:reflns_centric> </PDBx:pdbx_phasing_MAD_set> <PDBx:pdbx_phasing_MAD_set id="ANO_1"> <PDBx:R_cullis_acentric>0.841</PDBx:R_cullis_acentric> <PDBx:R_cullis_centric>0.000</PDBx:R_cullis_centric> <PDBx:d_res_high>2.00</PDBx:d_res_high> <PDBx:d_res_low>22.60</PDBx:d_res_low> <PDBx:reflns_acentric>5278</PDBx:reflns_acentric> <PDBx:reflns_centric>0</PDBx:reflns_centric> </PDBx:pdbx_phasing_MAD_set> <PDBx:pdbx_phasing_MAD_set id="ANO_2"> <PDBx:R_cullis_acentric>0.649</PDBx:R_cullis_acentric> <PDBx:R_cullis_centric>0.000</PDBx:R_cullis_centric> <PDBx:d_res_high>2.00</PDBx:d_res_high> <PDBx:d_res_low>22.60</PDBx:d_res_low> <PDBx:reflns_acentric>5083</PDBx:reflns_acentric> <PDBx:reflns_centric>0</PDBx:reflns_centric> </PDBx:pdbx_phasing_MAD_set> <PDBx:pdbx_phasing_MAD_set id="ANO_3"> <PDBx:R_cullis_acentric>0.829</PDBx:R_cullis_acentric> <PDBx:R_cullis_centric>0.000</PDBx:R_cullis_centric> <PDBx:d_res_high>2.00</PDBx:d_res_high> <PDBx:d_res_low>22.60</PDBx:d_res_low> <PDBx:reflns_acentric>5329</PDBx:reflns_acentric> <PDBx:reflns_centric>0</PDBx:reflns_centric> </PDBx:pdbx_phasing_MAD_set> </PDBx:pdbx_phasing_MAD_setCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 pdbx_phasing_MAD_setCategory This property indicates that datablock has a category holder pdbx_phasing_MAD_setCategory. pdbx_phasing_MAD_setCategory This property indicates that pdbx_phasing_MAD_setCategory. has a category pdbx_phasing_MAD_set. pdbx_phasing_MAD_setItem Abstract datatype property for pdbx_phasing_MAD_set items. reference_to_pdbx_phasing_MAD_set cross-reference to pdbx_phasing_MAD_set. referenced_by_pdbx_phasing_MAD_set cross-reference from pdbx_phasing_MAD_set. pdbx_phasing_MAD_set.R_cullis attribute R_cullis in category pdbx_phasing_MAD_set records R_cullis for MAD phasing. pdbx_phasing_MAD_set.R_cullis_acentric attribute R_cullis_acentric in category pdbx_phasing_MAD_set records R_cullis using acentric data for MAD phasing. pdbx_phasing_MAD_set.R_cullis_centric attribute R_cullis_centric in category pdbx_phasing_MAD_set records R_cullis using centric data for MAD phasing. pdbx_phasing_MAD_set.R_kraut attribute R_kraut in category pdbx_phasing_MAD_set records R_kraut for MAD phasing. pdbx_phasing_MAD_set.R_kraut_acentric attribute r_kraut_acentric in category pdbx_phasing_MAD_set records r_kraut using acentric data for MAD phasing. pdbx_phasing_MAD_set.R_kraut_centric attribute R_kraut_centric in category pdbx_phasing_MAD_set records r_kraut using centric data for MAD phasing. pdbx_phasing_MAD_set.d_res_high attribute d_res_high in category pdbx_phasing_MAD_set records the highest resolution for the phasing set. pdbx_phasing_MAD_set.d_res_low attribute d_res_low in category pdbx_phasing_MAD_set records the lowerest resolution for phasing set. pdbx_phasing_MAD_set.fom attribute fom in category pdbx_phasing_MAD_set records the figure of merit for MAD phasing. pdbx_phasing_MAD_set.fom_acentric attribute fom_acentric in category pdbx_phasing_MAD_set records the figure of merit using acentric data for MAD phasing. pdbx_phasing_MAD_set.fom_centric attribute fom_centric in category pdbx_phasing_MAD_set records the figure of merit using centric data for MAD phasing. pdbx_phasing_MAD_set.loc attribute loc in category pdbx_phasing_MAD_set records lack of closure for MAD phasing. pdbx_phasing_MAD_set.loc_acentric attribute loc_acentric in category pdbx_phasing_MAD_set records lack of closure using acentric data for MAD phasing. pdbx_phasing_MAD_set.loc_centric attribute loc_centric in category pdbx_phasing_MAD_set records lack of closure using centric data for MAD phasing. pdbx_phasing_MAD_set.number_of_sites attribute number_of_sites in category pdbx_phasing_MAD_set records the number of site refined for the phasing set. pdbx_phasing_MAD_set.power attribute power in category pdbx_phasing_MAD_set records phasing power for MAD phasing. pdbx_phasing_MAD_set.power_acentric attribute power_acentric in category pdbx_phasing_MAD_set records phasing powe using acentric data for MAD phasing. pdbx_phasing_MAD_set.power_centric attribute power_centric in category pdbx_phasing_MAD_set records phasing powe using centric data for MAD phasing. pdbx_phasing_MAD_set.reflns attribute reflns in category pdbx_phasing_MAD_set records the number of reflections used for MAD phasing. pdbx_phasing_MAD_set.reflns_acentric attribute reflns_acentric in category pdbx_phasing_MAD_set records the number of acentric reflections for MAD phasing. pdbx_phasing_MAD_set.reflns_centric attribute reflns_centric in category pdbx_phasing_MAD_set records the number of centric reflections for MAD phasing. pdbx_phasing_MAD_set.id attribute id in category pdbx_phasing_MAD_set records phase set name for MAD phasing. 0 pdbx_phasing_MAD_set_shell The same as category pdbx_phasing_MAD_set, but broken into shells. Example 1 - three wavelengths (SHARP example) <PDBx:pdbx_phasing_MAD_set_shellCategory> <PDBx:pdbx_phasing_MAD_set_shell d_res_high="7.77" d_res_low="22.60" id="ISO_1"> <PDBx:R_cullis_acentric>0.000</PDBx:R_cullis_acentric> <PDBx:R_cullis_centric>0.000</PDBx:R_cullis_centric> <PDBx:power_acentric>0.000</PDBx:power_acentric> <PDBx:power_centric>0.000</PDBx:power_centric> <PDBx:reflns_acentric>64</PDBx:reflns_acentric> <PDBx:reflns_centric>23</PDBx:reflns_centric> </PDBx:pdbx_phasing_MAD_set_shell> <PDBx:pdbx_phasing_MAD_set_shell d_res_high="5.67" d_res_low="7.77" id="ISO_1"> <PDBx:R_cullis_acentric>0.000</PDBx:R_cullis_acentric> <PDBx:R_cullis_centric>0.000</PDBx:R_cullis_centric> <PDBx:power_acentric>0.000</PDBx:power_acentric> <PDBx:power_centric>0.000</PDBx:power_centric> <PDBx:reflns_acentric>130</PDBx:reflns_acentric> <PDBx:reflns_centric>32</PDBx:reflns_centric> </PDBx:pdbx_phasing_MAD_set_shell> <PDBx:pdbx_phasing_MAD_set_shell d_res_high="4.68" d_res_low="5.67" id="ISO_1"> <PDBx:R_cullis_acentric>0.000</PDBx:R_cullis_acentric> <PDBx:R_cullis_centric>0.000</PDBx:R_cullis_centric> <PDBx:power_acentric>0.000</PDBx:power_acentric> <PDBx:power_centric>0.000</PDBx:power_centric> <PDBx:reflns_acentric>182</PDBx:reflns_acentric> <PDBx:reflns_centric>27</PDBx:reflns_centric> </PDBx:pdbx_phasing_MAD_set_shell> <PDBx:pdbx_phasing_MAD_set_shell d_res_high="4.07" d_res_low="4.68" id="ISO_1"> <PDBx:R_cullis_acentric>0.000</PDBx:R_cullis_acentric> <PDBx:R_cullis_centric>0.000</PDBx:R_cullis_centric> <PDBx:power_acentric>0.000</PDBx:power_acentric> <PDBx:power_centric>0.000</PDBx:power_centric> <PDBx:reflns_acentric>207</PDBx:reflns_acentric> <PDBx:reflns_centric>24</PDBx:reflns_centric> </PDBx:pdbx_phasing_MAD_set_shell> <PDBx:pdbx_phasing_MAD_set_shell d_res_high="7.77" d_res_low="22.60" id="ANO_1"> <PDBx:R_cullis_acentric>0.610</PDBx:R_cullis_acentric> <PDBx:R_cullis_centric>0.000</PDBx:R_cullis_centric> <PDBx:power_acentric>1.804</PDBx:power_acentric> <PDBx:power_centric>0.000</PDBx:power_centric> <PDBx:reflns_acentric>62</PDBx:reflns_acentric> <PDBx:reflns_centric>0</PDBx:reflns_centric> </PDBx:pdbx_phasing_MAD_set_shell> <PDBx:pdbx_phasing_MAD_set_shell d_res_high="5.67" d_res_low="7.77" id="ANO_1"> <PDBx:R_cullis_acentric>0.532</PDBx:R_cullis_acentric> <PDBx:R_cullis_centric>0.000</PDBx:R_cullis_centric> <PDBx:power_acentric>2.382</PDBx:power_acentric> <PDBx:power_centric>0.000</PDBx:power_centric> <PDBx:reflns_acentric>129</PDBx:reflns_acentric> <PDBx:reflns_centric>0</PDBx:reflns_centric> </PDBx:pdbx_phasing_MAD_set_shell> <PDBx:pdbx_phasing_MAD_set_shell d_res_high="4.68" d_res_low="5.67" id="ANO_1"> <PDBx:R_cullis_acentric>0.673</PDBx:R_cullis_acentric> <PDBx:R_cullis_centric>0.000</PDBx:R_cullis_centric> <PDBx:power_acentric>1.858</PDBx:power_acentric> <PDBx:power_centric>0.000</PDBx:power_centric> <PDBx:reflns_acentric>178</PDBx:reflns_acentric> <PDBx:reflns_centric>0</PDBx:reflns_centric> </PDBx:pdbx_phasing_MAD_set_shell> <PDBx:pdbx_phasing_MAD_set_shell d_res_high="4.07" d_res_low="4.68" id="ANO_1"> <PDBx:R_cullis_acentric>0.755</PDBx:R_cullis_acentric> <PDBx:R_cullis_centric>0.000</PDBx:R_cullis_centric> <PDBx:power_acentric>1.605</PDBx:power_acentric> <PDBx:power_centric>0.000</PDBx:power_centric> <PDBx:reflns_acentric>204</PDBx:reflns_acentric> <PDBx:reflns_centric>0</PDBx:reflns_centric> </PDBx:pdbx_phasing_MAD_set_shell> </PDBx:pdbx_phasing_MAD_set_shellCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 pdbx_phasing_MAD_set_shellCategory This property indicates that datablock has a category holder pdbx_phasing_MAD_set_shellCategory. pdbx_phasing_MAD_set_shellCategory This property indicates that pdbx_phasing_MAD_set_shellCategory. has a category pdbx_phasing_MAD_set_shell. pdbx_phasing_MAD_set_shellItem Abstract datatype property for pdbx_phasing_MAD_set_shell items. reference_to_pdbx_phasing_MAD_set_shell cross-reference to pdbx_phasing_MAD_set_shell. referenced_by_pdbx_phasing_MAD_set_shell cross-reference from pdbx_phasing_MAD_set_shell. pdbx_phasing_MAD_set_shell.R_cullis attribute R_cullis in category pdbx_phasing_MAD_set_shell records R_cullis for MAD phasing. pdbx_phasing_MAD_set_shell.R_cullis_acentric attribute R_cullis_acentric in category pdbx_phasing_MAD_set_shell records R_cullis using acentric data for MAD phasing. pdbx_phasing_MAD_set_shell.R_cullis_centric attribute R_cullis_centric in category pdbx_phasing_MAD_set_shell records R_cullis using centric data for MAD phasing. pdbx_phasing_MAD_set_shell.R_kraut attribute R_kraut in category pdbx_phasing_MAD_set_shell records R_kraut for MAD phasing. pdbx_phasing_MAD_set_shell.R_kraut_acentric attribute R_kraut_acentric in category pdbx_phasing_MAD_set_shell records R_kraut using acentric data for MAD phasing. pdbx_phasing_MAD_set_shell.R_kraut_centric attribute R_kraut_centric in category pdbx_phasing_MAD_set_shell records R_kraut using centric data for MAD phasing. pdbx_phasing_MAD_set_shell.fom attribute fom in category pdbx_phasing_MAD_set_shell records the figure of merit for MAD phasing. pdbx_phasing_MAD_set_shell.fom_acentric attribute fom_acentric in category pdbx_phasing_MAD_set_shell records the figure of merit using acentric data for MAD phasing. pdbx_phasing_MAD_set_shell.fom_centric attribute fom_centric in category pdbx_phasing_MAD_set_shell records the figure of merit using centric data for MAD phasing. pdbx_phasing_MAD_set_shell.loc attribute loc in category pdbx_phasing_MAD_set_shell records lack of closure for MAD phasing. pdbx_phasing_MAD_set_shell.loc_acentric attribute loc_acentric in category pdbx_phasing_MAD_set_shell records lack of closure using acentric data for MAD phasing. pdbx_phasing_MAD_set_shell.loc_centric attribute loc_centric in category pdbx_phasing_MAD_set_shell records lack of closure using centric data for MAD phasing. pdbx_phasing_MAD_set_shell.power attribute power in category pdbx_phasing_MAD_set_shell records phasing power for MAD phasing. pdbx_phasing_MAD_set_shell.power_acentric attribute power_acentric in category pdbx_phasing_MAD_set_shell records phasing power using acentric data for MAD phasing. pdbx_phasing_MAD_set_shell.power_centric attribute power_centric in category pdbx_phasing_MAD_set_shell records phasing power using centric data for MAD phasing. pdbx_phasing_MAD_set_shell.reflns attribute reflns in category pdbx_phasing_MAD_set_shell records the number of reflections used for MAD phasing. pdbx_phasing_MAD_set_shell.reflns_acentric attribute reflns_acentric in category pdbx_phasing_MAD_set_shell records the number of acentric reflections for MAD phasing. pdbx_phasing_MAD_set_shell.reflns_centric attribute reflns_centric in category pdbx_phasing_MAD_set_shell records the number of centric reflections for MAD phasing. pdbx_phasing_MAD_set_shell.d_res_high attribute d_res_high in category pdbx_phasing_MAD_set_shell records the highest resolution for the phasing set. pdbx_phasing_MAD_set_shell.d_res_low attribute d_res_low in category pdbx_phasing_MAD_set_shell records the lowerest resolution for phasing set. pdbx_phasing_MAD_set_shell.id attribute id in category pdbx_phasing_MAD_set_shell records phase set name for MAD phasing. 0 pdbx_phasing_MAD_set_site record the details (coordinates etc.) of anomalous scatters. Example 1 - anomalous scatters is Se <PDBx:pdbx_phasing_MAD_set_siteCategory> <PDBx:pdbx_phasing_MAD_set_site id="1"> <PDBx:Cartn_x>25.9407</PDBx:Cartn_x> <PDBx:Cartn_y>-0.103471</PDBx:Cartn_y> <PDBx:Cartn_z>17.4094</PDBx:Cartn_z> <PDBx:atom_type_symbol>SE</PDBx:atom_type_symbol> <PDBx:b_iso>15.2561</PDBx:b_iso> <PDBx:occupancy>1</PDBx:occupancy> </PDBx:pdbx_phasing_MAD_set_site> <PDBx:pdbx_phasing_MAD_set_site id="2"> <PDBx:Cartn_x>30.6534</PDBx:Cartn_x> <PDBx:Cartn_y>6.62359</PDBx:Cartn_y> <PDBx:Cartn_z>9.93063</PDBx:Cartn_z> <PDBx:atom_type_symbol>SE</PDBx:atom_type_symbol> <PDBx:b_iso>12.9102</PDBx:b_iso> <PDBx:occupancy>1</PDBx:occupancy> </PDBx:pdbx_phasing_MAD_set_site> <PDBx:pdbx_phasing_MAD_set_site id="3"> <PDBx:Cartn_x>-3.26506</PDBx:Cartn_x> <PDBx:Cartn_y>15.5546</PDBx:Cartn_y> <PDBx:Cartn_z>53.9529</PDBx:Cartn_z> <PDBx:atom_type_symbol>SE</PDBx:atom_type_symbol> <PDBx:b_iso>30.5239</PDBx:b_iso> <PDBx:occupancy>1</PDBx:occupancy> </PDBx:pdbx_phasing_MAD_set_site> </PDBx:pdbx_phasing_MAD_set_siteCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 pdbx_phasing_MAD_set_siteCategory This property indicates that datablock has a category holder pdbx_phasing_MAD_set_siteCategory. pdbx_phasing_MAD_set_siteCategory This property indicates that pdbx_phasing_MAD_set_siteCategory. has a category pdbx_phasing_MAD_set_site. pdbx_phasing_MAD_set_siteItem Abstract datatype property for pdbx_phasing_MAD_set_site items. reference_to_pdbx_phasing_MAD_set_site cross-reference to pdbx_phasing_MAD_set_site. referenced_by_pdbx_phasing_MAD_set_site cross-reference from pdbx_phasing_MAD_set_site. pdbx_phasing_MAD_set_site.Cartn_x attribute Cartn_x in category pdbx_phasing_MAD_set_site records the X Cartesian coordinate of site obtained from MAD phasing. pdbx_phasing_MAD_set_site.Cartn_x_esd attribute Cartn_x_esd in category pdbx_phasing_MAD_set_site records the estimated standard deviation X Cartesian coordinate of site obtained from MAD phasing. pdbx_phasing_MAD_set_site.Cartn_y attribute Cartn_y in category pdbx_phasing_MAD_set_site records the Y Cartesian coordinate of site obtained from MAD phasing. pdbx_phasing_MAD_set_site.Cartn_y_esd attribute Cartn_y_esd in category pdbx_phasing_MAD_set_site records the estimated standard deviation Y Cartesian coordinate of site obtained from MAD phasing. pdbx_phasing_MAD_set_site.Cartn_z attribute Cartn_z in category pdbx_phasing_MAD_set_site records the Z Cartesian coordinate of site obtained from MAD phasing. pdbx_phasing_MAD_set_site.Cartn_z_esd attribute Cartn_z_esd in category pdbx_phasing_MAD_set_site records the estimated standard deviation Z Cartesian coordinate of site obtained from MAD phasing. pdbx_phasing_MAD_set_site.atom_type_symbol attribute atom_type_symbol in category pdbx_phasing_MAD_set_site records the name of site obtained from MAD phasing. pdbx_phasing_MAD_set_site.b_iso attribute b_iso in category pdbx_phasing_MAD_set_site records isotropic temperature factor parameterthe for the site obtained from MAD phasing. pdbx_phasing_MAD_set_site.b_iso_esd attribute b_iso_esd in category pdbx_phasing_MAD_set_site records estimated standard deviation of isotropic temperature factor parameterthe for the site obtained from MAD phasing. pdbx_phasing_MAD_set_site.fract_x attribute fract_x in category pdbx_phasing_MAD_set_site records the X fractional coordinate of site obtained from MAD phasing. pdbx_phasing_MAD_set_site.fract_x_esd attribute fract_x_esd in category pdbx_phasing_MAD_set_site records the estimated standard deviation X fractional coordinate of site obtained from MAD phasing. pdbx_phasing_MAD_set_site.fract_y attribute fract_y in category pdbx_phasing_MAD_set_site records the Y fractional coordinate of site obtained from MAD phasing. pdbx_phasing_MAD_set_site.fract_y_esd attribute fract_y_esd in category pdbx_phasing_MAD_set_site records the estimated standard deviation Y fractional coordinate of site obtained from MAD phasing. pdbx_phasing_MAD_set_site.fract_z attribute fract_z in category pdbx_phasing_MAD_set_site records the Z fractional coordinate of site obtained from MAD phasing. pdbx_phasing_MAD_set_site.fract_z_esd attribute fract_z_esd in category pdbx_phasing_MAD_set_site records the estimated standard deviation Z fractional coordinate of site obtained from MAD phasing. pdbx_phasing_MAD_set_site.occupancy attribute occupancy in category pdbx_phasing_MAD_set_site records the fraction of the atom type presented at this site. pdbx_phasing_MAD_set_site.occupancy_esd attribute occupancy_esd in category pdbx_phasing_MAD_set_site records estimated standard deviation of the fraction of the atom type presented at this site. pdbx_phasing_MAD_set_site.occupancy_iso The relative real isotropic occupancy of the atom type present at this heavy-atom site in a given atom site. pdbx_phasing_MAD_set_site.set_id record the phasing set. pdbx_phasing_MAD_set_site.id attribute id in category pdbx_phasing_MAD_set_site records the number of site obtained from MAD phasing. 0 pdbx_phasing_MAD_shell Data items in the PDBX_PHASING_MAD_SHELL category record details about the phasing of the structure, when methods involving multiple anomalous dispersion techniques are involved (note: the values are overall, but broken down into shells of resolution) Example 1 - <PDBx:pdbx_phasing_MAD_shellCategory> <PDBx:pdbx_phasing_MAD_shell d_res_high="7.77" d_res_low="22.60"> <PDBx:fom_acentric>0.886</PDBx:fom_acentric> <PDBx:fom_centric>0.641</PDBx:fom_centric> <PDBx:reflns_acentric>64</PDBx:reflns_acentric> <PDBx:reflns_centric>23</PDBx:reflns_centric> </PDBx:pdbx_phasing_MAD_shell> <PDBx:pdbx_phasing_MAD_shell d_res_high="5.67" d_res_low="7.77"> <PDBx:fom_acentric>0.863</PDBx:fom_acentric> <PDBx:fom_centric>0.642</PDBx:fom_centric> <PDBx:reflns_acentric>132</PDBx:reflns_acentric> <PDBx:reflns_centric>32</PDBx:reflns_centric> </PDBx:pdbx_phasing_MAD_shell> <PDBx:pdbx_phasing_MAD_shell d_res_high="4.68" d_res_low="5.67"> <PDBx:fom_acentric>0.842</PDBx:fom_acentric> <PDBx:fom_centric>0.737</PDBx:fom_centric> <PDBx:reflns_acentric>182</PDBx:reflns_acentric> <PDBx:reflns_centric>27</PDBx:reflns_centric> </PDBx:pdbx_phasing_MAD_shell> <PDBx:pdbx_phasing_MAD_shell d_res_high="4.07" d_res_low="4.68"> <PDBx:fom_acentric>0.789</PDBx:fom_acentric> <PDBx:fom_centric>0.682</PDBx:fom_centric> <PDBx:reflns_acentric>209</PDBx:reflns_acentric> <PDBx:reflns_centric>24</PDBx:reflns_centric> </PDBx:pdbx_phasing_MAD_shell> <PDBx:pdbx_phasing_MAD_shell d_res_high="3.65" d_res_low="4.07"> <PDBx:fom_acentric>0.772</PDBx:fom_acentric> <PDBx:fom_centric>0.633</PDBx:fom_centric> <PDBx:reflns_acentric>246</PDBx:reflns_acentric> <PDBx:reflns_centric>27</PDBx:reflns_centric> </PDBx:pdbx_phasing_MAD_shell> <PDBx:pdbx_phasing_MAD_shell d_res_high="3.34" d_res_low="3.65"> <PDBx:fom_acentric>0.752</PDBx:fom_acentric> <PDBx:fom_centric>0.700</PDBx:fom_centric> <PDBx:reflns_acentric>260</PDBx:reflns_acentric> <PDBx:reflns_centric>31</PDBx:reflns_centric> </PDBx:pdbx_phasing_MAD_shell> </PDBx:pdbx_phasing_MAD_shellCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 pdbx_phasing_MAD_shellCategory This property indicates that datablock has a category holder pdbx_phasing_MAD_shellCategory. pdbx_phasing_MAD_shellCategory This property indicates that pdbx_phasing_MAD_shellCategory. has a category pdbx_phasing_MAD_shell. pdbx_phasing_MAD_shellItem Abstract datatype property for pdbx_phasing_MAD_shell items. reference_to_pdbx_phasing_MAD_shell cross-reference to pdbx_phasing_MAD_shell. referenced_by_pdbx_phasing_MAD_shell cross-reference from pdbx_phasing_MAD_shell. pdbx_phasing_MAD_shell.R_cullis attribute R_cullis in category pdbx_phasing_MAD_shell records R_cullis for MAD phasing. pdbx_phasing_MAD_shell.R_cullis_acentric attribute R_cullis_acentric in category pdbx_phasing_MAD_shell records R_cullis using acentric data for MAD phasing. pdbx_phasing_MAD_shell.R_cullis_centric attribute R_cullis_centric in category pdbx_phasing_MAD_shell records R_cullis using centric data for MAD phasing. pdbx_phasing_MAD_shell.R_kraut attribute R_kraut in category pdbx_phasing_MAD_shell records R_kraut for MAD phasing. pdbx_phasing_MAD_shell.R_kraut_acentric attribute r_kraut_acentric in category pdbx_phasing_MAD_shell records R_kraut using acentric data for MAD phasing. pdbx_phasing_MAD_shell.R_kraut_centric attribute R_kraut_centric in category pdbx_phasing_MAD_shell records R_kraut using centric data for MAD phasing. pdbx_phasing_MAD_shell.fom attribute fom in category pdbx_phasing_MAD_shell records the figure of merit for MAD phasing. pdbx_phasing_MAD_shell.fom_acentric attribute fom_acentric in category pdbx_phasing_MAD_shell records the figure of merit using acentric data for MAD phasing. pdbx_phasing_MAD_shell.fom_centric attribute fom_centric in category pdbx_phasing_MAD_shell records the figure of merit using centric data for MAD phasing. pdbx_phasing_MAD_shell.loc attribute loc in category pdbx_phasing_MAD_shell records lack of closure for MAD phasing. pdbx_phasing_MAD_shell.loc_acentric attribute loc_acentric in category pdbx_phasing_MAD_shell records lack of closure using acentric data for MAD phasing. pdbx_phasing_MAD_shell.loc_centric attribute loc_centric in category pdbx_phasing_MAD_shell records lack of closure using centric data for MAD phasing. pdbx_phasing_MAD_shell.power attribute loc in category pdbx_phasing_MAD_shell records phasing power for MAD phasing. pdbx_phasing_MAD_shell.power_acentric attribute power_acentric in category pdbx_phasing_MAD_shell records phasing powe using acentric data for MAD phasing. pdbx_phasing_MAD_shell.power_centric attribute power_centric in category pdbx_phasing_MAD_shell records phasing powe using centric data for MAD phasing. pdbx_phasing_MAD_shell.reflns attribute reflns in category pdbx_phasing_MAD_shell records the number of reflections used for MAD phasing. pdbx_phasing_MAD_shell.reflns_acentric attribute reflns_acentric in category pdbx_phasing_MAD_shell records the number of acentric reflections for MAD phasing. pdbx_phasing_MAD_shell.reflns_centric attribute reflns_centric in category pdbx_phasing_MAD_shell records the number of centric reflections for MAD phasing. pdbx_phasing_MAD_shell.d_res_high attribute d_res_high in category pdbx_phasing_MAD_shell records the higher resolution for the shell. pdbx_phasing_MAD_shell.d_res_low attribute d_res_low in category pdbx_phasing_MAD_shell records the lower resolution for the shell. 0 pdbx_phasing_MR Data items in the PDBX_PHASING_MR category record details about molecular replacement. Example 1 - molecular replacement example from program CNS. <PDBx:pdbx_phasing_MRCategory> <PDBx:pdbx_phasing_MR entry_id="ABC001"> <PDBx:correlation_coeff_Fo_to_Fc>0.586</PDBx:correlation_coeff_Fo_to_Fc> <PDBx:d_res_high_rotation>3.8</PDBx:d_res_high_rotation> <PDBx:d_res_high_translation>4.0</PDBx:d_res_high_translation> <PDBx:d_res_low_rotation>13.0</PDBx:d_res_low_rotation> <PDBx:d_res_low_translation>15.0</PDBx:d_res_low_translation> <PDBx:method_rotation>real-space rotation search</PDBx:method_rotation> <PDBx:method_translation>gerneral using PC-refinement= e2e2</PDBx:method_translation> <PDBx:packing>0.3086</PDBx:packing> <PDBx:reflns_percent_rotation>97.8</PDBx:reflns_percent_rotation> <PDBx:reflns_percent_translation>97.7</PDBx:reflns_percent_translation> <PDBx:sigma_F_rotation>1.0</PDBx:sigma_F_rotation> <PDBx:sigma_F_translation>0</PDBx:sigma_F_translation> </PDBx:pdbx_phasing_MR> </PDBx:pdbx_phasing_MRCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 pdbx_phasing_MRCategory This property indicates that datablock has a category holder pdbx_phasing_MRCategory. pdbx_phasing_MRCategory This property indicates that pdbx_phasing_MRCategory. has a category pdbx_phasing_MR. pdbx_phasing_MRItem Abstract datatype property for pdbx_phasing_MR items. reference_to_pdbx_phasing_MR cross-reference to pdbx_phasing_MR. referenced_by_pdbx_phasing_MR cross-reference from pdbx_phasing_MR. pdbx_phasing_MR.LL_gain_rotation The log-likelihood gain after rotation. Read, R.J. (2001). "Pushing the boundaries of molecular replacement with maximum likelihood." Acta Cryst. D57, 1373-1382 pdbx_phasing_MR.LL_gain_translation The log-likelihood gain after translation. Read, R.J. (2001). "Pushing the boundaries of molecular replacement with maximum likelihood." Acta Cryst. D57, 1373-1382 pdbx_phasing_MR.R_factor The value of attribute R_factor in category pdbx_phasing_MR identifies the R factor (defined as uasual) after rotation and translation. pdbx_phasing_MR.R_rigid_body The value of attribute R_rigid_body in category pdbx_phasing_MR identifies the R factor for rigid body refinement after rotation and translation.(In general, rigid body refinement has to be carried out after molecular replacement. pdbx_phasing_MR.correlation_coeff_Fo_to_Fc The value of attribute correlation_coeff_Fo_to_Fc in category pdbx_phasing_MR identifies the correlation between the observed and the calculated structure factor after rotation and translation. pdbx_phasing_MR.correlation_coeff_Io_to_Ic The value of attribute correlation_coeff_Io_to_Ic in category pdbx_phasing_MR identifies the correlation between the observed and the calculated intensity (~|F|^2) after rotation and translation. pdbx_phasing_MR.d_res_high_fit The highest resolution limit used for rigid body refinement after molecular replacement (MR) solution. pdbx_phasing_MR.d_res_high_rotation The value of attribute d_res_high_rotation in category pdbx_phasing_MR identifies the highest resolution used for rotation search. pdbx_phasing_MR.d_res_high_translation The value of attribute d_res_high_translation in category pdbx_phasing_MR identifies the highest resolution used for translation search. pdbx_phasing_MR.d_res_low_fit The lowest resolution limit used for rigid body refinement after molecular replacement (MR) solution. pdbx_phasing_MR.d_res_low_rotation The value of attribute d_res_low_rotation in category pdbx_phasing_MR identifies the lowest resolution used for rotation search. pdbx_phasing_MR.d_res_low_translation The value of attribute d_res_low_translation in category pdbx_phasing_MR identifies the lowest resolution used for translation search. pdbx_phasing_MR.method_rotation The value of attribute method_rotation in category pdbx_phasing_MR identifies the method used for rotation search. For example, the rotation method may be realspace, fastdirect, or direct. . pdbx_phasing_MR.method_translation The value of attribute method_translation in category pdbx_phasing_MR identifies the method used for translation search. For example in CNS, the translation method may be "general" or "phased" with PC refinement target using "fastf2f2" "e2e2" "e1e1" "f2f2" "f1f1" "residual" "vector". . pdbx_phasing_MR.model_details The value of attribute model_details in category pdbx_phasing_MR records the details of model used. For example, the original model can be truncated by deleting side chains, doubtful parts, using the monomer if the original model was an oligomer. The search model may be one domain of a large molecule. What is the pdb IDs. pdbx_phasing_MR.native_set_id The data set that was treated as the native in this experiment. This data item is a pointer to attribute id in category phasing_set in the PHASING_SET category. pdbx_phasing_MR.packing The value of attribute packing in category pdbx_phasing_MR identifies the packing of search model in the unit cell. Too many crystallographic contacts may indicate a bad search. pdbx_phasing_MR.reflns_percent_rotation The value of attribute reflns_percent_rotation in category pdbx_phasing_MR identifies the completness of data used for rotation search. pdbx_phasing_MR.reflns_percent_translation The value of attribute reflns_percent_translation in category pdbx_phasing_MR identifies the completness of data used for translation search. pdbx_phasing_MR.sigma_F_rotation The value of attribute sigma_F_rotation in category pdbx_phasing_MR identifies the sigma cut off of structure factor used for rotation search. pdbx_phasing_MR.sigma_F_translation The value of attribute sigma_F_translation in category pdbx_phasing_MR identifies the sigma cut off of structure factor used for translation search. pdbx_phasing_MR.sigma_I_rotation The value of attribute sigma_I_rotation in category pdbx_phasing_MR identifies the sigma cut off of intensity used for rotation search. pdbx_phasing_MR.sigma_I_translation The value of attribute sigma_I_translation in category pdbx_phasing_MR identifies the sigma cut off of intensity used for translation search. pdbx_phasing_MR.zscore_rotation It is computed by comparing the LLG values from the rotation search with LLG values for a set of random rotations. The mean and the RMS deviation from the mean are computed from the random set, then the Z-score for a search peak is defined as its LLG minus the mean, all divided by the RMS deviation. Read, R.J. (2001). "Pushing the boundaries of molecular replacement with maximum likelihood." Acta Cryst. D57, 1373-1382 pdbx_phasing_MR.zscore_translation It is computed by comparing the LLG values from the translation search with LLG values for a set of random translations. The mean and the RMS deviation from the mean are computed from the random set, then the Z-score for a search peak is defined as its LLG minus the mean, all divided by the RMS deviation. Read, R.J. (2001). "Pushing the boundaries of molecular replacement with maximum likelihood." Acta Cryst. D57, 1373-1382 pdbx_phasing_MR.entry_id The value of attribute entry_id in category pdbx_phasing_MR identifies the data block. 0 pdbx_phasing_dm Data items in the PDBX_PHASING_DM category record details about density modification Example 1 - density modification from resolve <PDBx:pdbx_phasing_dmCategory> <PDBx:pdbx_phasing_dm entry_id="ABC001"> <PDBx:fom>0.85</PDBx:fom> <PDBx:fom_acentric>0.85</PDBx:fom_acentric> <PDBx:fom_centric>0.79</PDBx:fom_centric> <PDBx:reflns>12486</PDBx:reflns> <PDBx:reflns_acentric>11351</PDBx:reflns_acentric> <PDBx:reflns_centric>1135</PDBx:reflns_centric> </PDBx:pdbx_phasing_dm> </PDBx:pdbx_phasing_dmCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 pdbx_phasing_dmCategory This property indicates that datablock has a category holder pdbx_phasing_dmCategory. pdbx_phasing_dmCategory This property indicates that pdbx_phasing_dmCategory. has a category pdbx_phasing_dm. pdbx_phasing_dmItem Abstract datatype property for pdbx_phasing_dm items. reference_to_pdbx_phasing_dm cross-reference to pdbx_phasing_dm. referenced_by_pdbx_phasing_dm cross-reference from pdbx_phasing_dm. pdbx_phasing_dm.delta_phi_final The value of attribute delta_phi_final in category pdbx_phasing_dm identifies phase difference after density modification pdbx_phasing_dm.delta_phi_initial The value of attribute delta_phi_initial in category pdbx_phasing_dm identifies phase difference before density modification pdbx_phasing_dm.fom The value of attribute fom in category pdbx_phasing_dm identifies the figure of merit for all the data pdbx_phasing_dm.fom_acentric The value of attribute fom_acentric in category pdbx_phasing_dm identifies the figure of merit for acentric data pdbx_phasing_dm.fom_centric The value of attribute fom_centric in category pdbx_phasing_dm identifies the figure of merit for acentric data pdbx_phasing_dm.mask_type The value of attribute mask_type in category pdbx_phasing_dm identifies the type of mask used for density modification pdbx_phasing_dm.method The value of attribute method in category pdbx_phasing_dm identifies the method used for density modification pdbx_phasing_dm.reflns The value of attribute reflns in category pdbx_phasing_dm identifies the number of centric and acentric reflections. pdbx_phasing_dm.reflns_acentric The value of attribute reflns_acentric in category pdbx_phasing_dm identifies the number of acentric reflections. pdbx_phasing_dm.reflns_centric The value of attribute reflns_centric in category pdbx_phasing_dm identifies the number of centric reflections. pdbx_phasing_dm.entry_id The value of attribute entry_id in category pdbx_phasing_dm identifies the data block. 0 pdbx_phasing_dm_shell Data items in the PDBX_PHASING_DM_SHELL category record details about density modification in resolution shell. Example 1 - density modification with shells <PDBx:pdbx_phasing_dm_shellCategory> <PDBx:pdbx_phasing_dm_shell d_res_high="7.73" d_res_low="100.00"> <PDBx:delta_phi_final>24.7</PDBx:delta_phi_final> <PDBx:fom>0.879</PDBx:fom> <PDBx:reflns>502</PDBx:reflns> </PDBx:pdbx_phasing_dm_shell> <PDBx:pdbx_phasing_dm_shell d_res_high="6.24" d_res_low="7.73"> <PDBx:delta_phi_final>29.2</PDBx:delta_phi_final> <PDBx:fom>0.857</PDBx:fom> <PDBx:reflns>506</PDBx:reflns> </PDBx:pdbx_phasing_dm_shell> <PDBx:pdbx_phasing_dm_shell d_res_high="5.50" d_res_low="6.24"> <PDBx:delta_phi_final>29.2</PDBx:delta_phi_final> <PDBx:fom>0.838</PDBx:fom> <PDBx:reflns>504</PDBx:reflns> </PDBx:pdbx_phasing_dm_shell> <PDBx:pdbx_phasing_dm_shell d_res_high="5.02" d_res_low="5.50"> <PDBx:delta_phi_final>25.3</PDBx:delta_phi_final> <PDBx:fom>0.851</PDBx:fom> <PDBx:reflns>502</PDBx:reflns> </PDBx:pdbx_phasing_dm_shell> <PDBx:pdbx_phasing_dm_shell d_res_high="4.67" d_res_low="5.02"> <PDBx:delta_phi_final>22.7</PDBx:delta_phi_final> <PDBx:fom>0.831</PDBx:fom> <PDBx:reflns>503</PDBx:reflns> </PDBx:pdbx_phasing_dm_shell> </PDBx:pdbx_phasing_dm_shellCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 pdbx_phasing_dm_shellCategory This property indicates that datablock has a category holder pdbx_phasing_dm_shellCategory. pdbx_phasing_dm_shellCategory This property indicates that pdbx_phasing_dm_shellCategory. has a category pdbx_phasing_dm_shell. pdbx_phasing_dm_shellItem Abstract datatype property for pdbx_phasing_dm_shell items. reference_to_pdbx_phasing_dm_shell cross-reference to pdbx_phasing_dm_shell. referenced_by_pdbx_phasing_dm_shell cross-reference from pdbx_phasing_dm_shell. pdbx_phasing_dm_shell.delta_phi_final The value of attribute delta_phi_final in category pdbx_phasing_dm_shell identifies phase difference after density modification with resolution shells. pdbx_phasing_dm_shell.delta_phi_initial The value of attribute delta_phi_initial in category pdbx_phasing_dm_shell identifies phase difference before density modification with resolution shells. pdbx_phasing_dm_shell.fom The value of attribute fom in category pdbx_phasing_dm_shell identifies the figure of merit for all the data with resolution shells. pdbx_phasing_dm_shell.fom_acentric The value of attribute fom_acentric in category pdbx_phasing_dm_shell identifies the figure of merit for acentric data with resolution shells pdbx_phasing_dm_shell.fom_centric The value of attribute fom_centric in category pdbx_phasing_dm_shell identifies the figure of merit for centric data with resolution shells. pdbx_phasing_dm_shell.reflns The value of attribute reflns in category pdbx_phasing_dm_shell identifies the number of centric and acentric reflections with resolution shells. pdbx_phasing_dm_shell.reflns_acentric The value of attribute reflns_acentric in category pdbx_phasing_dm_shell identifies the number of acentric reflections with resolution shells. pdbx_phasing_dm_shell.reflns_centric The value of attribute reflns_centric in category pdbx_phasing_dm_shell identifies the number of centric reflections with resolution shells. pdbx_phasing_dm_shell.d_res_high The value of attribute d_res_high in category pdbx_phasing_dm_shell identifies high resolution pdbx_phasing_dm_shell.d_res_low The value of attribute d_res_low in category pdbx_phasing_dm_shell identifies low resolution 0 pdbx_point_symmetry Data items in the PDBX_POINT_SYMMETRY category record details about the point symmetry group associated with this entry. Example 1 - <PDBx:pdbx_point_symmetryCategory> <PDBx:pdbx_point_symmetry entry_id="1ABC"> <PDBx:H-M_notation>532</PDBx:H-M_notation> <PDBx:Schoenflies_symbol>I</PDBx:Schoenflies_symbol> </PDBx:pdbx_point_symmetry> </PDBx:pdbx_point_symmetryCategory> 0 1 1 1 0 1 1 pdbx_point_symmetryCategory This property indicates that datablock has a category holder pdbx_point_symmetryCategory. pdbx_point_symmetryCategory This property indicates that pdbx_point_symmetryCategory. has a category pdbx_point_symmetry. pdbx_point_symmetryItem Abstract datatype property for pdbx_point_symmetry items. reference_to_pdbx_point_symmetry cross-reference to pdbx_point_symmetry. referenced_by_pdbx_point_symmetry cross-reference from pdbx_point_symmetry. pdbx_point_symmetry.H-M_notation The Hermann-Mauguin notation for this point symmetry group. I -> 532 O -> 432 T -> 23 Cn -> n (e.g. C5 -> 5) Dn -> n22 (n even) Dn -> n2 (n odd) I O T C D The Schoenflies point symmetry symbol. pdbx_point_symmetry.circular_symmetry Rotational n-fold C and D point symmetry. pdbx_point_symmetry.entry_id This data item is a pointer to attribute id in category entry in the ENTRY category. 0 pdbx_point_symmetry_depositor_info Data items in the PDBX_POINT_SYMMETRY_DEPOSITOR_INFO category capture depositor provided information related to the archival cateogory PDBX_POINT_SYMMETRY. Example 1 - <PDBx:pdbx_point_symmetry_depositor_infoCategory> <PDBx:pdbx_point_symmetry_depositor_info entry_id="1ABC"> <PDBx:H-M_notation>532</PDBx:H-M_notation> <PDBx:Schoenflies_symbol>I</PDBx:Schoenflies_symbol> </PDBx:pdbx_point_symmetry_depositor_info> </PDBx:pdbx_point_symmetry_depositor_infoCategory> 0 1 1 1 0 1 0 1 1 pdbx_point_symmetry_depositor_infoCategory This property indicates that datablock has a category holder pdbx_point_symmetry_depositor_infoCategory. pdbx_point_symmetry_depositor_infoCategory This property indicates that pdbx_point_symmetry_depositor_infoCategory. has a category pdbx_point_symmetry_depositor_info. pdbx_point_symmetry_depositor_infoItem Abstract datatype property for pdbx_point_symmetry_depositor_info items. reference_to_pdbx_point_symmetry_depositor_info cross-reference to pdbx_point_symmetry_depositor_info. referenced_by_pdbx_point_symmetry_depositor_info cross-reference from pdbx_point_symmetry_depositor_info. pdbx_point_symmetry_depositor_info.H-M_notation The Hermann-Mauguin notation for this point symmetry group. I -> 532 O -> 432 T -> 23 Cn -> n (e.g. C5 -> 5) Dn -> n22 (n even) Dn -> n2 (n odd) I O T C D The Schoenflies point symmetry symbol. pdbx_point_symmetry_depositor_info.circular_symmetry Rotational n-fold C and D point symmetry. Y N A flag to indicate that this data is relevant to the current entry pdbx_point_symmetry_depositor_info.entry_id This data item is a pointer to attribute id in category entry in the ENTRY category. 0 pdbx_poly_seq_scheme The PDBX_POLY_SEQ_SCHEME category provides residue level nomenclature mapping for polymer entities. Example 1 - based on NDB entry DDFB25 <PDBx:pdbx_poly_seq_schemeCategory> <PDBx:pdbx_poly_seq_scheme asym_id="A" entity_id="1" mon_id="DC" seq_id="1"> <PDBx:auth_mon_id>DC</PDBx:auth_mon_id> <PDBx:auth_seq_num>1</PDBx:auth_seq_num> <PDBx:ndb_seq_num>1</PDBx:ndb_seq_num> <PDBx:pdb_ins_code xsi:nil="true" /> <PDBx:pdb_mon_id>DC</PDBx:pdb_mon_id> <PDBx:pdb_seq_num>1</PDBx:pdb_seq_num> <PDBx:pdb_strand_id>A</PDBx:pdb_strand_id> </PDBx:pdbx_poly_seq_scheme> <PDBx:pdbx_poly_seq_scheme asym_id="A" entity_id="1" mon_id="DG" seq_id="2"> <PDBx:auth_mon_id>DG</PDBx:auth_mon_id> <PDBx:auth_seq_num>2</PDBx:auth_seq_num> <PDBx:ndb_seq_num>2</PDBx:ndb_seq_num> <PDBx:pdb_ins_code xsi:nil="true" /> <PDBx:pdb_mon_id>DG</PDBx:pdb_mon_id> <PDBx:pdb_seq_num>2</PDBx:pdb_seq_num> <PDBx:pdb_strand_id>A</PDBx:pdb_strand_id> </PDBx:pdbx_poly_seq_scheme> <PDBx:pdbx_poly_seq_scheme asym_id="A" entity_id="1" mon_id="DT" seq_id="3"> <PDBx:auth_mon_id>DT</PDBx:auth_mon_id> <PDBx:auth_seq_num>3</PDBx:auth_seq_num> <PDBx:ndb_seq_num>3</PDBx:ndb_seq_num> <PDBx:pdb_ins_code xsi:nil="true" /> <PDBx:pdb_mon_id>DT</PDBx:pdb_mon_id> <PDBx:pdb_seq_num>3</PDBx:pdb_seq_num> <PDBx:pdb_strand_id>A</PDBx:pdb_strand_id> </PDBx:pdbx_poly_seq_scheme> <PDBx:pdbx_poly_seq_scheme asym_id="A" entity_id="1" mon_id="DA" seq_id="4"> <PDBx:auth_mon_id>DA</PDBx:auth_mon_id> <PDBx:auth_seq_num>4</PDBx:auth_seq_num> <PDBx:ndb_seq_num>4</PDBx:ndb_seq_num> <PDBx:pdb_ins_code xsi:nil="true" /> <PDBx:pdb_mon_id>DA</PDBx:pdb_mon_id> <PDBx:pdb_seq_num>4</PDBx:pdb_seq_num> <PDBx:pdb_strand_id>A</PDBx:pdb_strand_id> </PDBx:pdbx_poly_seq_scheme> <PDBx:pdbx_poly_seq_scheme asym_id="A" entity_id="1" mon_id="DC" seq_id="5"> <PDBx:auth_mon_id>DC</PDBx:auth_mon_id> <PDBx:auth_seq_num>5</PDBx:auth_seq_num> <PDBx:ndb_seq_num>5</PDBx:ndb_seq_num> <PDBx:pdb_ins_code xsi:nil="true" /> <PDBx:pdb_mon_id>DC</PDBx:pdb_mon_id> <PDBx:pdb_seq_num>5</PDBx:pdb_seq_num> <PDBx:pdb_strand_id>A</PDBx:pdb_strand_id> </PDBx:pdbx_poly_seq_scheme> <PDBx:pdbx_poly_seq_scheme asym_id="A" entity_id="1" mon_id="DG" seq_id="6"> <PDBx:auth_mon_id>DG</PDBx:auth_mon_id> <PDBx:auth_seq_num>6</PDBx:auth_seq_num> <PDBx:ndb_seq_num>6</PDBx:ndb_seq_num> <PDBx:pdb_ins_code xsi:nil="true" /> <PDBx:pdb_mon_id>DG</PDBx:pdb_mon_id> <PDBx:pdb_seq_num>6</PDBx:pdb_seq_num> <PDBx:pdb_strand_id>A</PDBx:pdb_strand_id> </PDBx:pdbx_poly_seq_scheme> </PDBx:pdbx_poly_seq_schemeCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 1 pdbx_poly_seq_schemeCategory This property indicates that datablock has a category holder pdbx_poly_seq_schemeCategory. pdbx_poly_seq_schemeCategory This property indicates that pdbx_poly_seq_schemeCategory. has a category pdbx_poly_seq_scheme. pdbx_poly_seq_schemeItem Abstract datatype property for pdbx_poly_seq_scheme items. reference_to_pdbx_poly_seq_scheme cross-reference to pdbx_poly_seq_scheme. referenced_by_pdbx_poly_seq_scheme cross-reference from pdbx_poly_seq_scheme. pdbx_poly_seq_scheme.auth_mon_id Author provided residue identifier. This value may differ from the PDB residue identifier and may not correspond to residue identifier within the coordinate records. pdbx_poly_seq_scheme.auth_seq_num Author provided residue number. This value may differ from the PDB residue number and may not correspond to residue numbering within the coordinate records. no n yes y Pointer to attribute hetero in category entity_poly_seq pdbx_poly_seq_scheme.ndb_seq_num NDB residue number. pdbx_poly_seq_scheme.pdb_ins_code PDB insertion code. pdbx_poly_seq_scheme.pdb_mon_id PDB residue identifier. pdbx_poly_seq_scheme.pdb_seq_num PDB residue number. pdbx_poly_seq_scheme.pdb_strand_id PDB strand/chain id. pdbx_poly_seq_scheme.asym_id Pointer to attribute label_asym_id in category atom_site. 1 A 2B3 pdbx_poly_seq_scheme.entity_id Pointer to attribute id in category entity. pdbx_poly_seq_scheme.mon_id Pointer to attribute mon_id in category entity_poly_seq. pdbx_poly_seq_scheme.seq_id Pointer to attribute num in category entity_poly_seq 0 pdbx_post_process_details Data items in the PDBX_POST_PROCESS_DETAILS identify problems or errors encountered in the post-processing of this entry. <PDBx:pdbx_post_process_detailsCategory> <PDBx:pdbx_post_process_details entry_id="RCSB001"> <PDBx:text> The missing SEQRES record for chain B was added</PDBx:text> </PDBx:pdbx_post_process_details> </PDBx:pdbx_post_process_detailsCategory> 0 1 0 1 1 pdbx_post_process_detailsCategory This property indicates that datablock has a category holder pdbx_post_process_detailsCategory. pdbx_post_process_detailsCategory This property indicates that pdbx_post_process_detailsCategory. has a category pdbx_post_process_details. pdbx_post_process_detailsItem Abstract datatype property for pdbx_post_process_details items. reference_to_pdbx_post_process_details cross-reference to pdbx_post_process_details. referenced_by_pdbx_post_process_details cross-reference from pdbx_post_process_details. pdbx_post_process_details.seq_details Details concerning the standardization of the chemical sequence data in this entry. pdbx_post_process_details.text The text description of changes required to standardize this entry. This should include any errors detected or changes in nomenclature. pdbx_post_process_details.entry_id The value of attribute entry_id in category pdbx_post_process_details identifies the data block. 0 pdbx_post_process_status Data items in the PDBX_POST_PROCESS_DETAILS record the status of post-processed entries. <PDBx:pdbx_post_process_statusCategory> <PDBx:pdbx_post_process_status cycle_id="1" entry_id="RCSB001"> <PDBx:date_begin>1998-10-22</PDBx:date_begin> <PDBx:date_end>1998-10-22</PDBx:date_end> <PDBx:details> Fix ligand nomenclature</PDBx:details> </PDBx:pdbx_post_process_status> </PDBx:pdbx_post_process_statusCategory> 1 1 1 1 1 1 1 1 1 1 pdbx_post_process_statusCategory This property indicates that datablock has a category holder pdbx_post_process_statusCategory. pdbx_post_process_statusCategory This property indicates that pdbx_post_process_statusCategory. has a category pdbx_post_process_status. pdbx_post_process_statusItem Abstract datatype property for pdbx_post_process_status items. reference_to_pdbx_post_process_status cross-reference to pdbx_post_process_status. referenced_by_pdbx_post_process_status cross-reference from pdbx_post_process_status. pdbx_post_process_status.annotator The name of the annotator. Anke Gelbin pdbx_post_process_status.date_begin The starting date for the current post-processing cycle. 1998-10-22:09:30 pdbx_post_process_status.date_end The completion date for the current post-processing cycle. 1998-10-22:10:00 pdbx_post_process_status.details A description of the current post-processing cycle. Fixing ligand nomenclature. 1 2 3 4 5 6 7 8 9 Identifier for the current cycle of post-processing. 1 for the initial cycle pdbx_post_process_status.entry_id The value of attribute entry_id in category pdbx_post_process_status identifies the data block. 0 pdbx_prd_audit Data items in the PDBX_PRD_AUDIT category records the status and tracking information for this molecule. Example 1 - <PDBx:pdbx_prd_auditCategory> <PDBx:pdbx_prd_audit action_type="Create molecule" date="2011-12-01" prd_id="PRD_0000001"> <PDBx:annotator>JY</PDBx:annotator> <PDBx:processing_site>RCSB</PDBx:processing_site> </PDBx:pdbx_prd_audit> <PDBx:pdbx_prd_audit action_type="Modify sequence" date="2011-12-05" prd_id="PRD_0000001"> <PDBx:annotator>MZ</PDBx:annotator> <PDBx:processing_site>RCSB</PDBx:processing_site> </PDBx:pdbx_prd_audit> </PDBx:pdbx_prd_auditCategory> 0 1 0 1 0 1 1 1 1 pdbx_prd_auditCategory This property indicates that datablock has a category holder pdbx_prd_auditCategory. pdbx_prd_auditCategory This property indicates that pdbx_prd_auditCategory. has a category pdbx_prd_audit. pdbx_prd_auditItem Abstract datatype property for pdbx_prd_audit items. reference_to_pdbx_prd_audit cross-reference to pdbx_prd_audit. referenced_by_pdbx_prd_audit cross-reference from pdbx_prd_audit. pdbx_prd_audit.annotator The initials of the annotator creating of modifying the molecule. JO SJ KB pdbx_prd_audit.details Additional details decribing this change. Revise molecule sequence. RCSB PDBE PDBJ BMRB PDBC An identifier for the wwPDB site creating or modifying the molecule. RCSB PDBE PDBJ BMRB PDBC Initial release Create molecule Modify type Modify class Modify molecule name Modify representation Modify sequence Modify linkage Modify taxonomy organism Modify audit Other modification Obsolete molecule The action associated with this audit record. pdbx_prd_audit.date The date associated with this audit record. pdbx_prd_audit.prd_id This data item is a pointer to attribute prd_id in category pdbx_reference_molecule in the pdbx_reference_molecule category. 0 pdbx_prerelease_seq This category provides a placeholder for pre-release sequence information. After release this category should be discarded. <PDBx:pdbx_prerelease_seqCategory> <PDBx:pdbx_prerelease_seq entity_id="1"> <PDBx:seq_one_letter_code>GKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGAAFNVEFD</PDBx:seq_one_letter_code> </PDBx:pdbx_prerelease_seq> <PDBx:pdbx_prerelease_seq entity_id="2"> <PDBx:seq_one_letter_code>HKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNN</PDBx:seq_one_letter_code> </PDBx:pdbx_prerelease_seq> </PDBx:pdbx_prerelease_seqCategory> 0 1 1 pdbx_prerelease_seqCategory This property indicates that datablock has a category holder pdbx_prerelease_seqCategory. pdbx_prerelease_seqCategory This property indicates that pdbx_prerelease_seqCategory. has a category pdbx_prerelease_seq. pdbx_prerelease_seqItem Abstract datatype property for pdbx_prerelease_seq items. reference_to_pdbx_prerelease_seq cross-reference to pdbx_prerelease_seq. referenced_by_pdbx_prerelease_seq cross-reference from pdbx_prerelease_seq. pdbx_prerelease_seq.seq_one_letter_code Chemical sequence expressed as string of one-letter amino acid codes. A for alanine or adenine B for ambiguous asparagine/aspartic-acid R for arginine N for asparagine D for aspartic-acid C for cysteine or cystine or cytosine Q for glutamine E for glutamic-acid Z for ambiguous glutamine/glutamic acid G for glycine or guanine H for histidine I for isoleucine L for leucine K for lysine M for methionine F for phenylalanine P for proline S for serine T for threonine or thymine W for tryptophan Y for tyrosine V for valine U for uracil MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGAAFNVEFD pdbx_prerelease_seq.entity_id This data item is a pointer to attribute id in category entity in the ENTITY category. 0 pdbx_protein_info Data items in the PDBX_PROTEIN_INFO category are still used until the 'entity' categories are entered into the database, even though the information is repeated. Example 1 - based on NDB entry PDE001 <PDBx:pdbx_protein_infoCategory> <PDBx:pdbx_protein_info id="1"> <PDBx:name>ECO RI endonuclease</PDBx:name> <PDBx:num_per_asym_unit>1</PDBx:num_per_asym_unit> </PDBx:pdbx_protein_info> </PDBx:pdbx_protein_infoCategory> 1 1 1 1 1 pdbx_protein_infoCategory This property indicates that datablock has a category holder pdbx_protein_infoCategory. pdbx_protein_infoCategory This property indicates that pdbx_protein_infoCategory. has a category pdbx_protein_info. pdbx_protein_infoItem Abstract datatype property for pdbx_protein_info items. reference_to_pdbx_protein_info cross-reference to pdbx_protein_info. referenced_by_pdbx_protein_info cross-reference from pdbx_protein_info. pdbx_protein_info.name Name of protein. pdbx_protein_info.num_per_asym_unit Number of protein molecules per asymmetric unit. pdbx_protein_info.id Serial number. 0 pdbx_re_refinement Describes the origin of the experimental data used in this entry. Example 1 - <PDBx:pdbx_re_refinementCategory> <PDBx:pdbx_re_refinement entry_id="1ABC"> <PDBx:citation_id>2</PDBx:citation_id> <PDBx:details>Re-refinement of data from entry 1ABC</PDBx:details> </PDBx:pdbx_re_refinement> </PDBx:pdbx_re_refinementCategory> 1 1 1 1 1 pdbx_re_refinementCategory This property indicates that datablock has a category holder pdbx_re_refinementCategory. pdbx_re_refinementCategory This property indicates that pdbx_re_refinementCategory. has a category pdbx_re_refinement. pdbx_re_refinementItem Abstract datatype property for pdbx_re_refinement items. reference_to_pdbx_re_refinement cross-reference to pdbx_re_refinement. referenced_by_pdbx_re_refinement cross-reference from pdbx_re_refinement. pdbx_re_refinement.citation_id A pointer to attribute id in category citation in category CITATION describing the citation of the entry from from which the experimental data were obtained. pdbx_re_refinement.details Additional details about this re-refinement. pdbx_re_refinement.entry_id The identifier for entry where the experimental data was obtained. 0 pdbx_reference_entity_link Data items in the PDBX_REFERENCE_ENTITY_LINK category give details about the linkages between entities within reference molecules. Example 1 - quinoxaline <PDBx:pdbx_reference_entity_linkCategory> <PDBx:pdbx_reference_entity_link link_id="1" prd_id="PRD_000001"> <PDBx:atom_id_1>N</PDBx:atom_id_1> <PDBx:atom_id_2>C</PDBx:atom_id_2> <PDBx:comp_id_1>DSN</PDBx:comp_id_1> <PDBx:comp_id_2>QUI</PDBx:comp_id_2> <PDBx:component_1>1</PDBx:component_1> <PDBx:component_2>2</PDBx:component_2> <PDBx:entity_seq_num_1>1</PDBx:entity_seq_num_1> <PDBx:entity_seq_num_2 xsi:nil="true" /> <PDBx:link_class>PN</PDBx:link_class> <PDBx:ref_entity_id_1>1</PDBx:ref_entity_id_1> <PDBx:ref_entity_id_2>2</PDBx:ref_entity_id_2> <PDBx:value_order>single</PDBx:value_order> </PDBx:pdbx_reference_entity_link> <PDBx:pdbx_reference_entity_link link_id="2" prd_id="PRD_000001"> <PDBx:atom_id_1>N</PDBx:atom_id_1> <PDBx:atom_id_2>C</PDBx:atom_id_2> <PDBx:comp_id_1>DSN</PDBx:comp_id_1> <PDBx:comp_id_2>QUI</PDBx:comp_id_2> <PDBx:component_1>1</PDBx:component_1> <PDBx:component_2>3</PDBx:component_2> <PDBx:entity_seq_num_1>5</PDBx:entity_seq_num_1> <PDBx:entity_seq_num_2 xsi:nil="true" /> <PDBx:link_class>PN</PDBx:link_class> <PDBx:ref_entity_id_1>1</PDBx:ref_entity_id_1> <PDBx:ref_entity_id_2>3</PDBx:ref_entity_id_2> <PDBx:value_order>single</PDBx:value_order> </PDBx:pdbx_reference_entity_link> </PDBx:pdbx_reference_entity_linkCategory> 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 1 0 1 1 1 pdbx_reference_entity_linkCategory This property indicates that datablock has a category holder pdbx_reference_entity_linkCategory. pdbx_reference_entity_linkCategory This property indicates that pdbx_reference_entity_linkCategory. has a category pdbx_reference_entity_link. pdbx_reference_entity_linkItem Abstract datatype property for pdbx_reference_entity_link items. reference_to_pdbx_reference_entity_link cross-reference to pdbx_reference_entity_link. referenced_by_pdbx_reference_entity_link cross-reference from pdbx_reference_entity_link. pdbx_reference_entity_link.atom_id_1 The atom identifier/name in the first of the two entities containing the linkage. pdbx_reference_entity_link.atom_id_2 The atom identifier/name in the second of the two entities containing the linkage. pdbx_reference_entity_link.comp_id_1 The component identifier in the first of the two entities containing the linkage. For polymer entities, this data item is a pointer to attribute mon_id in category pdbx_reference_entity_poly_seq in the PDBX_REFERENCE_ENTITY_POLY_SEQ category. For non-polymer entities, this data item is a pointer to attribute chem_comp_id in category pdbx_reference_entity_nonpoly in the PDBX_REFERENCE_ENTITY_NONPOLY category. pdbx_reference_entity_link.comp_id_2 The component identifier in the second of the two entities containing the linkage. For polymer entities, this data item is a pointer to attribute mon_id in category pdbx_reference_entity_poly_seq in the PDBX_REFERENCE_ENTITY_POLY_SEQ category. For non-polymer entities, this data item is a pointer to attribute chem_comp_id in category pdbx_reference_entity_nonpoly in the PDBX_REFERENCE_ENTITY_NONPOLY category. pdbx_reference_entity_link.component_1 The entity component identifier for the first of two entities containing the linkage. pdbx_reference_entity_link.component_2 The entity component identifier for the second of two entities containing the linkage. pdbx_reference_entity_link.details A description of special aspects of a linkage between chemical components in the structure. pdbx_reference_entity_link.entity_seq_num_1 For a polymer entity, the sequence number in the first of the two entities containing the linkage. This data item is a pointer to attribute num in category pdbx_reference_entity_poly_seq in the PDBX_REFERENCE_ENTITY_POLY_SEQ category. pdbx_reference_entity_link.entity_seq_num_2 For a polymer entity, the sequence number in the second of the two entities containing the linkage. This data item is a pointer to attribute num in category pdbx_reference_entity_poly_seq in the PDBX_REFERENCE_ENTITY_POLY_SEQ category. PP PN NP NN A code indicating the entity types involved in the linkage. pdbx_reference_entity_link.nonpoly_res_num_1 The residue number for the first of two entities containing the linkage. pdbx_reference_entity_link.nonpoly_res_num_2 The residue number for the second of two entities containing the linkage. pdbx_reference_entity_link.ref_entity_id_1 The reference entity id of the first of the two entities joined by the linkage. This data item is a pointer to attribute ref_entity_id in category pdbx_reference_entity_list in the PDBX_REFERENCE_ENTITY_LIST category. pdbx_reference_entity_link.ref_entity_id_2 The reference entity id of the second of the two entities joined by the linkage. This data item is a pointer to attribute ref_entity_id in category pdbx_reference_entity_list in the PDBX_REFERENCE_ENTITY_LIST category. sing doub trip quad arom poly delo pi The bond order target for the chemical linkage. pdbx_reference_entity_link.link_id The value of attribute link_id in category pdbx_reference_entity_link uniquely identifies linkages between entities with a molecule. pdbx_reference_entity_link.prd_id The value of attribute prd_id in category pdbx_reference_entity_link is a reference attribute prd_id in category pdbx_reference_entity_list in the PDBX_REFERENCE_ENTITY_LIST category. 0 pdbx_reference_entity_list Data items in the PDBX_REFERENCE_ENTITY_LIST category record the list of entities within each reference molecule. Example: 1 <PDBx:pdbx_reference_entity_listCategory> <PDBx:pdbx_reference_entity_list component_id="1" prd_id="PRD_000001" ref_entity_id="1"> <PDBx:details>PEPTIDE LIKE SEQUENCE RESIDUES 1 TO 8</PDBx:details> <PDBx:type>polymer</PDBx:type> </PDBx:pdbx_reference_entity_list> <PDBx:pdbx_reference_entity_list component_id="2" prd_id="PRD_000001" ref_entity_id="2"> <PDBx:details>QUINALDIC ACID CHROMOPHORE</PDBx:details> <PDBx:type>non-polymer</PDBx:type> </PDBx:pdbx_reference_entity_list> <PDBx:pdbx_reference_entity_list component_id="3" prd_id="PRD_000001" ref_entity_id="3"> <PDBx:details>QUINALDIC ACID CHROMOPHORE</PDBx:details> <PDBx:type>non-polymer</PDBx:type> </PDBx:pdbx_reference_entity_list> </PDBx:pdbx_reference_entity_listCategory> 0 1 0 1 1 1 1 pdbx_reference_entity_listCategory This property indicates that datablock has a category holder pdbx_reference_entity_listCategory. pdbx_reference_entity_listCategory This property indicates that pdbx_reference_entity_listCategory. has a category pdbx_reference_entity_list. pdbx_reference_entity_listItem Abstract datatype property for pdbx_reference_entity_list items. reference_to_pdbx_reference_entity_list cross-reference to pdbx_reference_entity_list. referenced_by_pdbx_reference_entity_list cross-reference from pdbx_reference_entity_list. pdbx_reference_entity_list.details Additional details about this entity. polymer polymer-like non-polymer branched Defines the polymer characteristic of the entity. polymer non-polymer branched pdbx_reference_entity_list.component_id The component number of this entity within the molecule. pdbx_reference_entity_list.prd_id The value of attribute prd_id in category pdbx_reference_entity_list is a reference attribute prd_id in category pdbx_reference_molecule in the PDBX_REFERENCE_MOLECULE category. pdbx_reference_entity_list.ref_entity_id The value of attribute ref_entity_id in category pdbx_reference_entity_list is a unique identifier the a constituent entity within this reference molecule. 0 pdbx_reference_entity_nonpoly Data items in the PDBX_REFERENCE_ENTITY_NONPOLY category record the list of entities within each reference molecule. Example: 1 <PDBx:pdbx_reference_entity_nonpolyCategory> <PDBx:pdbx_reference_entity_nonpoly prd_id="PRD_000004" ref_entity_id="2"> <PDBx:chem_comp_id>QUI</PDBx:chem_comp_id> <PDBx:name>2-CARBOXYQUINOXALINE</PDBx:name> </PDBx:pdbx_reference_entity_nonpoly> </PDBx:pdbx_reference_entity_nonpolyCategory> 0 1 0 1 0 1 1 1 pdbx_reference_entity_nonpolyCategory This property indicates that datablock has a category holder pdbx_reference_entity_nonpolyCategory. pdbx_reference_entity_nonpolyCategory This property indicates that pdbx_reference_entity_nonpolyCategory. has a category pdbx_reference_entity_nonpoly. pdbx_reference_entity_nonpolyItem Abstract datatype property for pdbx_reference_entity_nonpoly items. reference_to_pdbx_reference_entity_nonpoly cross-reference to pdbx_reference_entity_nonpoly. referenced_by_pdbx_reference_entity_nonpoly cross-reference from pdbx_reference_entity_nonpoly. pdbx_reference_entity_nonpoly.chem_comp_id For non-polymer entities, the identifier corresponding to the chemical definition for the molecule. 0Z3 CD9 pdbx_reference_entity_nonpoly.details Additional details about this entity. pdbx_reference_entity_nonpoly.name A name of the non-polymer entity. 2-CARBOXYQUINOXALINE pdbx_reference_entity_nonpoly.prd_id The value of attribute prd_id in category pdbx_reference_entity_nonpoly is a reference attribute prd_id in category pdbx_reference_entity_list in the PDBX_REFERENCE_ENTITY_LIST category. pdbx_reference_entity_nonpoly.ref_entity_id The value of attribute ref_entity_id in category pdbx_reference_entity_nonpoly is a reference to attribute ref_entity_id in category pdbx_reference_entity_list in PDBX_REFERENCE_ENTITY_LIST category. 0 pdbx_reference_entity_poly Data items in the PDBX_REFERENCE_ENTITY_POLY category record details about the polymer, such as the type of the polymer, the number of monomers and whether it has nonstandard features. Example: 1 Actinomycin <PDBx:pdbx_reference_entity_polyCategory> <PDBx:pdbx_reference_entity_poly prd_id="PRD_000001" ref_entity_id="1"> <PDBx:db_code>NOR00228</PDBx:db_code> <PDBx:db_name>Norine</PDBx:db_name> <PDBx:type>peptide-like</PDBx:type> </PDBx:pdbx_reference_entity_poly> <PDBx:pdbx_reference_entity_poly prd_id="PRD_000006" ref_entity_id="2"> <PDBx:db_name>Semi-synthetic</PDBx:db_name> <PDBx:type>peptide-like</PDBx:type> </PDBx:pdbx_reference_entity_poly> <PDBx:pdbx_reference_entity_poly prd_id="PRD_000007" ref_entity_id="3"> <PDBx:db_code>NOR00232</PDBx:db_code> <PDBx:db_name>Norine</PDBx:db_name> <PDBx:type>peptide-like</PDBx:type> </PDBx:pdbx_reference_entity_poly> <PDBx:pdbx_reference_entity_poly prd_id="PRD_000009" ref_entity_id="4"> <PDBx:db_code>NOR00237</PDBx:db_code> <PDBx:db_name>Norine</PDBx:db_name> <PDBx:type>peptide-like</PDBx:type> </PDBx:pdbx_reference_entity_poly> <PDBx:pdbx_reference_entity_poly prd_id="PRD_000010" ref_entity_id="5"> <PDBx:db_name>Semi-synthetic</PDBx:db_name> <PDBx:type>peptide-like</PDBx:type> </PDBx:pdbx_reference_entity_poly> <PDBx:pdbx_reference_entity_poly prd_id="PRD_000011" ref_entity_id="6"> <PDBx:db_name>Semi-synthetic</PDBx:db_name> <PDBx:type>peptide-like</PDBx:type> </PDBx:pdbx_reference_entity_poly> </PDBx:pdbx_reference_entity_polyCategory> 0 1 0 1 0 1 1 1 pdbx_reference_entity_polyCategory This property indicates that datablock has a category holder pdbx_reference_entity_polyCategory. pdbx_reference_entity_polyCategory This property indicates that pdbx_reference_entity_polyCategory. has a category pdbx_reference_entity_poly. pdbx_reference_entity_polyItem Abstract datatype property for pdbx_reference_entity_poly items. reference_to_pdbx_reference_entity_poly cross-reference to pdbx_reference_entity_poly. referenced_by_pdbx_reference_entity_poly cross-reference from pdbx_reference_entity_poly. pdbx_reference_entity_poly.db_code The database code for this source information pdbx_reference_entity_poly.db_name The database name for this source information peptide-like nucleic-acid-like polysaccharide-like oligosaccharide The type of the polymer. peptide-like pdbx_reference_entity_poly.prd_id The value of attribute prd_id in category pdbx_reference_entity_poly is a reference attribute prd_id in category pdbx_reference_entity_list in the PDBX_REFERENCE_ENTITY_LIST category. pdbx_reference_entity_poly.ref_entity_id The value of attribute ref_entity_id in category pdbx_reference_entity_poly is a reference to attribute ref_entity_id in category pdbx_reference_entity_list in PDBX_REFERENCE_ENTITY_LIST category. 0 pdbx_reference_entity_poly_link Data items in the PDBX_REFERENCE_ENTITY_POLY_LINK category give details about polymer linkages including both standard and non-standard linkages between polymer componnents. Example 1 - <PDBx:pdbx_reference_entity_poly_linkCategory> <PDBx:pdbx_reference_entity_poly_link component_id="1" link_id="1" prd_id="PRD_000001" ref_entity_id="1"> <PDBx:atom_id_1>C</PDBx:atom_id_1> <PDBx:atom_id_2>N</PDBx:atom_id_2> <PDBx:comp_id_1>DSN</PDBx:comp_id_1> <PDBx:comp_id_2>ALA</PDBx:comp_id_2> <PDBx:entity_seq_num_1>1</PDBx:entity_seq_num_1> <PDBx:entity_seq_num_2>2</PDBx:entity_seq_num_2> <PDBx:value_order>single</PDBx:value_order> </PDBx:pdbx_reference_entity_poly_link> <PDBx:pdbx_reference_entity_poly_link component_id="1" link_id="2" prd_id="PRD_000001" ref_entity_id="1"> <PDBx:atom_id_1>C</PDBx:atom_id_1> <PDBx:atom_id_2>N</PDBx:atom_id_2> <PDBx:comp_id_1>ALA</PDBx:comp_id_1> <PDBx:comp_id_2>N2C</PDBx:comp_id_2> <PDBx:entity_seq_num_1>2</PDBx:entity_seq_num_1> <PDBx:entity_seq_num_2>3</PDBx:entity_seq_num_2> <PDBx:value_order>single</PDBx:value_order> </PDBx:pdbx_reference_entity_poly_link> <PDBx:pdbx_reference_entity_poly_link component_id="1" link_id="3" prd_id="PRD_000001" ref_entity_id="1"> <PDBx:atom_id_1>C</PDBx:atom_id_1> <PDBx:atom_id_2>N</PDBx:atom_id_2> <PDBx:comp_id_1>ALA</PDBx:comp_id_1> <PDBx:comp_id_2>N2C</PDBx:comp_id_2> <PDBx:entity_seq_num_1>2</PDBx:entity_seq_num_1> <PDBx:entity_seq_num_2>3</PDBx:entity_seq_num_2> <PDBx:value_order>single</PDBx:value_order> </PDBx:pdbx_reference_entity_poly_link> <PDBx:pdbx_reference_entity_poly_link component_id="1" link_id="4" prd_id="PRD_000001" ref_entity_id="1"> <PDBx:atom_id_1>C</PDBx:atom_id_1> <PDBx:atom_id_2>N</PDBx:atom_id_2> <PDBx:comp_id_1>ALA</PDBx:comp_id_1> <PDBx:comp_id_2>NCY</PDBx:comp_id_2> <PDBx:entity_seq_num_1>2</PDBx:entity_seq_num_1> <PDBx:entity_seq_num_2>3</PDBx:entity_seq_num_2> <PDBx:value_order>single</PDBx:value_order> </PDBx:pdbx_reference_entity_poly_link> <PDBx:pdbx_reference_entity_poly_link component_id="1" link_id="5" prd_id="PRD_000001" ref_entity_id="1"> <PDBx:atom_id_1>C</PDBx:atom_id_1> <PDBx:atom_id_2>N</PDBx:atom_id_2> <PDBx:comp_id_1>N2C</PDBx:comp_id_1> <PDBx:comp_id_2>MVA</PDBx:comp_id_2> <PDBx:entity_seq_num_1>3</PDBx:entity_seq_num_1> <PDBx:entity_seq_num_2>4</PDBx:entity_seq_num_2> <PDBx:value_order>single</PDBx:value_order> </PDBx:pdbx_reference_entity_poly_link> <PDBx:pdbx_reference_entity_poly_link component_id="1" link_id="6" prd_id="PRD_000001" ref_entity_id="1"> <PDBx:atom_id_1>C</PDBx:atom_id_1> <PDBx:atom_id_2>N</PDBx:atom_id_2> <PDBx:comp_id_1>NCY</PDBx:comp_id_1> <PDBx:comp_id_2>MVA</PDBx:comp_id_2> <PDBx:entity_seq_num_1>3</PDBx:entity_seq_num_1> <PDBx:entity_seq_num_2>4</PDBx:entity_seq_num_2> <PDBx:value_order>single</PDBx:value_order> </PDBx:pdbx_reference_entity_poly_link> <PDBx:pdbx_reference_entity_poly_link component_id="1" link_id="7" prd_id="PRD_000001" ref_entity_id="1"> <PDBx:atom_id_1>C</PDBx:atom_id_1> <PDBx:atom_id_2>OG</PDBx:atom_id_2> <PDBx:comp_id_1>MVA</PDBx:comp_id_1> <PDBx:comp_id_2>DSN</PDBx:comp_id_2> <PDBx:entity_seq_num_1>4</PDBx:entity_seq_num_1> <PDBx:entity_seq_num_2>5</PDBx:entity_seq_num_2> <PDBx:value_order>single</PDBx:value_order> </PDBx:pdbx_reference_entity_poly_link> <PDBx:pdbx_reference_entity_poly_link component_id="1" link_id="8" prd_id="PRD_000001" ref_entity_id="1"> <PDBx:atom_id_1>C</PDBx:atom_id_1> <PDBx:atom_id_2>N</PDBx:atom_id_2> <PDBx:comp_id_1>DSN</PDBx:comp_id_1> <PDBx:comp_id_2>ALA</PDBx:comp_id_2> <PDBx:entity_seq_num_1>5</PDBx:entity_seq_num_1> <PDBx:entity_seq_num_2>6</PDBx:entity_seq_num_2> <PDBx:value_order>single</PDBx:value_order> </PDBx:pdbx_reference_entity_poly_link> <PDBx:pdbx_reference_entity_poly_link component_id="1" link_id="8" prd_id="PRD_000001" ref_entity_id="1"> <PDBx:atom_id_1>C</PDBx:atom_id_1> <PDBx:atom_id_2>N</PDBx:atom_id_2> <PDBx:comp_id_1>ALA</PDBx:comp_id_1> <PDBx:comp_id_2>NCY</PDBx:comp_id_2> <PDBx:entity_seq_num_1>6</PDBx:entity_seq_num_1> <PDBx:entity_seq_num_2>7</PDBx:entity_seq_num_2> <PDBx:value_order>single</PDBx:value_order> </PDBx:pdbx_reference_entity_poly_link> <PDBx:pdbx_reference_entity_poly_link component_id="1" link_id="9" prd_id="PRD_000001" ref_entity_id="1"> <PDBx:atom_id_1>C</PDBx:atom_id_1> <PDBx:atom_id_2>N</PDBx:atom_id_2> <PDBx:comp_id_1>ALA</PDBx:comp_id_1> <PDBx:comp_id_2>N2C</PDBx:comp_id_2> <PDBx:entity_seq_num_1>6</PDBx:entity_seq_num_1> <PDBx:entity_seq_num_2>7</PDBx:entity_seq_num_2> <PDBx:value_order>single</PDBx:value_order> </PDBx:pdbx_reference_entity_poly_link> <PDBx:pdbx_reference_entity_poly_link component_id="1" link_id="8" prd_id="PRD_000001" ref_entity_id="1"> <PDBx:atom_id_1>C</PDBx:atom_id_1> <PDBx:atom_id_2>N</PDBx:atom_id_2> <PDBx:comp_id_1>NCY</PDBx:comp_id_1> <PDBx:comp_id_2>MVA</PDBx:comp_id_2> <PDBx:entity_seq_num_1>7</PDBx:entity_seq_num_1> <PDBx:entity_seq_num_2>8</PDBx:entity_seq_num_2> <PDBx:value_order>single</PDBx:value_order> </PDBx:pdbx_reference_entity_poly_link> <PDBx:pdbx_reference_entity_poly_link component_id="1" link_id="9" prd_id="PRD_000001" ref_entity_id="1"> <PDBx:atom_id_1>C</PDBx:atom_id_1> <PDBx:atom_id_2>N</PDBx:atom_id_2> <PDBx:comp_id_1>N2C</PDBx:comp_id_1> <PDBx:comp_id_2>MVZ</PDBx:comp_id_2> <PDBx:entity_seq_num_1>7</PDBx:entity_seq_num_1> <PDBx:entity_seq_num_2>8</PDBx:entity_seq_num_2> <PDBx:value_order>single</PDBx:value_order> </PDBx:pdbx_reference_entity_poly_link> </PDBx:pdbx_reference_entity_poly_linkCategory> 1 1 1 1 1 1 1 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 1 pdbx_reference_entity_poly_linkCategory This property indicates that datablock has a category holder pdbx_reference_entity_poly_linkCategory. pdbx_reference_entity_poly_linkCategory This property indicates that pdbx_reference_entity_poly_linkCategory. has a category pdbx_reference_entity_poly_link. pdbx_reference_entity_poly_linkItem Abstract datatype property for pdbx_reference_entity_poly_link items. reference_to_pdbx_reference_entity_poly_link cross-reference to pdbx_reference_entity_poly_link. referenced_by_pdbx_reference_entity_poly_link cross-reference from pdbx_reference_entity_poly_link. pdbx_reference_entity_poly_link.atom_id_1 The atom identifier/name in the first of the two components making the linkage. pdbx_reference_entity_poly_link.atom_id_2 The atom identifier/name in the second of the two components making the linkage. pdbx_reference_entity_poly_link.comp_id_1 The component identifier in the first of the two components making the linkage. This data item is a pointer to attribute mon_id in category pdbx_reference_entity_poly_seq in the PDBX_REFERENCE_ENTITY_POLY_SEQ category. pdbx_reference_entity_poly_link.comp_id_2 The component identifier in the second of the two components making the linkage. This data item is a pointer to attribute mon_id in category pdbx_reference_entity_poly_seq in the PDBX_REFERENCE_ENTITY_POLY_SEQ category. pdbx_reference_entity_poly_link.details A description of special aspects of this linkage. pdbx_reference_entity_poly_link.entity_seq_num_1 For a polymer entity, the sequence number in the first of the two components making the linkage. This data item is a pointer to attribute num in category pdbx_reference_entity_poly_seq in the PDBX_REFERENCE_ENTITY_POLY_SEQ category. pdbx_reference_entity_poly_link.entity_seq_num_2 For a polymer entity, the sequence number in the second of the two components making the linkage. This data item is a pointer to attribute num in category pdbx_reference_entity_poly_seq in the PDBX_REFERENCE_ENTITY_POLY_SEQ category. pdbx_reference_entity_poly_link.insert_code_1 The residue insertion code for the first of the two components making the non-standard linkage. pdbx_reference_entity_poly_link.insert_code_2 The residue insertion code for the second of the two components making the non-standard linkage. sing doub trip quad arom poly delo pi The bond order target for the non-standard linkage. pdbx_reference_entity_poly_link.component_id The entity component identifier entity containing the linkage. pdbx_reference_entity_poly_link.link_id The value of attribute link_id in category pdbx_reference_entity_poly_link uniquely identifies a linkage within a polymer entity. pdbx_reference_entity_poly_link.prd_id The value of attribute prd_id in category pdbx_reference_entity_poly_link is a reference attribute prd_id in category pdbx_reference_entity_list in the PDBX_REFERENCE_ENTITY_POLY category. pdbx_reference_entity_poly_link.ref_entity_id The reference entity id of the polymer entity containing the linkage. This data item is a pointer to attribute ref_entity_id in category pdbx_reference_entity_poly in the PDBX_REFERENCE_ENTITY_POLY category. 0 pdbx_reference_entity_poly_seq Data items in the PDBX_REFERENCE_ENTITY_POLY_SEQ category specify the sequence of monomers in a polymer. Example: 1 Actinomycin <PDBx:pdbx_reference_entity_poly_seqCategory> <PDBx:pdbx_reference_entity_poly_seq hetero="N" mon_id="THR" num="1" prd_id="PRD_000001" ref_entity_id="1"> <PDBx:observed>Y</PDBx:observed> <PDBx:parent_mon_id>THR</PDBx:parent_mon_id> </PDBx:pdbx_reference_entity_poly_seq> <PDBx:pdbx_reference_entity_poly_seq hetero="N" mon_id="DVA" num="2" prd_id="PRD_000001" ref_entity_id="1"> <PDBx:observed>Y</PDBx:observed> <PDBx:parent_mon_id>VAL</PDBx:parent_mon_id> </PDBx:pdbx_reference_entity_poly_seq> <PDBx:pdbx_reference_entity_poly_seq hetero="N" mon_id="PRO" num="3" prd_id="PRD_000001" ref_entity_id="1"> <PDBx:observed>Y</PDBx:observed> <PDBx:parent_mon_id>PRO</PDBx:parent_mon_id> </PDBx:pdbx_reference_entity_poly_seq> <PDBx:pdbx_reference_entity_poly_seq hetero="N" mon_id="SAR" num="4" prd_id="PRD_000001" ref_entity_id="1"> <PDBx:observed>Y</PDBx:observed> <PDBx:parent_mon_id>GLY</PDBx:parent_mon_id> </PDBx:pdbx_reference_entity_poly_seq> <PDBx:pdbx_reference_entity_poly_seq hetero="N" mon_id="MVA" num="5" prd_id="PRD_000001" ref_entity_id="1"> <PDBx:observed>Y</PDBx:observed> <PDBx:parent_mon_id>VAL</PDBx:parent_mon_id> </PDBx:pdbx_reference_entity_poly_seq> <PDBx:pdbx_reference_entity_poly_seq hetero="N" mon_id="PXZ" num="6" prd_id="PRD_000001" ref_entity_id="1"> <PDBx:observed>Y</PDBx:observed> <PDBx:parent_mon_id xsi:nil="true" /> </PDBx:pdbx_reference_entity_poly_seq> <PDBx:pdbx_reference_entity_poly_seq hetero="N" mon_id="THR" num="7" prd_id="PRD_000001" ref_entity_id="1"> <PDBx:observed>Y</PDBx:observed> <PDBx:parent_mon_id>THR</PDBx:parent_mon_id> </PDBx:pdbx_reference_entity_poly_seq> <PDBx:pdbx_reference_entity_poly_seq hetero="N" mon_id="DVA" num="8" prd_id="PRD_000001" ref_entity_id="1"> <PDBx:observed>Y</PDBx:observed> <PDBx:parent_mon_id>VAL</PDBx:parent_mon_id> </PDBx:pdbx_reference_entity_poly_seq> <PDBx:pdbx_reference_entity_poly_seq hetero="N" mon_id="PRO" num="9" prd_id="PRD_000001" ref_entity_id="1"> <PDBx:observed>Y</PDBx:observed> <PDBx:parent_mon_id>PRO</PDBx:parent_mon_id> </PDBx:pdbx_reference_entity_poly_seq> <PDBx:pdbx_reference_entity_poly_seq hetero="N" mon_id="SAR" num="10" prd_id="PRD_000001" ref_entity_id="1"> <PDBx:observed>Y</PDBx:observed> <PDBx:parent_mon_id>GLY</PDBx:parent_mon_id> </PDBx:pdbx_reference_entity_poly_seq> <PDBx:pdbx_reference_entity_poly_seq hetero="N" mon_id="MVA" num="11" prd_id="PRD_000001" ref_entity_id="1"> <PDBx:observed>Y</PDBx:observed> <PDBx:parent_mon_id>VAL</PDBx:parent_mon_id> </PDBx:pdbx_reference_entity_poly_seq> </PDBx:pdbx_reference_entity_poly_seqCategory> 0 1 0 1 1 1 1 1 1 pdbx_reference_entity_poly_seqCategory This property indicates that datablock has a category holder pdbx_reference_entity_poly_seqCategory. pdbx_reference_entity_poly_seqCategory This property indicates that pdbx_reference_entity_poly_seqCategory. has a category pdbx_reference_entity_poly_seq. pdbx_reference_entity_poly_seqItem Abstract datatype property for pdbx_reference_entity_poly_seq items. reference_to_pdbx_reference_entity_poly_seq cross-reference to pdbx_reference_entity_poly_seq. referenced_by_pdbx_reference_entity_poly_seq cross-reference from pdbx_reference_entity_poly_seq. Y N A flag to indicate that this monomer is observed in the instance example. Y pdbx_reference_entity_poly_seq.parent_mon_id This data item is the chemical component identifier for the parent component corresponding to this monomer. Y N A flag to indicate that sequence heterogeneity at this monomer position. N pdbx_reference_entity_poly_seq.mon_id This data item is the chemical component identifier of monomer. pdbx_reference_entity_poly_seq.num The value of attribute num in category pdbx_reference_entity_poly_seq must uniquely and sequentially identify a record in the PDBX_REFERENCE_ENTITY_POLY_SEQ list. This value is conforms to author numbering conventions and does not map directly to the numbering conventions used for attribute num in category entity_poly_seq. pdbx_reference_entity_poly_seq.prd_id The value of attribute prd_id in category pdbx_reference_entity_poly_seq is a reference attribute prd_id in category pdbx_reference_entity_poly in the PDBX_REFERENCE_ENTITY_POLY category. pdbx_reference_entity_poly_seq.ref_entity_id The value of attribute ref_entity_id in category pdbx_reference_entity_poly_seq is a reference to attribute ref_entity_id in category pdbx_reference_entity_poly in PDBX_REFERENCE_ENTITY_POLY category. 0 pdbx_reference_entity_sequence Additional features associated with the reference entity. Example 1 - Actinomycin <PDBx:pdbx_reference_entity_sequenceCategory> <PDBx:pdbx_reference_entity_sequence prd_id="PRD_000001" ref_entity_id="1"> <PDBx:NRP_flag>Y</PDBx:NRP_flag> <PDBx:one_letter_codes>TVPGVXTVPGV</PDBx:one_letter_codes> <PDBx:type>peptide-like</PDBx:type> </PDBx:pdbx_reference_entity_sequence> <PDBx:pdbx_reference_entity_sequence prd_id="PRD_000006" ref_entity_id="2"> <PDBx:NRP_flag>Y</PDBx:NRP_flag> <PDBx:one_letter_codes>TVPGVXTVPGV</PDBx:one_letter_codes> <PDBx:type>peptide-like</PDBx:type> </PDBx:pdbx_reference_entity_sequence> <PDBx:pdbx_reference_entity_sequence prd_id="PRD_000007" ref_entity_id="3"> <PDBx:NRP_flag>Y</PDBx:NRP_flag> <PDBx:one_letter_codes>TVPGVXTVPGV</PDBx:one_letter_codes> <PDBx:type>peptide-like</PDBx:type> </PDBx:pdbx_reference_entity_sequence> <PDBx:pdbx_reference_entity_sequence prd_id="PRD_000009" ref_entity_id="4"> <PDBx:NRP_flag>Y</PDBx:NRP_flag> <PDBx:one_letter_codes>TVPGVXTVPGV</PDBx:one_letter_codes> <PDBx:type>peptide-like</PDBx:type> </PDBx:pdbx_reference_entity_sequence> <PDBx:pdbx_reference_entity_sequence prd_id="PRD_000010" ref_entity_id="5"> <PDBx:NRP_flag>Y</PDBx:NRP_flag> <PDBx:one_letter_codes>TVPGVXTVPGV</PDBx:one_letter_codes> <PDBx:type>peptide-like</PDBx:type> </PDBx:pdbx_reference_entity_sequence> <PDBx:pdbx_reference_entity_sequence prd_id="PRD_000011" ref_entity_id="6"> <PDBx:NRP_flag>Y</PDBx:NRP_flag> <PDBx:one_letter_codes>TVPGVXTVPGV</PDBx:one_letter_codes> <PDBx:type>peptide-like</PDBx:type> </PDBx:pdbx_reference_entity_sequence> </PDBx:pdbx_reference_entity_sequenceCategory> 1 1 0 1 1 1 1 1 pdbx_reference_entity_sequenceCategory This property indicates that datablock has a category holder pdbx_reference_entity_sequenceCategory. pdbx_reference_entity_sequenceCategory This property indicates that pdbx_reference_entity_sequenceCategory. has a category pdbx_reference_entity_sequence. pdbx_reference_entity_sequenceItem Abstract datatype property for pdbx_reference_entity_sequence items. reference_to_pdbx_reference_entity_sequence cross-reference to pdbx_reference_entity_sequence. referenced_by_pdbx_reference_entity_sequence cross-reference from pdbx_reference_entity_sequence. Y N A flag to indicate a non-ribosomal entity. Y pdbx_reference_entity_sequence.one_letter_codes The one-letter-code sequence for this entity. Non-standard monomers are represented as 'X'. peptide-like saccharide The monomer type for the sequence. peptide-like saccharide pdbx_reference_entity_sequence.prd_id The value of attribute prd_id in category pdbx_reference_entity_sequence is a reference attribute prd_id in category pdbx_reference_entity_list in the PDBX_REFERENCE_ENTITY_LIST category. pdbx_reference_entity_sequence.ref_entity_id The value of attribute ref_entity_id in category pdbx_reference_entity_sequence is a reference to attribute ref_entity_id in category pdbx_reference_entity_list in PDBX_REFERENCE_ENTITY_LIST category. 0 pdbx_reference_entity_src_nat Data items in the PDBX_REFERENCE_ENTITY_SRC_NAT category record details of the source from which the entity was obtained. Example 1 - Actinomycin <PDBx:pdbx_reference_entity_src_natCategory> <PDBx:pdbx_reference_entity_src_nat ordinal="1" prd_id="PRD_000001" ref_entity_id="1"> <PDBx:db_code>C06770</PDBx:db_code> <PDBx:db_name>KEGG</PDBx:db_name> <PDBx:organism_scientific>Streptomyces parvulus</PDBx:organism_scientific> <PDBx:source>KEGG</PDBx:source> <PDBx:taxid>146923</PDBx:taxid> </PDBx:pdbx_reference_entity_src_nat> <PDBx:pdbx_reference_entity_src_nat ordinal="2" prd_id="PRD_000001" ref_entity_id="1"> <PDBx:db_code>NOR00228</PDBx:db_code> <PDBx:db_name>Norine</PDBx:db_name> <PDBx:organism_scientific>Streptomyces anulatus</PDBx:organism_scientific> <PDBx:source>Norine</PDBx:source> <PDBx:taxid>1892</PDBx:taxid> </PDBx:pdbx_reference_entity_src_nat> <PDBx:pdbx_reference_entity_src_nat ordinal="3" prd_id="PRD_000001" ref_entity_id="1"> <PDBx:db_code>NOR00228</PDBx:db_code> <PDBx:db_name>Norine</PDBx:db_name> <PDBx:organism_scientific>Streptomyces antibioticus</PDBx:organism_scientific> <PDBx:source>Norine</PDBx:source> <PDBx:taxid>1890</PDBx:taxid> </PDBx:pdbx_reference_entity_src_nat> <PDBx:pdbx_reference_entity_src_nat ordinal="4" prd_id="PRD_000001" ref_entity_id="1"> <PDBx:db_code>NOR00228</PDBx:db_code> <PDBx:db_name>Norine</PDBx:db_name> <PDBx:organism_scientific>Streptomyces parvulus</PDBx:organism_scientific> <PDBx:source>Norine</PDBx:source> <PDBx:taxid>146923</PDBx:taxid> </PDBx:pdbx_reference_entity_src_nat> <PDBx:pdbx_reference_entity_src_nat ordinal="5" prd_id="PRD_000002" ref_entity_id="2"> <PDBx:db_code>NOR00228</PDBx:db_code> <PDBx:db_name>Norine</PDBx:db_name> <PDBx:organism_scientific>Streptomyces chrysomallus</PDBx:organism_scientific> <PDBx:source>Norine</PDBx:source> <PDBx:taxid>1892</PDBx:taxid> </PDBx:pdbx_reference_entity_src_nat> <PDBx:pdbx_reference_entity_src_nat ordinal="6" prd_id="PRD_000003" ref_entity_id="3"> <PDBx:db_code>NOR00233</PDBx:db_code> <PDBx:db_name>Norine</PDBx:db_name> <PDBx:organism_scientific>Streptomyces chrysomallus</PDBx:organism_scientific> <PDBx:source>Norine</PDBx:source> <PDBx:taxid>1892</PDBx:taxid> </PDBx:pdbx_reference_entity_src_nat> <PDBx:pdbx_reference_entity_src_nat ordinal="7" prd_id="PRD_000003" ref_entity_id="3"> <PDBx:db_code>NOR00233</PDBx:db_code> <PDBx:db_name>Norine</PDBx:db_name> <PDBx:organism_scientific>Streptomyces sp.</PDBx:organism_scientific> <PDBx:source>Norine</PDBx:source> <PDBx:taxid>1931</PDBx:taxid> </PDBx:pdbx_reference_entity_src_nat> </PDBx:pdbx_reference_entity_src_natCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 pdbx_reference_entity_src_natCategory This property indicates that datablock has a category holder pdbx_reference_entity_src_natCategory. pdbx_reference_entity_src_natCategory This property indicates that pdbx_reference_entity_src_natCategory. has a category pdbx_reference_entity_src_nat. pdbx_reference_entity_src_natItem Abstract datatype property for pdbx_reference_entity_src_nat items. reference_to_pdbx_reference_entity_src_nat cross-reference to pdbx_reference_entity_src_nat. referenced_by_pdbx_reference_entity_src_nat cross-reference from pdbx_reference_entity_src_nat. pdbx_reference_entity_src_nat.atcc The Americal Tissue Culture Collection code for organism from which the entity was isolated. pdbx_reference_entity_src_nat.db_code The database code for this source information pdbx_reference_entity_src_nat.db_name The database name for this source information pdbx_reference_entity_src_nat.organism_scientific The scientific name of the organism from which the entity was isolated. Mus musculus pdbx_reference_entity_src_nat.source The data source for this information. pdbx_reference_entity_src_nat.source_id A identifier within the data source for this information. pdbx_reference_entity_src_nat.strain The strain of the organism from which the entity was isolated. DH5a BMH 71-18 pdbx_reference_entity_src_nat.taxid The NCBI TaxId of the organism from which the entity was isolated. pdbx_reference_entity_src_nat.ordinal The value of attribute ordinal in category pdbx_reference_entity_src_nat distinguishes source details for this entity. pdbx_reference_entity_src_nat.prd_id The value of attribute prd_id in category pdbx_reference_entity_src_nat is a reference attribute prd_id in category pdbx_reference_entity_list in the PDBX_REFERENCE_ENTITY_LIST category. pdbx_reference_entity_src_nat.ref_entity_id The value of attribute ref_entity_id in category pdbx_reference_entity_src_nat is a reference to attribute ref_entity_id in category pdbx_reference_entity_list in PDBX_REFERENCE_ENTITY_LIST category. 0 pdbx_reference_entity_subcomponents Data items in the PDBX_REFERENCE_ENTITY_SUBCOMPONENTS category records subcomponent sequence from which this entity could be built. Example: 1 0G6 <PDBx:pdbx_reference_entity_subcomponentsCategory> <PDBx:pdbx_reference_entity_subcomponents prd_id="PRD_000001" seq="DPN PRO ARG 0QE"> <PDBx:chem_comp_id>0G6</PDBx:chem_comp_id> </PDBx:pdbx_reference_entity_subcomponents> </PDBx:pdbx_reference_entity_subcomponentsCategory> 0 1 1 1 pdbx_reference_entity_subcomponentsCategory This property indicates that datablock has a category holder pdbx_reference_entity_subcomponentsCategory. pdbx_reference_entity_subcomponentsCategory This property indicates that pdbx_reference_entity_subcomponentsCategory. has a category pdbx_reference_entity_subcomponents. pdbx_reference_entity_subcomponentsItem Abstract datatype property for pdbx_reference_entity_subcomponents items. reference_to_pdbx_reference_entity_subcomponents cross-reference to pdbx_reference_entity_subcomponents. referenced_by_pdbx_reference_entity_subcomponents cross-reference from pdbx_reference_entity_subcomponents. pdbx_reference_entity_subcomponents.chem_comp_id For entities represented as single molecules, the identifier corresponding to the chemical definition for the molecule. 0Z3 CD9 pdbx_reference_entity_subcomponents.prd_id The value of attribute prd_id in category pdbx_reference_entity_subcomponents is a reference attribute prd_id in category pdbx_reference_molecule in the PDBX_REFERENCE_MOLECULE category. pdbx_reference_entity_subcomponents.seq The subcomponent sequence for the entity. ACE DLY GLY DAL DCY DAS DTY DPR DGL DTR DGN DTR DLE DCY DAL DAL NH2 0 pdbx_reference_linked_entity Data items in the pdbx_reference_linked_entity category describe common observed interaction patterns within linked entities. Example 1 - <PDBx:pdbx_reference_linked_entityCategory> <PDBx:pdbx_reference_linked_entity id="0"> <PDBx:class>N-linked-glycan</PDBx:class> <PDBx:link_from_entity_type>polysaccharide</PDBx:link_from_entity_type> <PDBx:link_to_comp_id>ASN</PDBx:link_to_comp_id> <PDBx:link_to_entity_type>polypeptide</PDBx:link_to_entity_type> <PDBx:name>basic</PDBx:name> <PDBx:taxonomy_class xsi:nil="true" /> <PDBx:taxonomy_id xsi:nil="true" /> </PDBx:pdbx_reference_linked_entity> <PDBx:pdbx_reference_linked_entity id="1"> <PDBx:class>N-linked-glycan</PDBx:class> <PDBx:link_from_entity_type>polysaccharide</PDBx:link_from_entity_type> <PDBx:link_to_comp_id>ASN</PDBx:link_to_comp_id> <PDBx:link_to_entity_type>polypeptide</PDBx:link_to_entity_type> <PDBx:name>high-mannose simple</PDBx:name> <PDBx:taxonomy_class xsi:nil="true" /> <PDBx:taxonomy_id xsi:nil="true" /> </PDBx:pdbx_reference_linked_entity> <PDBx:pdbx_reference_linked_entity id="2"> <PDBx:class>N-linked-glycan</PDBx:class> <PDBx:link_from_entity_type>polysaccharide</PDBx:link_from_entity_type> <PDBx:link_to_comp_id>ASN</PDBx:link_to_comp_id> <PDBx:link_to_entity_type>polypeptide</PDBx:link_to_entity_type> <PDBx:name>high-mannose</PDBx:name> <PDBx:taxonomy_class xsi:nil="true" /> <PDBx:taxonomy_id xsi:nil="true" /> </PDBx:pdbx_reference_linked_entity> <PDBx:pdbx_reference_linked_entity id="3"> <PDBx:class>N-linked-glycan</PDBx:class> <PDBx:link_from_entity_type>polysaccharide</PDBx:link_from_entity_type> <PDBx:link_to_comp_id>ASN</PDBx:link_to_comp_id> <PDBx:link_to_entity_type>polypeptide</PDBx:link_to_entity_type> <PDBx:name>hybrid simple</PDBx:name> <PDBx:taxonomy_class xsi:nil="true" /> <PDBx:taxonomy_id xsi:nil="true" /> </PDBx:pdbx_reference_linked_entity> <PDBx:pdbx_reference_linked_entity id="4"> <PDBx:class>N-linked-glycan</PDBx:class> <PDBx:link_from_entity_type>polysaccharide</PDBx:link_from_entity_type> <PDBx:link_to_comp_id>ASN</PDBx:link_to_comp_id> <PDBx:link_to_entity_type>polypeptide</PDBx:link_to_entity_type> <PDBx:name>hybrid</PDBx:name> <PDBx:taxonomy_class xsi:nil="true" /> <PDBx:taxonomy_id xsi:nil="true" /> </PDBx:pdbx_reference_linked_entity> <PDBx:pdbx_reference_linked_entity id="5"> <PDBx:class>N-linked-glycan</PDBx:class> <PDBx:link_from_entity_type>polysaccharide</PDBx:link_from_entity_type> <PDBx:link_to_comp_id>ASN</PDBx:link_to_comp_id> <PDBx:link_to_entity_type>polypeptide</PDBx:link_to_entity_type> <PDBx:name>complex</PDBx:name> <PDBx:taxonomy_class>Mammalia</PDBx:taxonomy_class> <PDBx:taxonomy_id>40674</PDBx:taxonomy_id> </PDBx:pdbx_reference_linked_entity> </PDBx:pdbx_reference_linked_entityCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 pdbx_reference_linked_entityCategory This property indicates that datablock has a category holder pdbx_reference_linked_entityCategory. pdbx_reference_linked_entityCategory This property indicates that pdbx_reference_linked_entityCategory. has a category pdbx_reference_linked_entity. pdbx_reference_linked_entityItem Abstract datatype property for pdbx_reference_linked_entity items. reference_to_pdbx_reference_linked_entity cross-reference to pdbx_reference_linked_entity. referenced_by_pdbx_reference_linked_entity cross-reference from pdbx_reference_linked_entity. pdbx_reference_linked_entity.class Broadly classifies of this linked entity example. polypeptide(D) polypeptide(L) polydeoxyribonucleotide polyribonucleotide polysaccharide(D) polysaccharide(L) polydeoxyribonucleotide/polyribonucleotide hybrid cyclic-pseudo-peptide other The polymer linking type of the second partner entity in example linkage. pdbx_reference_linked_entity.link_to_comp_id The component identifer for the component in the first partner of the example linkage. polypeptide polydeoxyribonucleotide polyribonucleotide polysaccharide lipid General-Glycoside other The polymer linking type of the first partner entity in example linkage. pdbx_reference_linked_entity.name The name of the linked entity example. high mannose basic hybrid hybrid simple pdbx_reference_linked_entity.taxonomy_class The NCBI taxonomy classification of the organism for this linked entity example. Archaea Bacteria Eukaryota Embryophyta Fungi Metazoa Vertebrata Mammalia Rodentia Primates pdbx_reference_linked_entity.taxonomy_id The NCBI taxonomy identifier of the organism for the linked entity example. pdbx_reference_linked_entity.id The value of attribute id in category pdbx_reference_linked_entity uniquely identifies examples in the list of observed linking patterns. 0 pdbx_reference_linked_entity_comp_link Data items in the pdbx_reference_linked_entity_comp_link category enumerate inter-entity linkages between the components of common observed interaction patterns described in the pdbx_reference_linked_entity category. Example 1 - <PDBx:pdbx_reference_linked_entity_comp_linkCategory> <PDBx:pdbx_reference_linked_entity_comp_link link_id="1" linked_entity_id="0"> <PDBx:atom_id_1>O4</PDBx:atom_id_1> <PDBx:atom_id_2>C1</PDBx:atom_id_2> <PDBx:atom_stereo_config_1>N</PDBx:atom_stereo_config_1> <PDBx:atom_stereo_config_2>R</PDBx:atom_stereo_config_2> <PDBx:comp_id_1>NAG</PDBx:comp_id_1> <PDBx:comp_id_2>NAG</PDBx:comp_id_2> <PDBx:details>beta 1--&gt;4</PDBx:details> <PDBx:leaving_atom_id_1 xsi:nil="true" /> <PDBx:leaving_atom_id_2>O1</PDBx:leaving_atom_id_2> <PDBx:list_id_1>1</PDBx:list_id_1> <PDBx:list_id_2>2</PDBx:list_id_2> <PDBx:value_order>sing</PDBx:value_order> </PDBx:pdbx_reference_linked_entity_comp_link> <PDBx:pdbx_reference_linked_entity_comp_link link_id="2" linked_entity_id="0"> <PDBx:atom_id_1>O4</PDBx:atom_id_1> <PDBx:atom_id_2>C1</PDBx:atom_id_2> <PDBx:atom_stereo_config_1>N</PDBx:atom_stereo_config_1> <PDBx:atom_stereo_config_2>S</PDBx:atom_stereo_config_2> <PDBx:comp_id_1>NAG</PDBx:comp_id_1> <PDBx:comp_id_2>MAN</PDBx:comp_id_2> <PDBx:details>beta 1--&gt;4</PDBx:details> <PDBx:leaving_atom_id_1 xsi:nil="true" /> <PDBx:leaving_atom_id_2>O1</PDBx:leaving_atom_id_2> <PDBx:list_id_1>2</PDBx:list_id_1> <PDBx:list_id_2>3</PDBx:list_id_2> <PDBx:value_order>sing</PDBx:value_order> </PDBx:pdbx_reference_linked_entity_comp_link> <PDBx:pdbx_reference_linked_entity_comp_link link_id="3" linked_entity_id="0"> <PDBx:atom_id_1>O3</PDBx:atom_id_1> <PDBx:atom_id_2>C1</PDBx:atom_id_2> <PDBx:atom_stereo_config_1>N</PDBx:atom_stereo_config_1> <PDBx:atom_stereo_config_2>S</PDBx:atom_stereo_config_2> <PDBx:comp_id_1>MAN</PDBx:comp_id_1> <PDBx:comp_id_2>MAN</PDBx:comp_id_2> <PDBx:details>alpha 1--&gt;3</PDBx:details> <PDBx:leaving_atom_id_1 xsi:nil="true" /> <PDBx:leaving_atom_id_2>O1</PDBx:leaving_atom_id_2> <PDBx:list_id_1>3</PDBx:list_id_1> <PDBx:list_id_2>4</PDBx:list_id_2> <PDBx:value_order>sing</PDBx:value_order> </PDBx:pdbx_reference_linked_entity_comp_link> <PDBx:pdbx_reference_linked_entity_comp_link link_id="4" linked_entity_id="0"> <PDBx:atom_id_1>O6</PDBx:atom_id_1> <PDBx:atom_id_2>C1</PDBx:atom_id_2> <PDBx:atom_stereo_config_1>N</PDBx:atom_stereo_config_1> <PDBx:atom_stereo_config_2>S</PDBx:atom_stereo_config_2> <PDBx:comp_id_1>MAN</PDBx:comp_id_1> <PDBx:comp_id_2>MAN</PDBx:comp_id_2> <PDBx:details>alpha 1--&gt;6</PDBx:details> <PDBx:leaving_atom_id_1 xsi:nil="true" /> <PDBx:leaving_atom_id_2>O1</PDBx:leaving_atom_id_2> <PDBx:list_id_1>3</PDBx:list_id_1> <PDBx:list_id_2>5</PDBx:list_id_2> <PDBx:value_order>sing</PDBx:value_order> </PDBx:pdbx_reference_linked_entity_comp_link> </PDBx:pdbx_reference_linked_entity_comp_linkCategory> 1 1 1 1 0 1 0 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 1 1 1 pdbx_reference_linked_entity_comp_linkCategory This property indicates that datablock has a category holder pdbx_reference_linked_entity_comp_linkCategory. pdbx_reference_linked_entity_comp_linkCategory This property indicates that pdbx_reference_linked_entity_comp_linkCategory. has a category pdbx_reference_linked_entity_comp_link. pdbx_reference_linked_entity_comp_linkItem Abstract datatype property for pdbx_reference_linked_entity_comp_link items. reference_to_pdbx_reference_linked_entity_comp_link cross-reference to pdbx_reference_linked_entity_comp_link. referenced_by_pdbx_reference_linked_entity_comp_link cross-reference from pdbx_reference_linked_entity_comp_link. pdbx_reference_linked_entity_comp_link.atom_id_1 The atom identifier/name in the first of the two constituents containing the linkage. pdbx_reference_linked_entity_comp_link.atom_id_2 The atom identifier/name in the second of the two constituents containing the linkage. R S N The chiral configuration of the first atom making the linkage. R S N The chiral configuration of the second atom making the linkage. pdbx_reference_linked_entity_comp_link.comp_id_1 The component identifier in the first of the two constituents containing the linkage. pdbx_reference_linked_entity_comp_link.comp_id_2 The component identifier in the second of the two constituents containing the linkage. pdbx_reference_linked_entity_comp_link.details A description of special aspects of a linkage between these constituents in this linked entity. pdbx_reference_linked_entity_comp_link.leaving_atom_id_1 The leaving atom identifier/name bonded to the first atom making the linkage. pdbx_reference_linked_entity_comp_link.leaving_atom_id_2 The leaving atom identifier/name bonded to the second atom making the linkage. pdbx_reference_linked_entity_comp_link.list_id_1 The value of attribute list_id_1 in category pdbx_reference_linked_entity_comp_link is a reference attribute list_id in category pdbx_reference_linked_entity_comp_list in the pdbx_reference_linked_entity_comp_list category. pdbx_reference_linked_entity_comp_link.list_id_2 The value of attribute list_id_2 in category pdbx_reference_linked_entity_comp_link is a reference attribute list_id in category pdbx_reference_linked_entity_comp_list in the pdbx_reference_linked_entity_comp_list category. sing doub trip quad arom poly delo pi The bond order target for the chemical linkage. pdbx_reference_linked_entity_comp_link.link_id The value of attribute link_id in category pdbx_reference_linked_entity_comp_link uniquely identifies linkages within the linked entity. pdbx_reference_linked_entity_comp_link.linked_entity_id The value of attribute linked_entity_id in category pdbx_reference_linked_entity_comp_link is a reference attribute linked_entity_id in category pdbx_reference_linked_entity_comp_list in the pdbx_reference_linked_entity_comp_list category. 0 pdbx_reference_linked_entity_comp_list Data items in the pdbx_reference_linked_entity_comp_list category lists the constituents of common observed interaction patterns described in the pdbx_reference_linked_entity category. Example 1 - <PDBx:pdbx_reference_linked_entity_comp_listCategory> <PDBx:pdbx_reference_linked_entity_comp_list linked_entity_id="0" list_id="1"> <PDBx:comp_id>NAG</PDBx:comp_id> <PDBx:name>N-acetyl glucosamine</PDBx:name> </PDBx:pdbx_reference_linked_entity_comp_list> <PDBx:pdbx_reference_linked_entity_comp_list linked_entity_id="0" list_id="2"> <PDBx:comp_id>NAG</PDBx:comp_id> <PDBx:name>N-acetyl glucosamine</PDBx:name> </PDBx:pdbx_reference_linked_entity_comp_list> <PDBx:pdbx_reference_linked_entity_comp_list linked_entity_id="0" list_id="3"> <PDBx:comp_id>MAN</PDBx:comp_id> <PDBx:name>Mannose</PDBx:name> </PDBx:pdbx_reference_linked_entity_comp_list> <PDBx:pdbx_reference_linked_entity_comp_list linked_entity_id="0" list_id="4"> <PDBx:comp_id>MAN</PDBx:comp_id> <PDBx:name>Mannose</PDBx:name> </PDBx:pdbx_reference_linked_entity_comp_list> <PDBx:pdbx_reference_linked_entity_comp_list linked_entity_id="0" list_id="5"> <PDBx:comp_id>MAN</PDBx:comp_id> <PDBx:name>Mannose</PDBx:name> </PDBx:pdbx_reference_linked_entity_comp_list> </PDBx:pdbx_reference_linked_entity_comp_listCategory> 0 1 0 1 1 1 pdbx_reference_linked_entity_comp_listCategory This property indicates that datablock has a category holder pdbx_reference_linked_entity_comp_listCategory. pdbx_reference_linked_entity_comp_listCategory This property indicates that pdbx_reference_linked_entity_comp_listCategory. has a category pdbx_reference_linked_entity_comp_list. pdbx_reference_linked_entity_comp_listItem Abstract datatype property for pdbx_reference_linked_entity_comp_list items. reference_to_pdbx_reference_linked_entity_comp_list cross-reference to pdbx_reference_linked_entity_comp_list. referenced_by_pdbx_reference_linked_entity_comp_list cross-reference from pdbx_reference_linked_entity_comp_list. pdbx_reference_linked_entity_comp_list.comp_id The component identifer for the constituent within the linked entity.. pdbx_reference_linked_entity_comp_list.name The name of the constituent withing the linked entity. protein-Asparagine N-acetyl glucosamine pdbx_reference_linked_entity_comp_list.linked_entity_id This data item is a pointer to attribute id in category pdbx_reference_linked_entity in the pdbx_reference_linked_entity category. pdbx_reference_linked_entity_comp_list.list_id This data item uniquely identifies a constituent of with the linked entity. 0 pdbx_reference_linked_entity_link Data items in the pdbx_reference_linked_entity_link category enumerate linkages between the entities in common observed interaction patterns described in the pdbx_reference_linked_entity category. Example 1 - <PDBx:pdbx_reference_linked_entity_linkCategory> <PDBx:pdbx_reference_linked_entity_link link_id="1" linked_entity_id="0"> <PDBx:from_atom_id>C1</PDBx:from_atom_id> <PDBx:from_atom_stereo_config>R</PDBx:from_atom_stereo_config> <PDBx:from_comp_id>NAG</PDBx:from_comp_id> <PDBx:from_leaving_atom_id>O1</PDBx:from_leaving_atom_id> <PDBx:from_list_id>1</PDBx:from_list_id> <PDBx:to_atom_id>ND2</PDBx:to_atom_id> <PDBx:to_comp_id>ASN</PDBx:to_comp_id> <PDBx:value_order>sing</PDBx:value_order> </PDBx:pdbx_reference_linked_entity_link> <PDBx:pdbx_reference_linked_entity_link link_id="1" linked_entity_id="1"> <PDBx:from_atom_id>C1</PDBx:from_atom_id> <PDBx:from_atom_stereo_config>R</PDBx:from_atom_stereo_config> <PDBx:from_comp_id>NAG</PDBx:from_comp_id> <PDBx:from_leaving_atom_id>O1</PDBx:from_leaving_atom_id> <PDBx:from_list_id>1</PDBx:from_list_id> <PDBx:to_atom_id>ND2</PDBx:to_atom_id> <PDBx:to_comp_id>ASN</PDBx:to_comp_id> <PDBx:value_order>sing</PDBx:value_order> </PDBx:pdbx_reference_linked_entity_link> <PDBx:pdbx_reference_linked_entity_link link_id="1" linked_entity_id="2"> <PDBx:from_atom_id>C1</PDBx:from_atom_id> <PDBx:from_atom_stereo_config>R</PDBx:from_atom_stereo_config> <PDBx:from_comp_id>NAG</PDBx:from_comp_id> <PDBx:from_leaving_atom_id>O1</PDBx:from_leaving_atom_id> <PDBx:from_list_id>1</PDBx:from_list_id> <PDBx:to_atom_id>ND2</PDBx:to_atom_id> <PDBx:to_comp_id>ASN</PDBx:to_comp_id> <PDBx:value_order>sing</PDBx:value_order> </PDBx:pdbx_reference_linked_entity_link> <PDBx:pdbx_reference_linked_entity_link link_id="1" linked_entity_id="3"> <PDBx:from_atom_id>C1</PDBx:from_atom_id> <PDBx:from_atom_stereo_config>R</PDBx:from_atom_stereo_config> <PDBx:from_comp_id>NAG</PDBx:from_comp_id> <PDBx:from_leaving_atom_id>O1</PDBx:from_leaving_atom_id> <PDBx:from_list_id>1</PDBx:from_list_id> <PDBx:to_atom_id>ND2</PDBx:to_atom_id> <PDBx:to_comp_id>ASN</PDBx:to_comp_id> <PDBx:value_order>sing</PDBx:value_order> </PDBx:pdbx_reference_linked_entity_link> <PDBx:pdbx_reference_linked_entity_link link_id="1" linked_entity_id="4"> <PDBx:from_atom_id>C1</PDBx:from_atom_id> <PDBx:from_atom_stereo_config>R</PDBx:from_atom_stereo_config> <PDBx:from_comp_id>NAG</PDBx:from_comp_id> <PDBx:from_leaving_atom_id>O1</PDBx:from_leaving_atom_id> <PDBx:from_list_id>1</PDBx:from_list_id> <PDBx:to_atom_id>ND2</PDBx:to_atom_id> <PDBx:to_comp_id>ASN</PDBx:to_comp_id> <PDBx:value_order>sing</PDBx:value_order> </PDBx:pdbx_reference_linked_entity_link> <PDBx:pdbx_reference_linked_entity_link link_id="1" linked_entity_id="5"> <PDBx:from_atom_id>C1</PDBx:from_atom_id> <PDBx:from_atom_stereo_config>R</PDBx:from_atom_stereo_config> <PDBx:from_comp_id>NAG</PDBx:from_comp_id> <PDBx:from_leaving_atom_id>O1</PDBx:from_leaving_atom_id> <PDBx:from_list_id>1</PDBx:from_list_id> <PDBx:to_atom_id>ND2</PDBx:to_atom_id> <PDBx:to_comp_id>ASN</PDBx:to_comp_id> <PDBx:value_order>sing</PDBx:value_order> </PDBx:pdbx_reference_linked_entity_link> </PDBx:pdbx_reference_linked_entity_linkCategory> 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 pdbx_reference_linked_entity_linkCategory This property indicates that datablock has a category holder pdbx_reference_linked_entity_linkCategory. pdbx_reference_linked_entity_linkCategory This property indicates that pdbx_reference_linked_entity_linkCategory. has a category pdbx_reference_linked_entity_link. pdbx_reference_linked_entity_linkItem Abstract datatype property for pdbx_reference_linked_entity_link items. reference_to_pdbx_reference_linked_entity_link cross-reference to pdbx_reference_linked_entity_link. referenced_by_pdbx_reference_linked_entity_link cross-reference from pdbx_reference_linked_entity_link. pdbx_reference_linked_entity_link.details A description of special aspects of a linkage between these constituents in this linked entity. pdbx_reference_linked_entity_link.from_atom_id The atom identifier/name in the second of the two constituents containing the linkage. R S N The chiral configuration of the second atom making the linkage. pdbx_reference_linked_entity_link.from_comp_id The component identifier in the second of the two constituents containing the linkage. pdbx_reference_linked_entity_link.from_leaving_atom_id The leaving atom identifier/name bonded to the second atom making the linkage. pdbx_reference_linked_entity_link.from_list_id The value of attribute from_list_id in category pdbx_reference_linked_entity_link is a reference attribute list_id in category pdbx_reference_linked_entity_comp_list in the pdbx_reference_linked_entity_comp_list category. pdbx_reference_linked_entity_link.to_atom_id The atom identifier/name in the first of the two constituents containing the linkage. pdbx_reference_linked_entity_link.to_comp_id The component identifier in the first of the two constituents containing the linkage. sing doub trip quad arom poly delo pi The bond order target for the chemical linkage. pdbx_reference_linked_entity_link.link_id The value of attribute link_id in category pdbx_reference_linked_entity_link uniquely identifies linkages within the linked entity. pdbx_reference_linked_entity_link.linked_entity_id The value of attribute linked_entity_id in category pdbx_reference_linked_entity_link is a reference attribute linked_entity_id in category pdbx_reference_linked_entity_comp_list in the pdbx_reference_linked_entity_comp_list category. 0 pdbx_reference_molecule Data items in the PDBX_REFERENCE_MOLECULE category record reference information about small polymer molecules. Example: 1 Actinomycin <PDBx:pdbx_reference_moleculeCategory> <PDBx:pdbx_reference_molecule prd_id="PRD_000001"> <PDBx:class>polypeptide antibiotic</PDBx:class> <PDBx:formula>C62 H86 N12 O16</PDBx:formula> <PDBx:formula_weight>1255.5</PDBx:formula_weight> <PDBx:name>Actinomycin D</PDBx:name> <PDBx:type>Antitumor Antibiotic</PDBx:type> </PDBx:pdbx_reference_molecule> <PDBx:pdbx_reference_molecule prd_id="PRD_000002"> <PDBx:class>polypeptide antibiotic</PDBx:class> <PDBx:name>Actinomycin C</PDBx:name> <PDBx:type>Antitumor Antibiotic</PDBx:type> </PDBx:pdbx_reference_molecule> <PDBx:pdbx_reference_molecule prd_id="PRD_000003"> <PDBx:class>polypeptide antibiotic</PDBx:class> <PDBx:formula>C63 H88 N12 O16</PDBx:formula> <PDBx:formula_weight>1269.5</PDBx:formula_weight> <PDBx:name>Actinomycin C2</PDBx:name> <PDBx:type>Antitumor Antibiotic</PDBx:type> </PDBx:pdbx_reference_molecule> <PDBx:pdbx_reference_molecule prd_id="PRD_000004"> <PDBx:class>polypeptide antibiotic</PDBx:class> <PDBx:formula>C64 H90 N12 O16</PDBx:formula> <PDBx:formula_weight>1283.5</PDBx:formula_weight> <PDBx:name>Actinomycin C3</PDBx:name> <PDBx:type>Antitumor Antibiotic</PDBx:type> </PDBx:pdbx_reference_molecule> <PDBx:pdbx_reference_molecule prd_id="PRD_000005"> <PDBx:class>polypeptide antibiotic</PDBx:class> <PDBx:formula>C62 H86 N12 O17</PDBx:formula> <PDBx:formula_weight>1271.5</PDBx:formula_weight> <PDBx:name>Actinomycin X0 beta</PDBx:name> <PDBx:type>Antitumor Antibiotic</PDBx:type> </PDBx:pdbx_reference_molecule> <PDBx:pdbx_reference_molecule prd_id="PRD_000006"> <PDBx:class>polypeptide antibiotic</PDBx:class> <PDBx:formula>C62 H85 F N12 O16</PDBx:formula> <PDBx:formula_weight>1273.49</PDBx:formula_weight> <PDBx:name>8-Fluoro-Actinomycin D</PDBx:name> <PDBx:type>Antitumor Antibiotic</PDBx:type> </PDBx:pdbx_reference_molecule> <PDBx:pdbx_reference_molecule prd_id="PRD_000007"> <PDBx:class>polypeptide antibiotic</PDBx:class> <PDBx:formula>C62 H84 N12 O17</PDBx:formula> <PDBx:formula_weight>1269.4</PDBx:formula_weight> <PDBx:name>Actinomycin X2</PDBx:name> <PDBx:type>Antitumor Antibiotic</PDBx:type> </PDBx:pdbx_reference_molecule> <PDBx:pdbx_reference_molecule prd_id="PRD_000008"> <PDBx:class>polypeptide antibiotic</PDBx:class> <PDBx:formula>C62 H84 N12 O19</PDBx:formula> <PDBx:formula_weight>1301.5</PDBx:formula_weight> <PDBx:name>Actinomycin Z1</PDBx:name> <PDBx:type>Antitumor Antibiotic</PDBx:type> </PDBx:pdbx_reference_molecule> <PDBx:pdbx_reference_molecule prd_id="PRD_000009"> <PDBx:class>polypeptide antibiotic</PDBx:class> <PDBx:formula>C62 H83 Cl N12 O18</PDBx:formula> <PDBx:formula_weight>1319.845</PDBx:formula_weight> <PDBx:name>Actinomycin Z3</PDBx:name> <PDBx:type>Antitumor Antibiotic</PDBx:type> </PDBx:pdbx_reference_molecule> <PDBx:pdbx_reference_molecule prd_id="PRD_000010"> <PDBx:class>polypeptide antibiotic</PDBx:class> <PDBx:formula>C62 H87 N13 O16</PDBx:formula> <PDBx:formula_weight>1270.43</PDBx:formula_weight> <PDBx:name>7-AminoActinomycin</PDBx:name> <PDBx:type>Antitumor Antibiotic</PDBx:type> </PDBx:pdbx_reference_molecule> <PDBx:pdbx_reference_molecule prd_id="PRD_000011"> <PDBx:class>polypeptide antibiotic</PDBx:class> <PDBx:formula>C61 H85 N13 O16</PDBx:formula> <PDBx:formula_weight>1256.4051</PDBx:formula_weight> <PDBx:name>N8-Actinomycin D</PDBx:name> <PDBx:type>Antitumor Antibiotic</PDBx:type> </PDBx:pdbx_reference_molecule> </PDBx:pdbx_reference_moleculeCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 pdbx_reference_moleculeCategory This property indicates that datablock has a category holder pdbx_reference_moleculeCategory. pdbx_reference_moleculeCategory This property indicates that pdbx_reference_moleculeCategory. has a category pdbx_reference_molecule. pdbx_reference_moleculeItem Abstract datatype property for pdbx_reference_molecule items. reference_to_pdbx_reference_molecule cross-reference to pdbx_reference_molecule. referenced_by_pdbx_reference_molecule cross-reference from pdbx_reference_molecule. pdbx_reference_molecule.chem_comp_id For entities represented as single molecules, the identifier corresponding to the chemical definition for the molecule. 0Z3 CD9 Antagonist Antibiotic Anticancer Anticoagulant Antifungal Antigen Antiinflammatory Antimicrobial Antineoplastic Antiparasitic Antiretroviral Anthelmintic Antithrombotic Antitumor Antiviral CASPASE inhibitor Chaperone binding Enzyme inhibitor Drug delivery Glycan component Growth factor Immunosuppressant Inducer Inhibitor Lantibiotic Metabolism Metal transport Nutrient Oxidation-reduction Protein binding Receptor Substrate analog Synthetic opioid Thrombin inhibitor Transition state mimetic Transport activator Trypsin inhibitor Toxin Unknown Water retention Anticoagulant, Antithrombotic Antibiotic, Antimicrobial Antibiotic, Anthelmintic Antibiotic, Antineoplastic Antimicrobial, Antiretroviral Antimicrobial, Antitumor Antimicrobial, Antiparasitic, Antibiotic Thrombin inhibitor, Trypsin inhibitor Broadly defines the function of the entity. pdbx_reference_molecule.class_evidence_code Evidence for the assignment of attribute class in category pdbx_reference_molecule pdbx_reference_molecule.compound_details Special details about this molecule. pdbx_reference_molecule.description Description of this molecule. pdbx_reference_molecule.formula The formula for the reference entity. Formulae are written according to the rules: 1. Only recognised element symbols may be used. 2. Each element symbol is followed by a 'count' number. A count of '1' may be omitted. 3. A space or parenthesis must separate each element symbol and its count, but in general parentheses are not used. 4. The order of elements depends on whether or not carbon is present. If carbon is present, the order should be: C, then H, then the other elements in alphabetical order of their symbol. If carbon is not present, the elements are listed purely in alphabetic order of their symbol. This is the 'Hill' system used by Chemical Abstracts. C18 H19 N7 O8 S pdbx_reference_molecule.formula_weight Formula mass in daltons of the entity. pdbx_reference_molecule.name A name of the entity. thiostrepton REL HOLD OBS WAIT Defines the current PDB release status for this molecule definition. pdbx_reference_molecule.replaced_by Assigns the identifier of the reference molecule that has replaced this molecule. pdbx_reference_molecule.replaces Assigns the identifier for the reference molecule which have been replaced by this reference molecule. Multiple molecule identifier codes should be separated by commas. polymer single molecule branched Defines how this entity is represented in PDB data files. pdbx_reference_molecule.representative_PDB_id_code The PDB accession code for the entry containing a representative example of this molecule. Amino acid Aminoglycoside Anthracycline Anthraquinone Ansamycin Chalkophore Chromophore Glycopeptide Cyclic depsipeptide Cyclic lipopeptide Cyclic peptide Heterocyclic Imino sugar Keto acid Lipoglycopeptide Lipopeptide Macrolide Non-polymer Nucleoside Oligopeptide Oligosaccharide Peptaibol Peptide-like Polycyclic Polypeptide Polysaccharide Quinolone Thiolactone Thiopeptide Siderophore Unknown Chalkophore, Polypeptide Defines the structural classification of the entity. Peptide-like Macrolide pdbx_reference_molecule.type_evidence_code Evidence for the assignment of attribute type in category pdbx_reference_molecule pdbx_reference_molecule.prd_id The value of attribute prd_id in category pdbx_reference_molecule is the unique identifier for the reference molecule in this family. By convention this ID uniquely identifies the reference molecule in in the PDB reference dictionary. The ID has the template form PRD_dddddd (e.g. PRD_000001) 0 pdbx_reference_molecule_annotation Data items in the PDBX_REFERENCE_MOLECULE_ANNOTATION category specify additional annotation relevant to the molecular entities. Example: 1 Actinomycin <PDBx:pdbx_reference_molecule_annotationCategory> <PDBx:pdbx_reference_molecule_annotation family_prd_id="FAM_000001" ordinal="1"> <PDBx:prd_id>PRD_000001</PDBx:prd_id> <PDBx:source>KEGG</PDBx:source> <PDBx:text>RNA polymerase inhibitor</PDBx:text> <PDBx:type>Function</PDBx:type> </PDBx:pdbx_reference_molecule_annotation> <PDBx:pdbx_reference_molecule_annotation family_prd_id="FAM_000001" ordinal="2"> <PDBx:prd_id>PRD_000001</PDBx:prd_id> <PDBx:source>KEGG</PDBx:source> <PDBx:text>antineoplastic</PDBx:text> <PDBx:type>Function</PDBx:type> </PDBx:pdbx_reference_molecule_annotation> <PDBx:pdbx_reference_molecule_annotation family_prd_id="FAM_000001" ordinal="3"> <PDBx:prd_id>PRD_000001</PDBx:prd_id> <PDBx:source>DrugBank</PDBx:source> <PDBx:text>Nucleic Acid Synthesis Inhibitor</PDBx:text> <PDBx:type>Function</PDBx:type> </PDBx:pdbx_reference_molecule_annotation> <PDBx:pdbx_reference_molecule_annotation family_prd_id="FAM_000001" ordinal="4"> <PDBx:prd_id>PRD_000001</PDBx:prd_id> <PDBx:source>DrugBank</PDBx:source> <PDBx:text>Protein Synthesis Inhibitor</PDBx:text> <PDBx:type>Function</PDBx:type> </PDBx:pdbx_reference_molecule_annotation> <PDBx:pdbx_reference_molecule_annotation family_prd_id="FAM_000001" ordinal="5"> <PDBx:prd_id>PRD_000001</PDBx:prd_id> <PDBx:source>Norine</PDBx:source> <PDBx:text>antibiotic</PDBx:text> <PDBx:type>Function</PDBx:type> </PDBx:pdbx_reference_molecule_annotation> <PDBx:pdbx_reference_molecule_annotation family_prd_id="FAM_000001" ordinal="6"> <PDBx:prd_id>PRD_000001</PDBx:prd_id> <PDBx:source>Norine</PDBx:source> <PDBx:text>antitumor</PDBx:text> <PDBx:type>Function</PDBx:type> </PDBx:pdbx_reference_molecule_annotation> <PDBx:pdbx_reference_molecule_annotation family_prd_id="FAM_000001" ordinal="7"> <PDBx:prd_id>PRD_000001</PDBx:prd_id> <PDBx:source>PubChem</PDBx:source> <PDBx:text>transcriptional inhibitor</PDBx:text> <PDBx:type>Function</PDBx:type> </PDBx:pdbx_reference_molecule_annotation> </PDBx:pdbx_reference_molecule_annotationCategory> 0 1 0 1 1 1 0 1 1 1 1 1 1 1 pdbx_reference_molecule_annotationCategory This property indicates that datablock has a category holder pdbx_reference_molecule_annotationCategory. pdbx_reference_molecule_annotationCategory This property indicates that pdbx_reference_molecule_annotationCategory. has a category pdbx_reference_molecule_annotation. pdbx_reference_molecule_annotationItem Abstract datatype property for pdbx_reference_molecule_annotation items. reference_to_pdbx_reference_molecule_annotation cross-reference to pdbx_reference_molecule_annotation. referenced_by_pdbx_reference_molecule_annotation cross-reference from pdbx_reference_molecule_annotation. pdbx_reference_molecule_annotation.chem_comp_id For entities represented as single molecules, the identifier corresponding to the chemical definition for the molecule. 0Z3 CD9 pdbx_reference_molecule_annotation.prd_id This data item is a pointer to attribute prd_id in category pdbx_reference_molecule in the PDB_REFERENCE_MOLECULE category. pdbx_reference_molecule_annotation.source The source of the annoation for this entity. depositor provided from UniProt Entry P200311 pdbx_reference_molecule_annotation.support Text describing the experimentation or computational evidence for the annotation. fluoresence measurements using flow cytometry kinase binding assay pdbx_reference_molecule_annotation.text Text describing the annotation for this entity. antigen binding glucose transporter activity pdbx_reference_molecule_annotation.type Type of annotation for this entity. Function Use Pharmacology Mechanism_of_Action Biological_Activity Inhibitor_Class Therapeutic_Category Research_Use Other_annotation pdbx_reference_molecule_annotation.family_prd_id The value of attribute family_prd_id in category pdbx_reference_molecule_annotation is a reference to attribute family_prd_id in category pdbx_reference_molecule_list in category PDBX_REFERENCE_MOLECULE_FAMILY_LIST. pdbx_reference_molecule_annotation.ordinal This data item distinguishes anotations for this entity. 0 pdbx_reference_molecule_details Data items in the PDBX_REFERENCE_MOLECULE_DETAILS category records textual details about small polymer molecules. Example: 1 Actinomycin <PDBx:pdbx_reference_molecule_detailsCategory> <PDBx:pdbx_reference_molecule_details family_prd_id="FAM_000001" ordinal="1"> <PDBx:prd_id>PRD_000001</PDBx:prd_id> <PDBx:source>Wikipedia</PDBx:source> <PDBx:text> Actinomycin D is primarily used as an investigative tool in cell biology to inhibit transcription. It does this by binding DNA at the transcription initiation complex and preventing elongation by RNA polymerase. Because it can bind DNA duplexes, it can also interfere with DNA replication, although other chemicals such as hydroxyurea are better suited for use in the laboratory as inhibitors of DNA synthesis.</PDBx:text> </PDBx:pdbx_reference_molecule_details> <PDBx:pdbx_reference_molecule_details family_prd_id="FAM_000001" ordinal="2"> <PDBx:prd_id>PRD_000001</PDBx:prd_id> <PDBx:source>DrugBank</PDBx:source> <PDBx:text> A compound composed of a two cyclic peptides attached to a phenoxazine that is derived from streptomyces parvullus. It binds to DNA and inhibits RNA synthesis (transcription), with chain elongation more sensitive than initiation, termination, or release. As a result of impaired mRNA production, protein synthesis also declines after dactinomycin therapy.</PDBx:text> </PDBx:pdbx_reference_molecule_details> <PDBx:pdbx_reference_molecule_details family_prd_id="FAM_000001" ordinal="3"> <PDBx:prd_id>PRD_000003</PDBx:prd_id> <PDBx:source>DOI</PDBx:source> <PDBx:source_id>DOI:10.1016/S0960-894X(98)00345-X</PDBx:source_id> <PDBx:text> Actinomycin D, C2 and VII, cyclic peptides, inhibit Grb2 SH2 domain association with a phosphotyrosine containing peptide derived from the Shc protein (pTyr317). Actinomycins are the first examples of nonphosphorylated natural ligands of SH2 domain.</PDBx:text> </PDBx:pdbx_reference_molecule_details> </PDBx:pdbx_reference_molecule_detailsCategory> 0 1 0 1 0 1 1 1 1 1 pdbx_reference_molecule_detailsCategory This property indicates that datablock has a category holder pdbx_reference_molecule_detailsCategory. pdbx_reference_molecule_detailsCategory This property indicates that pdbx_reference_molecule_detailsCategory. has a category pdbx_reference_molecule_details. pdbx_reference_molecule_detailsItem Abstract datatype property for pdbx_reference_molecule_details items. reference_to_pdbx_reference_molecule_details cross-reference to pdbx_reference_molecule_details. referenced_by_pdbx_reference_molecule_details cross-reference from pdbx_reference_molecule_details. pdbx_reference_molecule_details.prd_id The value of attribute prd_id in category pdbx_reference_molecule_details is a reference to attribute prd_id in category pdbx_reference_molecule in the PDBX_REFERENCE_MOLECULE category. pdbx_reference_molecule_details.source A data source of this information (e.g. PubMed, Merck Index) pdbx_reference_molecule_details.source_id A identifier within the data source for this information. pdbx_reference_molecule_details.text The text of the description of special aspects of the entity. pdbx_reference_molecule_details.family_prd_id The value of attribute family_prd_id in category pdbx_reference_molecule_details is a reference to attribute family_prd_id' in category pdbx_reference_molecule_list in category PDBX_REFERENCE_MOLECULE_FAMILY. pdbx_reference_molecule_details.ordinal The value of attribute ordinal in category pdbx_reference_molecule_details is an ordinal that distinguishes each descriptive text for this entity. 0 pdbx_reference_molecule_family Data items in the PDBX_REFERENCE_MOLECULE_FAMILY category identify entity families. Example: 1 Actinomycin <PDBx:pdbx_reference_molecule_familyCategory> <PDBx:pdbx_reference_molecule_family family_prd_id="FAM_000001"> <PDBx:name>ACTINOMYCIN</PDBx:name> </PDBx:pdbx_reference_molecule_family> </PDBx:pdbx_reference_molecule_familyCategory> 0 1 0 1 0 1 0 1 1 pdbx_reference_molecule_familyCategory This property indicates that datablock has a category holder pdbx_reference_molecule_familyCategory. pdbx_reference_molecule_familyCategory This property indicates that pdbx_reference_molecule_familyCategory. has a category pdbx_reference_molecule_family. pdbx_reference_molecule_familyItem Abstract datatype property for pdbx_reference_molecule_family items. reference_to_pdbx_reference_molecule_family cross-reference to pdbx_reference_molecule_family. referenced_by_pdbx_reference_molecule_family cross-reference from pdbx_reference_molecule_family. pdbx_reference_molecule_family.name The entity family name. actinomycin adriamycin REL HOLD OBS WAIT Assigns the current PDB release status for this family. pdbx_reference_molecule_family.replaced_by Assigns the identifier of the family that has replaced this component. pdbx_reference_molecule_family.replaces Assigns the identifier for the family which have been replaced by this family. Multiple family identifier codes should be separated by commas. pdbx_reference_molecule_family.family_prd_id The value of attribute family_prd_id in category pdbx_reference_entity must uniquely identify a record in the PDBX_REFERENCE_MOLECULE_FAMILY list. By convention this ID uniquely identifies the reference family in in the PDB reference dictionary. The ID has the template form FAM_dddddd (e.g. FAM_000001) 0 pdbx_reference_molecule_features Additional features associated with the reference entity. Example: 1 Actinomycin <PDBx:pdbx_reference_molecule_featuresCategory> <PDBx:pdbx_reference_molecule_features family_prd_id="FAM_000001" ordinal="1" prd_id="PRD_000001"> <PDBx:source>CAS</PDBx:source> <PDBx:source_ordinal>1</PDBx:source_ordinal> <PDBx:type>External_Reference_ID</PDBx:type> <PDBx:value>50-76-0</PDBx:value> </PDBx:pdbx_reference_molecule_features> <PDBx:pdbx_reference_molecule_features family_prd_id="FAM_000001" ordinal="2" prd_id="PRD_000001"> <PDBx:source>Merck</PDBx:source> <PDBx:source_ordinal>1</PDBx:source_ordinal> <PDBx:type>External_Reference_ID</PDBx:type> <PDBx:value>14:2800</PDBx:value> </PDBx:pdbx_reference_molecule_features> <PDBx:pdbx_reference_molecule_features family_prd_id="FAM_000001" ordinal="3" prd_id="PRD_000001"> <PDBx:source>Beilstein</PDBx:source> <PDBx:source_ordinal>1</PDBx:source_ordinal> <PDBx:type>External_Reference_ID</PDBx:type> <PDBx:value>4173766</PDBx:value> </PDBx:pdbx_reference_molecule_features> <PDBx:pdbx_reference_molecule_features family_prd_id="FAM_000001" ordinal="4" prd_id="PRD_000001"> <PDBx:source>DrugBank</PDBx:source> <PDBx:source_ordinal>1</PDBx:source_ordinal> <PDBx:type>External_Reference_ID</PDBx:type> <PDBx:value>DB00970</PDBx:value> </PDBx:pdbx_reference_molecule_features> <PDBx:pdbx_reference_molecule_features family_prd_id="FAM_000001" ordinal="5" prd_id="PRD_000001"> <PDBx:source>Norine</PDBx:source> <PDBx:source_ordinal>1</PDBx:source_ordinal> <PDBx:type>External_Reference_ID</PDBx:type> <PDBx:value>NOR00228</PDBx:value> </PDBx:pdbx_reference_molecule_features> <PDBx:pdbx_reference_molecule_features family_prd_id="FAM_000001" ordinal="6" prd_id="PRD_000001"> <PDBx:source>PubChem</PDBx:source> <PDBx:source_ordinal>1</PDBx:source_ordinal> <PDBx:type>External_Reference_ID</PDBx:type> <PDBx:value>2019</PDBx:value> </PDBx:pdbx_reference_molecule_features> <PDBx:pdbx_reference_molecule_features family_prd_id="FAM_000001" ordinal="7" prd_id="PRD_000001"> <PDBx:source>ChemSpider</PDBx:source> <PDBx:source_ordinal>1</PDBx:source_ordinal> <PDBx:type>External_Reference_ID</PDBx:type> <PDBx:value>1942</PDBx:value> </PDBx:pdbx_reference_molecule_features> <PDBx:pdbx_reference_molecule_features family_prd_id="FAM_000001" ordinal="8" prd_id="PRD_000001"> <PDBx:source>ChEBI</PDBx:source> <PDBx:source_ordinal>1</PDBx:source_ordinal> <PDBx:type>External_Reference_ID</PDBx:type> <PDBx:value>27666</PDBx:value> </PDBx:pdbx_reference_molecule_features> <PDBx:pdbx_reference_molecule_features family_prd_id="FAM_000001" ordinal="9" prd_id="PRD_000001"> <PDBx:source>ChemDB</PDBx:source> <PDBx:source_ordinal>1</PDBx:source_ordinal> <PDBx:type>External_Reference_ID</PDBx:type> <PDBx:value>3965267</PDBx:value> </PDBx:pdbx_reference_molecule_features> <PDBx:pdbx_reference_molecule_features family_prd_id="FAM_000001" ordinal="10" prd_id="PRD_000001"> <PDBx:source>ChemIDplus</PDBx:source> <PDBx:source_ordinal>1</PDBx:source_ordinal> <PDBx:type>External_Reference_ID</PDBx:type> <PDBx:value>000050760</PDBx:value> </PDBx:pdbx_reference_molecule_features> <PDBx:pdbx_reference_molecule_features family_prd_id="FAM_000001" ordinal="11" prd_id="PRD_000001"> <PDBx:source>ChemBank</PDBx:source> <PDBx:source_ordinal>1</PDBx:source_ordinal> <PDBx:type>External_Reference_ID</PDBx:type> <PDBx:value>329</PDBx:value> </PDBx:pdbx_reference_molecule_features> <PDBx:pdbx_reference_molecule_features family_prd_id="FAM_000001" ordinal="12" prd_id="PRD_000001"> <PDBx:source>KEGG</PDBx:source> <PDBx:source_ordinal>1</PDBx:source_ordinal> <PDBx:type>KEGG_CompoundID</PDBx:type> <PDBx:value>C06770</PDBx:value> </PDBx:pdbx_reference_molecule_features> <PDBx:pdbx_reference_molecule_features family_prd_id="FAM_000001" ordinal="13" prd_id="PRD_000001"> <PDBx:source>KEGG</PDBx:source> <PDBx:source_ordinal>1</PDBx:source_ordinal> <PDBx:type>KEGG_DrugID</PDBx:type> <PDBx:value>D00214</PDBx:value> </PDBx:pdbx_reference_molecule_features> <PDBx:pdbx_reference_molecule_features family_prd_id="FAM_000001" ordinal="14" prd_id="PRD_000001"> <PDBx:source>MESH</PDBx:source> <PDBx:source_ordinal>1</PDBx:source_ordinal> <PDBx:type>MESH_Unique_ID</PDBx:type> <PDBx:value>D003609</PDBx:value> </PDBx:pdbx_reference_molecule_features> </PDBx:pdbx_reference_molecule_featuresCategory> 0 1 1 1 0 1 1 1 1 1 1 1 1 pdbx_reference_molecule_featuresCategory This property indicates that datablock has a category holder pdbx_reference_molecule_featuresCategory. pdbx_reference_molecule_featuresCategory This property indicates that pdbx_reference_molecule_featuresCategory. has a category pdbx_reference_molecule_features. pdbx_reference_molecule_featuresItem Abstract datatype property for pdbx_reference_molecule_features items. reference_to_pdbx_reference_molecule_features cross-reference to pdbx_reference_molecule_features. referenced_by_pdbx_reference_molecule_features cross-reference from pdbx_reference_molecule_features. pdbx_reference_molecule_features.chem_comp_id For entities represented as single molecules, the identifier corresponding to the chemical definition for the molecule. 0Z3 CD9 pdbx_reference_molecule_features.source The information source for the component feature. PDB CHEBI DRUGBANK PUBCHEM pdbx_reference_molecule_features.source_ordinal The value of attribute source_ordinal in category pdbx_reference_molecule_features provides the priority order of features from a particular source or database. pdbx_reference_molecule_features.type The entity feature type. FUNCTION ENZYME INHIBITED STRUCTURE IMAGE URL pdbx_reference_molecule_features.value The entity feature value. pdbx_reference_molecule_features.family_prd_id The value of attribute family_prd_id in category pdbx_reference_molecule_features is a reference to attribute family_prd_id in category pdbx_reference_molecule_list in category PDBX_REFERENCE_MOLECULE_FAMILY_LIST. pdbx_reference_molecule_features.ordinal The value of attribute ordinal in category pdbx_reference_molecule_features distinguishes each feature for this entity. pdbx_reference_molecule_features.prd_id The value of attribute prd_id in category pdbx_reference_molecule_features is a reference attribute prd_id in category pdbx_reference_molecule in the PDBX_REFERENCE_MOLECULE category. 0 pdbx_reference_molecule_list Data items in the PDBX_REFERENCE_MOLECULE_LIST category record reference information about small polymer molecules. Example: 1 Actinomycin <PDBx:pdbx_reference_molecule_listCategory> <PDBx:pdbx_reference_molecule_list family_prd_id="FAM_000001" prd_id="PRD_000001"></PDBx:pdbx_reference_molecule_list> <PDBx:pdbx_reference_molecule_list family_prd_id="FAM_000001" prd_id="PRD_000002"></PDBx:pdbx_reference_molecule_list> <PDBx:pdbx_reference_molecule_list family_prd_id="FAM_000001" prd_id="PRD_000003"></PDBx:pdbx_reference_molecule_list> <PDBx:pdbx_reference_molecule_list family_prd_id="FAM_000001" prd_id="PRD_000004"></PDBx:pdbx_reference_molecule_list> <PDBx:pdbx_reference_molecule_list family_prd_id="FAM_000001" prd_id="PRD_000005"></PDBx:pdbx_reference_molecule_list> <PDBx:pdbx_reference_molecule_list family_prd_id="FAM_000001" prd_id="PRD_000006"></PDBx:pdbx_reference_molecule_list> <PDBx:pdbx_reference_molecule_list family_prd_id="FAM_000001" prd_id="PRD_000007"></PDBx:pdbx_reference_molecule_list> <PDBx:pdbx_reference_molecule_list family_prd_id="FAM_000001" prd_id="PRD_000008"></PDBx:pdbx_reference_molecule_list> <PDBx:pdbx_reference_molecule_list family_prd_id="FAM_000001" prd_id="PRD_000009"></PDBx:pdbx_reference_molecule_list> <PDBx:pdbx_reference_molecule_list family_prd_id="FAM_000001" prd_id="PRD_000010"></PDBx:pdbx_reference_molecule_list> <PDBx:pdbx_reference_molecule_list family_prd_id="FAM_000001" prd_id="PRD_000011"></PDBx:pdbx_reference_molecule_list> </PDBx:pdbx_reference_molecule_listCategory> 1 1 pdbx_reference_molecule_listCategory This property indicates that datablock has a category holder pdbx_reference_molecule_listCategory. pdbx_reference_molecule_listCategory This property indicates that pdbx_reference_molecule_listCategory. has a category pdbx_reference_molecule_list. pdbx_reference_molecule_listItem Abstract datatype property for pdbx_reference_molecule_list items. reference_to_pdbx_reference_molecule_list cross-reference to pdbx_reference_molecule_list. referenced_by_pdbx_reference_molecule_list cross-reference from pdbx_reference_molecule_list. pdbx_reference_molecule_list.family_prd_id The value of attribute family_prd_id in category pdbx_reference_molecule_list is a reference to attribute family_prd_id' in category pdbx_reference_molecule_family in category PDBX_REFERENCE_MOLECULE_FAMILY. pdbx_reference_molecule_list.prd_id The value of attribute prd_id in category pdbx_reference_molecule_list is the unique identifier for the reference molecule in this family. By convention this ID uniquely identifies the reference molecule in in the PDB reference dictionary. The ID has the template form PRD_dddddd (e.g. PRD_000001) 0 pdbx_reference_molecule_related_structures Data items in the PDBX_REFERENCE_MOLECULE_RELATED_STRUCTURES category record details of the structural examples in related databases for this entity. Example 1 - Actinomycin <PDBx:pdbx_reference_molecule_related_structuresCategory> <PDBx:pdbx_reference_molecule_related_structures family_prd_id="FAM_000001" ordinal="1"> <PDBx:citation_id>1</PDBx:citation_id> <PDBx:db_accession>144860</PDBx:db_accession> <PDBx:db_code>POHMUU</PDBx:db_code> <PDBx:db_name>CCDC</PDBx:db_name> <PDBx:formula>C72 H90 N12 O18</PDBx:formula> <PDBx:name>2,2&apos;-D-bis(O-Methyltyrosinyl)-actinomycin D ethyl acetate hydrate</PDBx:name> </PDBx:pdbx_reference_molecule_related_structures> <PDBx:pdbx_reference_molecule_related_structures family_prd_id="FAM_000001" ordinal="2"> <PDBx:citation_id>2</PDBx:citation_id> <PDBx:db_accession>140332</PDBx:db_accession> <PDBx:db_code>ZZZGQM</PDBx:db_code> <PDBx:db_name>CCDC</PDBx:db_name> <PDBx:name>Actinomycin</PDBx:name> </PDBx:pdbx_reference_molecule_related_structures> <PDBx:pdbx_reference_molecule_related_structures family_prd_id="FAM_000001" ordinal="3"> <PDBx:citation_id>2</PDBx:citation_id> <PDBx:db_accession>140333</PDBx:db_accession> <PDBx:db_code>ZZZGQM01</PDBx:db_code> <PDBx:db_name>CCDC</PDBx:db_name> <PDBx:name>Actinomycin</PDBx:name> </PDBx:pdbx_reference_molecule_related_structures> <PDBx:pdbx_reference_molecule_related_structures family_prd_id="FAM_000001" ordinal="4"> <PDBx:citation_id>3</PDBx:citation_id> <PDBx:db_accession>36676</PDBx:db_accession> <PDBx:db_code>BEJXET</PDBx:db_code> <PDBx:db_name>CCDC</PDBx:db_name> <PDBx:formula>C62 H86 N12 O16; 2(C19 H25 N8 O10 P1)</PDBx:formula> <PDBx:name>bis(Deoxyguanylyl-(3&apos;-5&apos;)-deoxycytidine) actinomycin D hydrate</PDBx:name> </PDBx:pdbx_reference_molecule_related_structures> <PDBx:pdbx_reference_molecule_related_structures family_prd_id="FAM_000001" ordinal="5"> <PDBx:citation_id>4</PDBx:citation_id> <PDBx:db_accession>77327</PDBx:db_accession> <PDBx:db_code>GIDNUC</PDBx:db_code> <PDBx:db_name>CCDC</PDBx:db_name> <PDBx:formula>C62 H86 N12 O16</PDBx:formula> <PDBx:name>Actinomycin D ethanol solvate hydrate</PDBx:name> </PDBx:pdbx_reference_molecule_related_structures> <PDBx:pdbx_reference_molecule_related_structures family_prd_id="FAM_000001" ordinal="6"> <PDBx:citation_id>5</PDBx:citation_id> <PDBx:db_accession>128630</PDBx:db_accession> <PDBx:db_code>ACTDGU01</PDBx:db_code> <PDBx:db_name>CCDC</PDBx:db_name> <PDBx:name>Actinomycin D bis(deoxyguanosine) dodecahydrate</PDBx:name> </PDBx:pdbx_reference_molecule_related_structures> <PDBx:pdbx_reference_molecule_related_structures family_prd_id="FAM_000001" ordinal="7"> <PDBx:citation_id>6</PDBx:citation_id> <PDBx:db_accession>455</PDBx:db_accession> <PDBx:db_code>ACTDGU10</PDBx:db_code> <PDBx:db_name>CCDC</PDBx:db_name> <PDBx:name>Actinomycin D bis(deoxyguanosine) dodecahydrate</PDBx:name> </PDBx:pdbx_reference_molecule_related_structures> <PDBx:pdbx_reference_molecule_related_structures family_prd_id="FAM_000001" ordinal="8"> <PDBx:citation_id>6</PDBx:citation_id> <PDBx:db_accession>3032</PDBx:db_accession> <PDBx:db_code>BRAXGU</PDBx:db_code> <PDBx:db_name>CCDC</PDBx:db_name> <PDBx:name>7-Bromoactinomycin D bis(deoxyguanosine) undecahydrate</PDBx:name> </PDBx:pdbx_reference_molecule_related_structures> </PDBx:pdbx_reference_molecule_related_structuresCategory> 0 1 0 1 0 1 0 1 0 1 0 1 1 1 pdbx_reference_molecule_related_structuresCategory This property indicates that datablock has a category holder pdbx_reference_molecule_related_structuresCategory. pdbx_reference_molecule_related_structuresCategory This property indicates that pdbx_reference_molecule_related_structuresCategory. has a category pdbx_reference_molecule_related_structures. pdbx_reference_molecule_related_structuresItem Abstract datatype property for pdbx_reference_molecule_related_structures items. reference_to_pdbx_reference_molecule_related_structures cross-reference to pdbx_reference_molecule_related_structures. referenced_by_pdbx_reference_molecule_related_structures cross-reference from pdbx_reference_molecule_related_structures. pdbx_reference_molecule_related_structures.citation_id A link to related reference information in the citation category. pdbx_reference_molecule_related_structures.db_accession The database accession code for the related structure reference. 143108 pdbx_reference_molecule_related_structures.db_code The database identifier code for the related structure reference. QEFHUE pdbx_reference_molecule_related_structures.db_name The database name for the related structure reference. CCDC pdbx_reference_molecule_related_structures.formula The formula for the reference entity. Formulae are written according to the rules: 1. Only recognised element symbols may be used. 2. Each element symbol is followed by a 'count' number. A count of '1' may be omitted. 3. A space or parenthesis must separate each element symbol and its count, but in general parentheses are not used. 4. The order of elements depends on whether or not carbon is present. If carbon is present, the order should be: C, then H, then the other elements in alphabetical order of their symbol. If carbon is not present, the elements are listed purely in alphabetic order of their symbol. This is the 'Hill' system used by Chemical Abstracts. C18 H19 N7 O8 S pdbx_reference_molecule_related_structures.name The chemical name for the structure entry in the related database actinomycn pdbx_reference_molecule_related_structures.family_prd_id The value of attribute family_prd_id in category pdbx_reference_molecule_related_structures is a reference to attribute family_prd_id in category pdbx_reference_molecule_list in category PDBX_REFERENCE_MOLECULE_FAMILY_LIST. pdbx_reference_molecule_related_structures.ordinal The value of attribute ordinal in category pdbx_reference_molecule_related_structures distinguishes related structural data for each entity. 0 pdbx_reference_molecule_synonyms Data items in the PDBX_REFERENCE_MOLECULE_SYNONYMS category records synonym names for reference entities. Example: 1 Actinomycin <PDBx:pdbx_reference_molecule_synonymsCategory> <PDBx:pdbx_reference_molecule_synonyms family_prd_id="FAM_000001" ordinal="1" prd_id="PRD_000001"> <PDBx:name>ACTINOMYCIN</PDBx:name> <PDBx:source>PDB</PDBx:source> </PDBx:pdbx_reference_molecule_synonyms> <PDBx:pdbx_reference_molecule_synonyms family_prd_id="FAM_000001" ordinal="2" prd_id="PRD_000001"> <PDBx:name> 3H-Phenoxazine-1,9-dicarboxamide, 2-amino-N,N&apos;-bis(hexadecahydro-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,11,14-pentaoxo- 1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl)-4,6-dimethyl-3-oxo-(7CI)</PDBx:name> <PDBx:source>SciFinder</PDBx:source> </PDBx:pdbx_reference_molecule_synonyms> <PDBx:pdbx_reference_molecule_synonyms family_prd_id="FAM_000001" ordinal="3" prd_id="PRD_000001"> <PDBx:name>Actinomycin C1 (6CI)</PDBx:name> <PDBx:source>SciFinder</PDBx:source> </PDBx:pdbx_reference_molecule_synonyms> <PDBx:pdbx_reference_molecule_synonyms family_prd_id="FAM_000001" ordinal="4" prd_id="PRD_000001"> <PDBx:name>1H-Pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecine, cyclic peptide deriv.</PDBx:name> <PDBx:source>SciFinder</PDBx:source> </PDBx:pdbx_reference_molecule_synonyms> <PDBx:pdbx_reference_molecule_synonyms family_prd_id="FAM_000001" ordinal="5" prd_id="PRD_000001"> <PDBx:name>3H-Phenoxazine, actinomycin D deriv.</PDBx:name> <PDBx:source>SciFinder</PDBx:source> </PDBx:pdbx_reference_molecule_synonyms> <PDBx:pdbx_reference_molecule_synonyms family_prd_id="FAM_000001" ordinal="6" prd_id="PRD_000001"> <PDBx:name>Actactinomycin A IV</PDBx:name> <PDBx:source>SciFinder</PDBx:source> </PDBx:pdbx_reference_molecule_synonyms> <PDBx:pdbx_reference_molecule_synonyms family_prd_id="FAM_000001" ordinal="7" prd_id="PRD_000001"> <PDBx:name>Actinomycin 7</PDBx:name> <PDBx:source>SciFinder</PDBx:source> </PDBx:pdbx_reference_molecule_synonyms> </PDBx:pdbx_reference_molecule_synonymsCategory> 0 1 1 1 1 1 1 1 1 pdbx_reference_molecule_synonymsCategory This property indicates that datablock has a category holder pdbx_reference_molecule_synonymsCategory. pdbx_reference_molecule_synonymsCategory This property indicates that pdbx_reference_molecule_synonymsCategory. has a category pdbx_reference_molecule_synonyms. pdbx_reference_molecule_synonymsItem Abstract datatype property for pdbx_reference_molecule_synonyms items. reference_to_pdbx_reference_molecule_synonyms cross-reference to pdbx_reference_molecule_synonyms. referenced_by_pdbx_reference_molecule_synonyms cross-reference from pdbx_reference_molecule_synonyms. pdbx_reference_molecule_synonyms.chem_comp_id For entities represented as single molecules, the identifier corresponding to the chemical definition for the molecule. 0Z3 CD9 pdbx_reference_molecule_synonyms.name A synonym name for the entity. thiostrepton pdbx_reference_molecule_synonyms.source The source of this synonym name for the entity. CAS pdbx_reference_molecule_synonyms.family_prd_id The value of attribute family_prd_id in category pdbx_reference_molecule_synonyms is a reference to attribute family_prd_id in category pdbx_reference_molecule_list in category PDBX_REFERENCE_MOLECULE_FAMILY_LIST. pdbx_reference_molecule_synonyms.ordinal The value of attribute ordinal in category pdbx_reference_molecule_synonyms is an ordinal to distinguish synonyms for this entity. pdbx_reference_molecule_synonyms.prd_id The value of attribute prd_id in category pdbx_reference_molecule_synonyms is a reference attribute prd_id in category pdbx_reference_molecule in the PDBX_REFERENCE_MOLECULE category. 0 pdbx_reference_publication_list Data items in the PDBX_REFERENCE_PUBLICATION_LIST hold reference information related to PDB citation data. Example 1 - <PDBx:pdbx_reference_publication_listCategory> <PDBx:pdbx_reference_publication_list publication_abbrev="acc.CHEM.RES."> <PDBx:ASTM_code_type>ASTM</PDBx:ASTM_code_type> <PDBx:ASTM_code_value>ACHRE4</PDBx:ASTM_code_value> <PDBx:ISSN_code_type>ISSN</PDBx:ISSN_code_type> <PDBx:ISSN_code_value>0001-4842</PDBx:ISSN_code_value> <PDBx:country>US</PDBx:country> </PDBx:pdbx_reference_publication_list> </PDBx:pdbx_reference_publication_listCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 pdbx_reference_publication_listCategory This property indicates that datablock has a category holder pdbx_reference_publication_listCategory. pdbx_reference_publication_listCategory This property indicates that pdbx_reference_publication_listCategory. has a category pdbx_reference_publication_list. pdbx_reference_publication_listItem Abstract datatype property for pdbx_reference_publication_list items. reference_to_pdbx_reference_publication_list cross-reference to pdbx_reference_publication_list. referenced_by_pdbx_reference_publication_list cross-reference from pdbx_reference_publication_list. pdbx_reference_publication_list.ASTM_code_type The American Society for Testing and Materials (ASTM) code type. pdbx_reference_publication_list.ASTM_code_value The American Society for Testing and Materials (ASTM) code assignment. pdbx_reference_publication_list.ISSN_code_type The International Standard Serial Number (ISSN/ISBN/ESSN) code type. pdbx_reference_publication_list.ISSN_code_value The International Standard Serial Number (ISSN) code value. pdbx_reference_publication_list.country The country/region of publication. pdbx_reference_publication_list.end_year Year in which publication terminated operation. pdbx_reference_publication_list.start_year Year in which publications began operation.. pdbx_reference_publication_list.publication_abbrev Abbreviated name of the reference publication. J. Mol. Biol. 0 pdbx_refine Data items in the PDBX_REFINE category record details about additional structure refinement parameters which are needed to complete legacy REMARK 3 refinement templates in PDB format files. Example 1 - PDB placeholders for refinement program SHELX <PDBx:pdbx_refineCategory> <PDBx:pdbx_refine entry_id="ABC001" pdbx_refine_id="x-ray"> <PDBx:R_factor_all_4sig_cutoff>0.174</PDBx:R_factor_all_4sig_cutoff> <PDBx:R_factor_obs_4sig_cutoff>0.169</PDBx:R_factor_obs_4sig_cutoff> <PDBx:free_R_factor_4sig_cutoff>0.216</PDBx:free_R_factor_4sig_cutoff> <PDBx:free_R_val_test_set_ct_4sig_cutoff>164</PDBx:free_R_val_test_set_ct_4sig_cutoff> <PDBx:free_R_val_test_set_size_perc_4sig_cutoff>1.29</PDBx:free_R_val_test_set_size_perc_4sig_cutoff> <PDBx:number_reflns_obs_4sig_cutoff>1263</PDBx:number_reflns_obs_4sig_cutoff> </PDBx:pdbx_refine> </PDBx:pdbx_refineCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 pdbx_refineCategory This property indicates that datablock has a category holder pdbx_refineCategory. pdbx_refineCategory This property indicates that pdbx_refineCategory. has a category pdbx_refine. pdbx_refineItem Abstract datatype property for pdbx_refine items. reference_to_pdbx_refine cross-reference to pdbx_refine. referenced_by_pdbx_refine cross-reference from pdbx_refine. pdbx_refine.R_factor_all_4sig_cutoff R-value (all reflections, 4 sigma cutoff) Placeholder for PDB mapping of SHELXL refinement data. 0.174 pdbx_refine.R_factor_all_no_cutoff R-value (all reflections, no cutoff) Placeholder for PDB mapping of SHELXL refinement data. pdbx_refine.R_factor_obs_4sig_cutoff R-value (working set, 4 sigma cutoff) Placeholder for PDB mapping of SHELXL refinement data. 0.169 pdbx_refine.R_factor_obs_no_cutoff R-value (working set reflections, no cutoff) Placeholder for PDB mapping of SHELXL refinement data. pdbx_refine.free_R_error_no_cutoff Free R-value error(no cutoff) pdbx_refine.free_R_factor_4sig_cutoff R free value (4 sigma cutoff). Placeholder for PDB mapping of SHELXL refinement data. 0.216 pdbx_refine.free_R_factor_no_cutoff Free R-value (no cutoff) Placeholder for PDB mapping of SHELXL refinement data. pdbx_refine.free_R_val_4sig_cutoff Free R-value (4 sigma cutoff) Placeholder for PDB mapping of SHELXL refinement data. pdbx_refine.free_R_val_no_cutoff Free R-value (no cutoff) pdbx_refine.free_R_val_test_set_ct_4sig_cutoff Free R-value test set count (4 sigma cutoff) Placeholder for PDB mapping of SHELXL refinement data. 164 pdbx_refine.free_R_val_test_set_ct_no_cutoff Free R-value test set count (no cutoff) Placeholder for PDB mapping of SHELXL refinement data. pdbx_refine.free_R_val_test_set_size_perc_4sig_cutoff Free R-value test set size (in percent, 4 sigma cutoff) Placeholder for PDB mapping of SHELXL refinement data. 1.29 pdbx_refine.free_R_val_test_set_size_perc_no_cutoff Free R-value test set size (in percent, no cutoff) Placeholder for PDB mapping of SHELXL refinement data. pdbx_refine.number_reflns_obs_4sig_cutoff Total number of reflections (4 sigma cutoff). Placeholder for PDB mapping of SHELXL refinement data. 1263 pdbx_refine.number_reflns_obs_no_cutoff Total number of reflections (no cutoff). Placeholder for PDB mapping of SHELXL refinement data. pdbx_refine.entry_id This data item is a pointer to attribute id in category entry in the ENTRY category. pdbx_refine.pdbx_refine_id This data item uniquely identifies a refinement within an entry. attribute pdbx_refine_id in category pdbx_refine can be used to distinguish the results of joint refinements. 0 pdbx_refine_aux_file Auxilary parameter and topology files used in refinement. <PDBx:pdbx_refine_aux_fileCategory> <PDBx:pdbx_refine_aux_file pdbx_refine_id="x-ray" serial_no="1"> <PDBx:file_name>parm_hol.dat</PDBx:file_name> <PDBx:file_type>PARAMETER</PDBx:file_type> </PDBx:pdbx_refine_aux_file> </PDBx:pdbx_refine_aux_fileCategory> 0 1 0 1 1 1 pdbx_refine_aux_fileCategory This property indicates that datablock has a category holder pdbx_refine_aux_fileCategory. pdbx_refine_aux_fileCategory This property indicates that pdbx_refine_aux_fileCategory. has a category pdbx_refine_aux_file. pdbx_refine_aux_fileItem Abstract datatype property for pdbx_refine_aux_file items. reference_to_pdbx_refine_aux_file cross-reference to pdbx_refine_aux_file. referenced_by_pdbx_refine_aux_file cross-reference from pdbx_refine_aux_file. pdbx_refine_aux_file.file_name Auxilary file name. PARAM_NDBX_HIGH.DNA PARAMETER TOPOLOGY Auxilary file type. PARAMETER pdbx_refine_aux_file.pdbx_refine_id This data item uniquely identifies a refinement within an entry. attribute pdbx_refine_id in category pdbx_refine_aux_file can be used to distinguish the results of joint refinements. pdbx_refine_aux_file.serial_no Serial number. 0 pdbx_refine_component Data items in the PDBX_REFINE_COMPONENT category record statistics of the final model relative to the density map. Example 1 - 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 1 pdbx_refine_componentCategory This property indicates that datablock has a category holder pdbx_refine_componentCategory. pdbx_refine_componentCategory This property indicates that pdbx_refine_componentCategory. has a category pdbx_refine_component. pdbx_refine_componentItem Abstract datatype property for pdbx_refine_component items. reference_to_pdbx_refine_component cross-reference to pdbx_refine_component. referenced_by_pdbx_refine_component cross-reference from pdbx_refine_component. pdbx_refine_component.B_iso The average isotropic B factors for the group of atoms (e.g. residue or ligand, side chain, main chain). The B factors for each atom is given by attribute B_iso_or_equiv in category atom_site pdbx_refine_component.B_iso_main_chain The average isotropic B factors for the group of atoms (e.g. residue or ligand, side chain, main chain). The B factors for each atom is given by attribute B_iso_or_equiv in category atom_site pdbx_refine_component.B_iso_side_chain The average isotropic B factors for the group of atoms (e.g. residue or ligand, side chain, main chain). The B factors for each atom is given by attribute B_iso_or_equiv in category atom_site pdbx_refine_component.PDB_ins_code A component of the identifier for the component. This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site ATOM_SITE category. pdbx_refine_component.auth_asym_id A component of the identifier for the component. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_refine_component.auth_comp_id A component of the identifier for the component. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_refine_component.auth_seq_id A component of the identifier for the component. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_refine_component.connect The index of connectivity is the product of the (2Fobs-Fcal) electron density values for the backbone atoms (N, CA and C) divided by the average value for the structure. Low values (less than 1.0) of this index indicate breaks in the backbone electron density which may be due to flexibility of the chain or incorrect tracing. connect = [(D(xi)...D(xi))^(1/N)] /<D>_all Where: D(xi) = (2*Fobs - Fcal) <D>_all is the averaged value of density for the structure. The product is for N atoms of group. Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205 pdbx_refine_component.correlation Correlation coefficient of electron density for each residue or ligand, side chain, main chain The density correlation coefficient is calculated for each component from atomic densities of (2Fobs-Fcalc) map - "Robs" and the model map (Fcalc) - "Rcalc" : D_corr = <Robs><Rcalc>/sqrt(<Robs**2><Rcalc**2>) where <Robs> is the mean of "observed" densities of atoms of the component (backbone or side chain). <Rcalc> is the mean of "calculated" densities of component atoms. The value of density for some atom from map R(x) is: sum_i ( R(xi) * Ratom(xi - xa) ) Dens = ---------------------------------- sum_i ( Ratom(xi - xa) ) where Ratom(x) is atomic electron density for the x-th grid point. xa - vector of the centre of atom. xi - vector of the i-th point of grid. Sum is taken over all grid points which have distance from the center of the atom less than the Radius_limit. For all atoms Radius_limit = 2.5 A. Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205 pdbx_refine_component.correlation_main_chain Correlation coefficient of electron density for each residue or ligand, side chain, main chain The density correlation coefficient is calculated for each component from atomic densities of (2Fobs-Fcalc) map - "Robs" and the model map (Fcalc) - "Rcalc" : D_corr = <Robs><Rcalc>/sqrt(<Robs**2><Rcalc**2>) where <Robs> is the mean of "observed" densities of atoms of the component (backbone or side chain). <Rcalc> is the mean of "calculated" densities of component atoms. The value of density for some atom from map R(x) is: sum_i ( R(xi) * Ratom(xi - xa) ) Dens = ---------------------------------- sum_i ( Ratom(xi - xa) ) where Ratom(x) is atomic electron density for the x-th grid point. xa - vector of the centre of atom. xi - vector of the i-th point of grid. Sum is taken over all grid points which have distance from the center of the atom less than the Radius_limit. For all atoms Radius_limit = 2.5 A. Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205 pdbx_refine_component.correlation_side_chain Correlation coefficient of electron density for each residue or ligand, side chain, main chain The density correlation coefficient is calculated for each component from atomic densities of (2Fobs-Fcalc) map - "Robs" and the model map (Fcalc) - "Rcalc" : D_corr = <Robs><Rcalc>/sqrt(<Robs**2><Rcalc**2>) where <Robs> is the mean of "observed" densities of atoms of the component (backbone or side chain). <Rcalc> is the mean of "calculated" densities of component atoms. The value of density for some atom from map R(x) is: sum_i ( R(xi) * Ratom(xi - xa) ) Dens = ---------------------------------- sum_i ( Ratom(xi - xa) ) where Ratom(x) is atomic electron density for the x-th grid point. xa - vector of the centre of atom. xi - vector of the i-th point of grid. Sum is taken over all grid points which have distance from the center of the atom less than the Radius_limit. For all atoms Radius_limit = 2.5 A. Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205 pdbx_refine_component.density_index The index of density is the product of the (2Fobs-Fcal) electron density values for the group of atoms divided by the average value for the structure. Low values (less than 1.0) may be problematic for model fitting. index = [(D(xi)...D(xi))^(1/N)] /<D>_all Where : D(xi) = (2*Fobs - Fcal) <D>_all is the averaged value of density for the structure. The product is for N atoms of group. Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205 pdbx_refine_component.density_index_main_chain The index of density is the product of the (2Fobs-Fcal) electron density values for the group of atoms divided by the average value for the structure. Low values (less than 1.0) may be problematic for model fitting. index = [(D(xi)...D(xi))^(1/N)] /<D>_all Where : D(xi) = (2*Fobs - Fcal) <D>_all is the averaged value of density for the structure. The product is for N atoms of group. Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205 pdbx_refine_component.density_index_side_chain The index of density is the product of the (2Fobs-Fcal) electron density values for the group of atoms divided by the average value for the structure. Low values (less than 1.0) may be problematic for model fitting. index = [(D(xi)...D(xi))^(1/N)] /<D>_all Where : D(xi) = (2*Fobs - Fcal) <D>_all is the averaged value of density for the structure. The product is for N atoms of group. Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205 pdbx_refine_component.density_ratio The density ratio is similar to the density index, but summation of the density for the group is used for calculation. The ratio of density is the summation of the (2Fobs-Fcal) electron density values for the group of atoms divided by the average value for the structure. Low values (less than 0.4) of this ratio may be problematic for the group. index = [Sum~i D(xi)]/<D>_all Where: D(xi) = (2*Fobs - Fcal) <D>_all is the average value of density for the structure. The summation is for all the atoms of group. pdbx_refine_component.density_ratio_main_chain The density ratio is similar to the density index, but summation of the density for the group is used for calculation. The ratio of density is the summation of the (2Fobs-Fcal) electron density values for the group of atoms divided by the average value for the structure. Low values (less than 0.4) of this ratio may be problematic for the group. index = [Sum~i D(xi)]/<D>_all Where: D(xi) = (2*Fobs - Fcal) <D>_all is the average value of density for the structure. The summation is for all the atoms of group. pdbx_refine_component.density_ratio_side_chain The density ratio is similar to the density index, but summation of the density for the group is used for calculation. The ratio of density is the summation of the (2Fobs-Fcal) electron density values for the group of atoms divided by the average value for the structure. Low values (less than 0.4) of this ratio may be problematic for the group. index = [Sum~i D(xi)]/<D>_all Where: D(xi) = (2*Fobs - Fcal) <D>_all is the average value of density for the structure. The summation is for all the atoms of group. pdbx_refine_component.real_space_R Real space R factor of electron density for each component, residue side chain, or main chain. The real space R factor is calculated by the equation R_real = [Sum~i (|Dobs - Dcal|)]/[Sum~i (|Dobs + Dcal|)] Where: Dobs is the observed electron density, Dcal is the calculated electron density, summation is for all the grid points Ref: Branden, C.I. & Jones, T.A. (1990). Nature, 343, 687-689 pdbx_refine_component.real_space_R_main_chain Real space R factor of electron density for each component, residue side chain, or main chain. The real space R factor is calculated by the equation R_real = [Sum~i (|Dobs - Dcal|)]/[Sum~i (|Dobs + Dcal|)] Where: Dobs is the observed electron density, Dcal is the calculated electron density, summation is for all the grid points Ref: Branden, C.I. & Jones, T.A. (1990). Nature, 343, 687-689 pdbx_refine_component.real_space_R_side_chain Real space R factor of electron density for each component, residue side chain, or main chain. The real space R factor is calculated by the equation R_real = [Sum~i (|Dobs - Dcal|)]/[Sum~i (|Dobs + Dcal|)] Where: Dobs is the observed electron density, Dcal is the calculated electron density, summation is for all the grid points Ref: Branden, C.I. & Jones, T.A. (1990). Nature, 343, 687-689 pdbx_refine_component.shift The tendency of the group of atoms (e.g. residue or ligand, side chain, main chain) to move away from its current position. Displacement of atoms from electron density is estimated from the difference (Fobs - Fcal) map. The displacement vector is the ratio of the gradient of difference density to the curvature. The amplitude of the displacement vector is an indicator of the positional error. Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205 pdbx_refine_component.shift_main_chain The tendency of the group of atoms (e.g. residue or ligand, side chain, main chain) to move away from its current position. Displacement of atoms from electron density is estimated from the difference (Fobs - Fcal) map. The displacement vector is the ratio of the gradient of difference density to the curvature. The amplitude of the displacement vector is an indicator of the positional error. Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205 pdbx_refine_component.shift_side_chain The tendency of the group of atoms (e.g. residue or ligand, side chain, main chain) to move away from its current position. Displacement of atoms from electron density is estimated from the difference (Fobs - Fcal) map. The displacement vector is the ratio of the gradient of difference density to the curvature. The amplitude of the displacement vector is an indicator of the positional error. Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205 pdbx_refine_component.label_alt_id A component of the identifier for the component. This data item is a pointer to attribute id in category atom_sites_alt in the ATOM_SITES_ALT category. pdbx_refine_component.label_asym_id A component of the identifier for the component. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. pdbx_refine_component.label_comp_id A component of the identifier for the component. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. pdbx_refine_component.label_seq_id A component of the identifier for the component. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. 0 pdbx_refine_ls_restr_ncs Holds details of NCS restraints in cases where multiple conditions are provided for each domain. 0 1 0 1 0 1 0 1 1 pdbx_refine_ls_restr_ncsCategory This property indicates that datablock has a category holder pdbx_refine_ls_restr_ncsCategory. pdbx_refine_ls_restr_ncsCategory This property indicates that pdbx_refine_ls_restr_ncsCategory. has a category pdbx_refine_ls_restr_ncs. pdbx_refine_ls_restr_ncsItem Abstract datatype property for pdbx_refine_ls_restr_ncs items. reference_to_pdbx_refine_ls_restr_ncs cross-reference to pdbx_refine_ls_restr_ncs. referenced_by_pdbx_refine_ls_restr_ncs cross-reference from pdbx_refine_ls_restr_ncs. pdbx_refine_ls_restr_ncs.number The number of this type of restraint applied to the domain specified by attribute dom_id in category pdbx_refine_ls_restr_ncs and in the domains against which it was restrained. 402 pdbx_refine_ls_restr_ncs.rms_dev The root-mean-square deviation in restraints for the domain specified by attribute dom_id in category pdbx_refine_ls_restr_ncs and in the domains against which it was restrained. 0.49 pdbx_refine_ls_restr_ncs.type The type of restraint applied to the domain specified by attribute dom_id in category pdbx_refine_ls_restr_ncs and in the domains against which it was restrained. 0.49 pdbx_refine_ls_restr_ncs.weight The value of the weighting coefficient used in non-crystalographic restaint in the domain specified by attribute dom_id in category pdbx_refine_ls_restr_ncs to equivalent atomic positions in the domains against which it was restrained. 0.50 pdbx_refine_ls_restr_ncs.dom_id This data item is a pointer to attribute id in category struct_ncs_dom in the STRUCT_NCS_DOM category. d1 0 pdbx_refine_tls Data items in the REFINE_TLS category record details about TLS parameters used in structure refinement. Note that the intention is primarily to describe directly refined TLS parameters, although other methods of obtaining TLS parameters may be covered, see item attribute method in category pdbx_refine_tls 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 pdbx_refine_tlsCategory This property indicates that datablock has a category holder pdbx_refine_tlsCategory. pdbx_refine_tlsCategory This property indicates that pdbx_refine_tlsCategory. has a category pdbx_refine_tls. pdbx_refine_tlsItem Abstract datatype property for pdbx_refine_tls items. reference_to_pdbx_refine_tls cross-reference to pdbx_refine_tls. referenced_by_pdbx_refine_tls cross-reference from pdbx_refine_tls. pdbx_refine_tls.L11 The [1][1] element of the libration tensor L. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. pdbx_refine_tls.L11_esd The estimated standard deviation of attribute L[1][1] in category pdbx_refine_tls. pdbx_refine_tls.L12 The [1][2] element of the libration tensor L. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. pdbx_refine_tls.L12_esd The estimated standard deviation of attribute L[1][2] in category pdbx_refine_tls. pdbx_refine_tls.L13 The [1][3] element of the libration tensor L. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. pdbx_refine_tls.L13_esd The estimated standard deviation of attribute L[1][3] in category pdbx_refine_tls. pdbx_refine_tls.L22 The [2][2] element of the libration tensor L. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. pdbx_refine_tls.L22_esd The estimated standard deviation of attribute L[2][2] in category pdbx_refine_tls. pdbx_refine_tls.L23 The [2][3] element of the libration tensor L. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. pdbx_refine_tls.L23_esd The estimated standard deviation of attribute L[2][3] in category pdbx_refine_tls. pdbx_refine_tls.L33 The [3][3] element of the libration tensor L. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. pdbx_refine_tls.L33_esd The estimated standard deviation of attribute L[3][3] in category pdbx_refine_tls. pdbx_refine_tls.S11 The [1][1] element of the screw-rotation tensor S. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. The trace of S is indeterminate by crystallography, and should be set to zero. pdbx_refine_tls.S11_esd The estimated standard deviation of attribute S[1][1] in category pdbx_refine_tls. pdbx_refine_tls.S12 The [1][2] element of the screw-rotation tensor S. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. If the origin is omitted, it is assumed to be the centre of reaction of the group, in which case S must be symmetric pdbx_refine_tls.S12_esd The estimated standard deviation of attribute S[1][2] in category pdbx_refine_tls. pdbx_refine_tls.S13 The [1][3] element of the screw-rotation tensor S. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. If the origin is omitted, it is assumed to be the centre of reaction of the group, in which case S must be symmetric pdbx_refine_tls.S13_esd The estimated standard deviation of attribute S[1][3] in category pdbx_refine_tls. pdbx_refine_tls.S21 The [2][1] element of the screw-rotation tensor S. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. If the origin is omitted, it is assumed to be the centre of reaction of the group, in which case S must be symmetric pdbx_refine_tls.S21_esd The estimated standard deviation of attribute S[2][1] in category pdbx_refine_tls. pdbx_refine_tls.S22 The [2][2] element of the screw-rotation tensor S. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. The trace of S is indeterminate by crystallography, and should be set to zero. pdbx_refine_tls.S22_esd The estimated standard deviation of attribute S[2][2] in category pdbx_refine_tls. pdbx_refine_tls.S23 The [2][3] element of the screw-rotation tensor S. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. If the origin is omitted, it is assumed to be the centre of reaction of the group, in which case S must be symmetric pdbx_refine_tls.S23_esd The estimated standard deviation of attribute S[2][3] in category pdbx_refine_tls. pdbx_refine_tls.S31 The [3][1] element of the screw-rotation tensor S. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. If the origin is omitted, it is assumed to be the centre of reaction of the group, in which case S must be symmetric pdbx_refine_tls.S31_esd The estimated standard deviation of attribute S[3][1] in category pdbx_refine_tls. pdbx_refine_tls.S32 The [3][2] element of the screw-rotation tensor S. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. If the origin is omitted, it is assumed to be the centre of reaction of the group, in which case S must be symmetric pdbx_refine_tls.S32_esd The estimated standard deviation of attribute S[3][2] in category pdbx_refine_tls. pdbx_refine_tls.S33 The [3][3] element of the screw-rotation tensor S. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. The trace of S is indeterminate by crystallography, and should be set to zero. pdbx_refine_tls.S33_esd The estimated standard deviation of attribute S[3][3] in category pdbx_refine_tls. pdbx_refine_tls.T11 The [1][1] element of the translation tensor T. This should be given in the same coordinate frame and units as the corresponding anisotropic displacement parameters. pdbx_refine_tls.T11_esd The estimated standard deviation of attribute T[1][1] in category pdbx_refine_tls. pdbx_refine_tls.T12 The [1][2] element of the translation tensor T. This should be given in the same coordinate frame and units as the corresponding anisotropic displacement parameters. pdbx_refine_tls.T12_esd The estimated standard deviation of attribute T[1][2] in category pdbx_refine_tls. pdbx_refine_tls.T13 The [1][3] element of the translation tensor T. This should be given in the same coordinate frame and units as the corresponding anisotropic displacement parameters. pdbx_refine_tls.T13_esd The estimated standard deviation of attribute T[1][3] in category pdbx_refine_tls. pdbx_refine_tls.T22 The [2][2] element of the translation tensor T. This should be given in the same coordinate frame and units as the corresponding anisotropic displacement parameters. pdbx_refine_tls.T22_esd The estimated standard deviation of attribute T[2][2] in category pdbx_refine_tls. pdbx_refine_tls.T23 The [2][3] element of the translation tensor T. This should be given in the same coordinate frame and units as the corresponding anisotropic displacement parameters. pdbx_refine_tls.T23_esd The estimated standard deviation of attribute T[2][3] in category pdbx_refine_tls. pdbx_refine_tls.T33 The [3][3] element of the translation tensor T. This should be given in the same coordinate frame and units as the corresponding anisotropic displacement parameters. pdbx_refine_tls.T33_esd The estimated standard deviation of attribute T[3][3] in category pdbx_refine_tls. pdbx_refine_tls.details A description of the TLS group, such as a domain name or a chemical group name. Chain A catalytic domain Chain A Tyr 56 side chain refined fitted The method by which the TLS parameters were obtained. pdbx_refine_tls.origin_x The x coordinate in angstroms of the origin to which the TLS parameters are referred, specified according to a set of orthogonal Cartesian axes related to the cell axes as given in attribute Cartn_transform_axes. in category atom_sites If the origin is omitted, it is assumed to be the centre of reaction of the group, in which case S must be symmetric pdbx_refine_tls.origin_y The y coordinate in angstroms of the origin to which the TLS parameters are referred, specified according to a set of orthogonal Cartesian axes related to the cell axes as given in attribute Cartn_transform_axes. in category atom_sites If the origin is omitted, it is assumed to be the centre of reaction of the group, in which case S must be symmetric pdbx_refine_tls.origin_z The z coordinate in angstroms of the origin to which the TLS parameters are referred, specified according to a set of orthogonal Cartesian axes related to the cell axes as given in attribute Cartn_transform_axes. in category atom_sites If the origin is omitted, it is assumed to be the centre of reaction of the group, in which case S must be symmetric pdbx_refine_tls.pdbx_refine_id This data item uniquely identifies a refinement within an entry. attribute pdbx_refine_id in category pdbx_refine_tls can be used to distinguish the results of joint refinements. pdbx_refine_tls.id The value of attribute id in category pdbx_refine_tls must uniquely identify a record in the PDBX_REFINE_TLS list. Note that this item need not be a number; it can be any unique identifier. 1 A 0 pdbx_refine_tls_group Data items in the PDBX_REFINE_TLS_GROUP category record details about a fragment of a TLS group. Properties of the TLS group are recorded in PDBX_REFINE_TLS 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 1 0 1 0 1 1 pdbx_refine_tls_groupCategory This property indicates that datablock has a category holder pdbx_refine_tls_groupCategory. pdbx_refine_tls_groupCategory This property indicates that pdbx_refine_tls_groupCategory. has a category pdbx_refine_tls_group. pdbx_refine_tls_groupItem Abstract datatype property for pdbx_refine_tls_group items. reference_to_pdbx_refine_tls_group cross-reference to pdbx_refine_tls_group. referenced_by_pdbx_refine_tls_group cross-reference from pdbx_refine_tls_group. pdbx_refine_tls_group.beg_PDB_ins_code A component of the identifier for the residue at which the TLS fragment range begins. This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. pdbx_refine_tls_group.beg_auth_asym_id A component of the identifier for the residue at which the TLS fragment range begins. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. O 2B3 pdbx_refine_tls_group.beg_auth_seq_id A component of the identifier for the residue at which the TLS fragment range begins. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. 1 5A pdbx_refine_tls_group.beg_label_asym_id A component of the identifier for the residue at which the TLS fragment range begins. This data item is a pointer to attribute id in category struct_asym in the STRUCT_ASYM category. O 2B3 pdbx_refine_tls_group.beg_label_seq_id A component of the identifier for the residue at which the TLS fragment range begins. 1 303 pdbx_refine_tls_group.end_PDB_ins_code A component of the identifier for the residue at which the TLS fragment range ends. This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. pdbx_refine_tls_group.end_auth_asym_id A component of the identifier for the residue at which the TLS fragment range ends. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. O 2B3 pdbx_refine_tls_group.end_auth_seq_id A component of the identifier for the residue at which the TLS fragment range ends. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. 1 5A pdbx_refine_tls_group.end_label_asym_id A component of the identifier for the residue at which the TLS fragment range ends. This data item is a pointer to attribute id in category struct_asym in the STRUCT_ASYM category. O 2B3 pdbx_refine_tls_group.end_label_seq_id A component of the identifier for the residue at which the TLS fragment range ends. 1 303 pdbx_refine_tls_group.pdbx_refine_id This data item uniquely identifies a refinement within an entry. attribute pdbx_refine_id in category pdbx_refine_tls_group can be used to distinguish the results of joint refinements. pdbx_refine_tls_group.refine_tls_id This data item is a pointer to attribute id in category pdbx_refine_tls in the REFINE_TLS category. pdbx_refine_tls_group.selection A qualification of the subset of atoms in the specified range included in the TLS fragment. all atoms in specified range all main chain atoms only mnc side chain atoms only sdc pdbx_refine_tls_group.selection_details A text description of subset of atoms included included in the TLS fragment. pdbx_refine_tls_group.id The value of attribute id in category pdbx_refine_tls_group must uniquely identify a record in the REFINE_TLS_GROUP list for a particular refinement. Note that this item need not be a number; it can be any unique identifier. 1 A 0 pdbx_refln_signal_binning The binning of the per-reflection signal generated by the software specified by attribute pdbx_signal_software_id. in category reflns If any reflections have a signal >= to the highest threshold specified, an additional bin should be inferred to hold them. Examples 1 - based on an internal STARANISO run <PDBx:pdbx_refln_signal_binningCategory> <PDBx:pdbx_refln_signal_binning ordinal="1"> <PDBx:upper_threshold>1.20</PDBx:upper_threshold> </PDBx:pdbx_refln_signal_binning> <PDBx:pdbx_refln_signal_binning ordinal="2"> <PDBx:upper_threshold>7.22</PDBx:upper_threshold> </PDBx:pdbx_refln_signal_binning> <PDBx:pdbx_refln_signal_binning ordinal="3"> <PDBx:upper_threshold>19.00</PDBx:upper_threshold> </PDBx:pdbx_refln_signal_binning> <PDBx:pdbx_refln_signal_binning ordinal="4"> <PDBx:upper_threshold>36.81</PDBx:upper_threshold> </PDBx:pdbx_refln_signal_binning> <PDBx:pdbx_refln_signal_binning ordinal="5"> <PDBx:upper_threshold>48.87</PDBx:upper_threshold> </PDBx:pdbx_refln_signal_binning> <PDBx:pdbx_refln_signal_binning ordinal="6"> <PDBx:upper_threshold>53.84</PDBx:upper_threshold> </PDBx:pdbx_refln_signal_binning> <PDBx:pdbx_refln_signal_binning ordinal="7"> <PDBx:upper_threshold>57.69</PDBx:upper_threshold> </PDBx:pdbx_refln_signal_binning> </PDBx:pdbx_refln_signal_binningCategory> 1 1 1 pdbx_refln_signal_binningCategory This property indicates that datablock has a category holder pdbx_refln_signal_binningCategory. pdbx_refln_signal_binningCategory This property indicates that pdbx_refln_signal_binningCategory. has a category pdbx_refln_signal_binning. pdbx_refln_signal_binningItem Abstract datatype property for pdbx_refln_signal_binning items. reference_to_pdbx_refln_signal_binning cross-reference to pdbx_refln_signal_binning. referenced_by_pdbx_refln_signal_binning cross-reference from pdbx_refln_signal_binning. pdbx_refln_signal_binning.upper_threshold The upper (exclusive) threshold of the bin. pdbx_refln_signal_binning.ordinal The ordinal number of the bin, ordered from lowest signal to highest. 0 pdbx_reflns_twin Details decribing crystallographic twinning. Example 1 - <PDBx:pdbx_reflns_twinCategory> <PDBx:pdbx_reflns_twin crystal_id="1" diffrn_id="1" operator="h,-h-k,-l"> <PDBx:fraction>.43</PDBx:fraction> <PDBx:mean_F_square_over_mean_F2>.84</PDBx:mean_F_square_over_mean_F2> <PDBx:mean_I2_over_mean_I_square>1.3</PDBx:mean_I2_over_mean_I_square> <PDBx:type>merohedral</PDBx:type> </PDBx:pdbx_reflns_twin> </PDBx:pdbx_reflns_twinCategory> 0 1 1 1 0 1 0 1 0 1 1 1 1 pdbx_reflns_twinCategory This property indicates that datablock has a category holder pdbx_reflns_twinCategory. pdbx_reflns_twinCategory This property indicates that pdbx_reflns_twinCategory. has a category pdbx_reflns_twin. pdbx_reflns_twinItem Abstract datatype property for pdbx_reflns_twin items. reference_to_pdbx_reflns_twin cross-reference to pdbx_reflns_twin. referenced_by_pdbx_reflns_twin cross-reference from pdbx_reflns_twin. pdbx_reflns_twin.domain_id An identifier for the twin domain. pdbx_reflns_twin.fraction The twin fraction or twin factor represents a quantitative parameter for the crystal twinning. The value 0 represents no twinning, < 0.5 partial twinning, = 0.5 for perfect twinning. pdbx_reflns_twin.mean_F_square_over_mean_F2 The ideal statistics for twinned crystals. The values calculated with the acentric data are given below. Statistic Untwinned data Perfect twinned data <I^2>/<I>^2 2.0 1.5 <F>^2/<F^2> 0.785 0.865 References: Yeates, T.O. (1997) Methods in Enzymology 276, 344-358. Detecting and Overcoming Crystal Twinning. and information from the following on-line sites: CNS site http://cns.csb.yale.edu/v1.1/ CCP4 site http://www.ccp4.ac.uk/dist/html/detwin.html SHELX site http://shelx.uni-ac.gwdg.de/~rherbst/twin.html pdbx_reflns_twin.mean_I2_over_mean_I_square The ideal statistics for twinned crystals. The values calculated with the acentric data are given below. Statistic Untwinned data Perfect twinned data <I^2>/<I>^2 2.0 1.5 <F>^2/<F^2> 0.785 0.865 References: Yeates, T.O. (1997) Methods in Enzymology 276, 344-358. Detecting and Overcoming Crystal Twinning. and information from the following on-line sites: CNS site http://cns.csb.yale.edu/v1.1/ CCP4 site http://www.ccp4.ac.uk/dist/html/detwin.html SHELX site http://shelx.uni-ac.gwdg.de/~rherbst/twin.html merohedral hemihedral non-merohedral pseudo-merohedral epitaxial tetartohedral There are two types of twinning: merohedral or hemihedral non-merohedral or epitaxial For merohedral twinning the diffraction patterns from the different domains are completely superimposable. Hemihedral twinning is a special case of merohedral twinning. It only involves two distinct domains. Pseudo-merohedral twinning is a subclass merohedral twinning in which lattice is coincidentally superimposable. In the case of non-merohedral or epitaxial twinning the reciprocal lattices do not superimpose exactly. In this case the diffraction pattern consists of two (or more) interpenetrating lattices, which can in principle be separated. pdbx_reflns_twin.crystal_id The crystal identifier. A reference to attribute id in category exptl_crystal in category EXPTL_CRYSTAL. pdbx_reflns_twin.diffrn_id The diffraction data set identifier. A reference to attribute id in category diffrn in category DIFFRN. pdbx_reflns_twin.operator The possible merohedral or hemihedral twinning operators for different point groups are: True point group Twin operation hkl related to 3 2 along a,b h,-h-k,-l 2 along a*,b* h+k,-k,-l 2 along c -h,-k,l 4 2 along a,b,a*,b* h,-k,-l 6 2 along a,b,a*,b* h,-h-k,-l 321 2 along a*,b*,c -h,-k,l 312 2 along a,b,c -h,-k,l 23 4 along a,b,c k,-h,l References: Yeates, T.O. (1997) Methods in Enzymology 276, 344-358. Detecting and Overcoming Crystal Twinning. and information from the following on-line sites: CNS site http://cns.csb.yale.edu/v1.1/ CCP4 site http://www.ccp4.ac.uk/dist/html/detwin.html SHELX site http://shelx.uni-ac.gwdg.de/~rherbst/twin.html h,-h-k,-l h+k,-k,-l -h,-k,l h,-k,-l k,-h,l 0 pdbx_related_exp_data_set Data items in the PDBX_RELATED_DATA_SET category record references to experimental data sets related to the entry. Example 1 - <PDBx:pdbx_related_exp_data_setCategory> <PDBx:pdbx_related_exp_data_set ordinal="1"> <PDBx:data_reference>10.000/10002/image_data/cif</PDBx:data_reference> <PDBx:data_set_type>diffraction image data</PDBx:data_set_type> <PDBx:details>imgCIF data set containing 500 frames</PDBx:details> <PDBx:metadata_reference>10.000/10002/image_data/txt</PDBx:metadata_reference> </PDBx:pdbx_related_exp_data_set> </PDBx:pdbx_related_exp_data_setCategory> 1 1 1 1 0 1 0 1 1 pdbx_related_exp_data_setCategory This property indicates that datablock has a category holder pdbx_related_exp_data_setCategory. pdbx_related_exp_data_setCategory This property indicates that pdbx_related_exp_data_setCategory. has a category pdbx_related_exp_data_set. pdbx_related_exp_data_setItem Abstract datatype property for pdbx_related_exp_data_set items. reference_to_pdbx_related_exp_data_set cross-reference to pdbx_related_exp_data_set. referenced_by_pdbx_related_exp_data_set cross-reference from pdbx_related_exp_data_set. pdbx_related_exp_data_set.data_reference A DOI reference to the related data set. 10.000/10002/image_data/cif pdbx_related_exp_data_set.data_set_type The type of the experimenatal data set. diffraction image data NMR free induction decay data pdbx_related_exp_data_set.details Additional details describing the content of the related data set and its application to the current investigation. pdbx_related_exp_data_set.metadata_reference A DOI reference to the metadata decribing the related data set. 10.000/10002/image_data/txt pdbx_related_exp_data_set.ordinal Ordinal identifier for each related experimental data set. 0 pdbx_remediation_atom_site_mapping Data items in the PDBX_REMEDIATION_ATOM_SITE_MAPPING category records mapping information between selected molecular entities that have been chemically redefined. The prior and current atom nomenclature is tabulated in this category. Example component QUA <PDBx:pdbx_remediation_atom_site_mappingCategory> <PDBx:pdbx_remediation_atom_site_mapping id="1"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:auth_alt_id xsi:nil="true" /> <PDBx:auth_asym_id>C</PDBx:auth_asym_id> <PDBx:auth_atom_id>O12</PDBx:auth_atom_id> <PDBx:auth_comp_id>QUA</PDBx:auth_comp_id> <PDBx:auth_seq_id>7</PDBx:auth_seq_id> <PDBx:group_PDB>HETATM</PDBx:group_PDB> <PDBx:label_alt_id xsi:nil="true" /> <PDBx:label_asym_id>C</PDBx:label_asym_id> <PDBx:label_atom_id>O12</PDBx:label_atom_id> <PDBx:label_comp_id>QUA</PDBx:label_comp_id> <PDBx:label_seq_id>0</PDBx:label_seq_id> <PDBx:pdbx_align>1</PDBx:pdbx_align> <PDBx:pre_PDB_ins_code xsi:nil="true" /> <PDBx:pre_auth_alt_id xsi:nil="true" /> <PDBx:pre_auth_asym_id>C</PDBx:pre_auth_asym_id> <PDBx:pre_auth_atom_id>O12</PDBx:pre_auth_atom_id> <PDBx:pre_auth_comp_id>QUA</PDBx:pre_auth_comp_id> <PDBx:pre_auth_seq_id>7</PDBx:pre_auth_seq_id> <PDBx:pre_group_PDB>HETATM</PDBx:pre_group_PDB> <PDBx:pre_pdbx_align>1</PDBx:pre_pdbx_align> </PDBx:pdbx_remediation_atom_site_mapping> <PDBx:pdbx_remediation_atom_site_mapping id="2"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:auth_alt_id xsi:nil="true" /> <PDBx:auth_asym_id>C</PDBx:auth_asym_id> <PDBx:auth_atom_id>C11</PDBx:auth_atom_id> <PDBx:auth_comp_id>QUA</PDBx:auth_comp_id> <PDBx:auth_seq_id>7</PDBx:auth_seq_id> <PDBx:group_PDB>HETATM</PDBx:group_PDB> <PDBx:label_alt_id xsi:nil="true" /> <PDBx:label_asym_id>C</PDBx:label_asym_id> <PDBx:label_atom_id>C11</PDBx:label_atom_id> <PDBx:label_comp_id>QUA</PDBx:label_comp_id> <PDBx:label_seq_id>0</PDBx:label_seq_id> <PDBx:pdbx_align>1</PDBx:pdbx_align> <PDBx:pre_PDB_ins_code xsi:nil="true" /> <PDBx:pre_auth_alt_id xsi:nil="true" /> <PDBx:pre_auth_asym_id>C</PDBx:pre_auth_asym_id> <PDBx:pre_auth_atom_id>C11</PDBx:pre_auth_atom_id> <PDBx:pre_auth_comp_id>QUA</PDBx:pre_auth_comp_id> <PDBx:pre_auth_seq_id>7</PDBx:pre_auth_seq_id> <PDBx:pre_group_PDB>HETATM</PDBx:pre_group_PDB> <PDBx:pre_pdbx_align>1</PDBx:pre_pdbx_align> </PDBx:pdbx_remediation_atom_site_mapping> </PDBx:pdbx_remediation_atom_site_mappingCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 pdbx_remediation_atom_site_mappingCategory This property indicates that datablock has a category holder pdbx_remediation_atom_site_mappingCategory. pdbx_remediation_atom_site_mappingCategory This property indicates that pdbx_remediation_atom_site_mappingCategory. has a category pdbx_remediation_atom_site_mapping. pdbx_remediation_atom_site_mappingItem Abstract datatype property for pdbx_remediation_atom_site_mapping items. reference_to_pdbx_remediation_atom_site_mapping cross-reference to pdbx_remediation_atom_site_mapping. referenced_by_pdbx_remediation_atom_site_mapping cross-reference from pdbx_remediation_atom_site_mapping. pdbx_remediation_atom_site_mapping.PDB_ins_code Optional atom_site identifier. This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. pdbx_remediation_atom_site_mapping.auth_alt_id A component of the current atom_site identifier labeling alternate locations. pdbx_remediation_atom_site_mapping.auth_asym_id A component of the current atom_site identifier. This data item corresponds to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_remediation_atom_site_mapping.auth_atom_id A component of the current atom_site identifier. This data item corrresponds to attribute auth_atom_id in category atom_site in the ATOM_SITE category. pdbx_remediation_atom_site_mapping.auth_comp_id A component of the current atom_site identifier. This data item corresponds to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_remediation_atom_site_mapping.auth_seq_id A component of the current atom_site identifier. This data item corresponds to attribute auth_seq_id in category atom_site in the ATOM_SITE category. ATOM HETATM The PDB group of atoms to which the atom site belongs. pdbx_remediation_atom_site_mapping.label_alt_id A component of the atom_site identifier. This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. pdbx_remediation_atom_site_mapping.label_asym_id A component of the atom_site identifier. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. pdbx_remediation_atom_site_mapping.label_atom_id A component of the atom_site identifier. This data item is a pointer to attribute label_atom_id in category atom_site in the ATOM_SITE category. pdbx_remediation_atom_site_mapping.label_comp_id A component of the atom_site identifier. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. pdbx_remediation_atom_site_mapping.label_seq_id A component of the atom_site identifier. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. pdbx_remediation_atom_site_mapping.occupancy The fraction of the atom type present at the current atom site. pdbx_remediation_atom_site_mapping.pdbx_align An optional alignment flag. pdbx_remediation_atom_site_mapping.pre_PDB_ins_code A component of the prior atom_site identifier. This data item corresponds to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. pdbx_remediation_atom_site_mapping.pre_auth_alt_id A component of the prior atom_site identifier. This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. pdbx_remediation_atom_site_mapping.pre_auth_asym_id A component of the prior atom_site identifier. This data item corresponds to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_remediation_atom_site_mapping.pre_auth_atom_id A component of the prior atom_site identifier. This data item corrresponds to attribute auth_atom_id in category atom_site in the ATOM_SITE category. pdbx_remediation_atom_site_mapping.pre_auth_comp_id A component of the prior atom_site identifier. This data item corresponds to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_remediation_atom_site_mapping.pre_auth_seq_id A component of the prior atom_site identifier. This data item corresponds to attribute auth_seq_id in category atom_site in the ATOM_SITE category. ATOM HETATM A component of the prior atom_site identifier. This item corresponds to the PDB group of atoms to which the atom site belongs. pdbx_remediation_atom_site_mapping.pre_occupancy The fraction of the atom type present for the prior atom site. pdbx_remediation_atom_site_mapping.pre_pdbx_align An optional alignment flag. pdbx_remediation_atom_site_mapping.id The value of pdbx_remediation_atom_site_mapping.id must uniquely identify a record in the PDBX_REMEDIATION_ATOM_SITE_MAPPING list. Note that this item need not be a number; it can be any unique identifier. 0 pdbx_rmch_outlier Data items in the PDBX_RMCH_OUTLIER category list the residues with torsion angles outside the expected Ramachandran regions. This is a completely derived category. Do not edit. 0 1 1 1 1 1 1 1 0 1 0 1 0 1 1 1 1 1 1 1 1 pdbx_rmch_outlierCategory This property indicates that datablock has a category holder pdbx_rmch_outlierCategory. pdbx_rmch_outlierCategory This property indicates that pdbx_rmch_outlierCategory. has a category pdbx_rmch_outlier. pdbx_rmch_outlierItem Abstract datatype property for pdbx_rmch_outlier items. reference_to_pdbx_rmch_outlier cross-reference to pdbx_rmch_outlier. referenced_by_pdbx_rmch_outlier cross-reference from pdbx_rmch_outlier. pdbx_rmch_outlier.auth_PDB_insert_id Identifier of the residue This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. pdbx_rmch_outlier.auth_asym_id Identifier of the residue This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_rmch_outlier.auth_comp_id Identifier of the residue This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_rmch_outlier.auth_seq_id Identifier of the residue This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_rmch_outlier.label_asym_id Identifier of the residue. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. pdbx_rmch_outlier.label_comp_id Identifier of the residue. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. pdbx_rmch_outlier.label_seq_id Identifier of the residue. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. pdbx_rmch_outlier.model_id The model number for the given residue pdbx_rmch_outlier.phi The phi value that for the residue that lies outside normal regions of the Rammachandran plot pdbx_rmch_outlier.psi The Psi value that for the residue that lies outside of the normal region of the rammachandran plot pdbx_rmch_outlier.id The value of attribute id in category pdbx_rmch_outlier must uniquely identify each item in the PDBX_RMCH_OUTLIER list. This is an integer serial number. 0 pdbx_rms_devs_cov_by_monomer Data items in the PDBX_RMS_DEVS_COV_BY_MONOMER record the RMS deviations covalent geometry for each momoner relative to small molecule crystal standards. Example 1 - <PDBx:pdbx_rms_devs_cov_by_monomerCategory> <PDBx:pdbx_rms_devs_cov_by_monomer id="1"> <PDBx:auth_asym_id>A</PDBx:auth_asym_id> <PDBx:auth_seq_id>1</PDBx:auth_seq_id> <PDBx:label_asym_id>A</PDBx:label_asym_id> <PDBx:label_comp_id>A</PDBx:label_comp_id> <PDBx:label_seq_id>1</PDBx:label_seq_id> <PDBx:model_id xsi:nil="true" /> <PDBx:num_bonds>12</PDBx:num_bonds> <PDBx:rms_bonds>0.05</PDBx:rms_bonds> </PDBx:pdbx_rms_devs_cov_by_monomer> </PDBx:pdbx_rms_devs_cov_by_monomerCategory> 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 pdbx_rms_devs_cov_by_monomerCategory This property indicates that datablock has a category holder pdbx_rms_devs_cov_by_monomerCategory. pdbx_rms_devs_cov_by_monomerCategory This property indicates that pdbx_rms_devs_cov_by_monomerCategory. has a category pdbx_rms_devs_cov_by_monomer. pdbx_rms_devs_cov_by_monomerItem Abstract datatype property for pdbx_rms_devs_cov_by_monomer items. reference_to_pdbx_rms_devs_cov_by_monomer cross-reference to pdbx_rms_devs_cov_by_monomer. referenced_by_pdbx_rms_devs_cov_by_monomer cross-reference from pdbx_rms_devs_cov_by_monomer. pdbx_rms_devs_cov_by_monomer.auth_asym_id This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_rms_devs_cov_by_monomer.auth_seq_id This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_rms_devs_cov_by_monomer.label_asym_id This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. pdbx_rms_devs_cov_by_monomer.label_comp_id This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. pdbx_rms_devs_cov_by_monomer.label_seq_id This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. pdbx_rms_devs_cov_by_monomer.model_id The model number pdbx_rms_devs_cov_by_monomer.num_angles Total number of angles in calculation of attribute rms_angles in category pdbx_rms_devs_cov_by_monomer. pdbx_rms_devs_cov_by_monomer.num_bonds Total number of bonds in calculation of attribute rms_bonds in category pdbx_rms_devs_cov_by_monomer. pdbx_rms_devs_cov_by_monomer.rms_angles RMS deviation for all angles in this monomer relative to small molecule crystal standards. pdbx_rms_devs_cov_by_monomer.rms_bonds RMS deviation for all bonds in this monomer relative to small molecule crystal standards. pdbx_rms_devs_cov_by_monomer.id The value of attribute id in category pdbx_rms_devs_cov_by_monomer must uniquely identify each item in the PDBX_RMS_DEVS_COV_BY_MONOMER list. This is an integer serial number. 0 pdbx_rms_devs_covalent Data items in the PDBX_RMS_DEVS_COVALENT record the summary RMS deviations for nucleic acid covalent geometry relative to small molecule crystal standards. Example 1 - <PDBx:pdbx_rms_devs_covalentCategory> <PDBx:pdbx_rms_devs_covalent entry_id="1ABC"> <PDBx:num_bonds>100</PDBx:num_bonds> <PDBx:rms_bonds>0.89</PDBx:rms_bonds> </PDBx:pdbx_rms_devs_covalent> </PDBx:pdbx_rms_devs_covalentCategory> 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 pdbx_rms_devs_covalentCategory This property indicates that datablock has a category holder pdbx_rms_devs_covalentCategory. pdbx_rms_devs_covalentCategory This property indicates that pdbx_rms_devs_covalentCategory. has a category pdbx_rms_devs_covalent. pdbx_rms_devs_covalentItem Abstract datatype property for pdbx_rms_devs_covalent items. reference_to_pdbx_rms_devs_covalent cross-reference to pdbx_rms_devs_covalent. referenced_by_pdbx_rms_devs_covalent cross-reference from pdbx_rms_devs_covalent. pdbx_rms_devs_covalent.num_angles Total number of angles in calculation of attribute rms_angles in category pdbx_rms_devs_covalent. pdbx_rms_devs_covalent.num_angles_base Total number of base angles in calculation of attribute rms_angles_base in category pdbx_rms_devs_covalent. pdbx_rms_devs_covalent.num_angles_phosphate Total number of sugar angles in calculation of attribute rms_angles_phosphate in category pdbx_rms_devs_covalent. pdbx_rms_devs_covalent.num_angles_sugar Total number of sugar angles in calculation of attribute rms_angles_sugar in category pdbx_rms_devs_covalent. pdbx_rms_devs_covalent.num_bonds Total number of bonds in calculation of attribute rms_bonds in category pdbx_rms_devs_covalent. pdbx_rms_devs_covalent.num_bonds_base Total number of base bonds in calculation of attribute rms_bonds_base in category pdbx_rms_devs_covalent. pdbx_rms_devs_covalent.num_bonds_phosphate Total number of sugar bonds in calculation of attribute rms_bonds_phosphate in category pdbx_rms_devs_covalent. pdbx_rms_devs_covalent.num_bonds_sugar Total number of sugar bonds in calculation of attribute rms_bonds_sugar in category pdbx_rms_devs_covalent. pdbx_rms_devs_covalent.rms_angles Total RMS deviation for all angles in entry relative to small molecule crystal standards. pdbx_rms_devs_covalent.rms_angles_base Total RMS deviation for all base angles in entry relative to small molecule crystal standards. pdbx_rms_devs_covalent.rms_angles_phosphate Total RMS deviation for all phosphate angles in entry relative to small molecule crystal standards. pdbx_rms_devs_covalent.rms_angles_sugar Total RMS deviation for all sugar angles in entry relative to small molecule crystal standards. pdbx_rms_devs_covalent.rms_bonds Total RMS deviation for all bonds in entry relative to small molecule crystal standards. pdbx_rms_devs_covalent.rms_bonds_base Total RMS deviation for all base bonds in entry relative to small molecule crystal standards. pdbx_rms_devs_covalent.rms_bonds_phosphate Total RMS deviation for all phosphate bonds in entry relative to small molecule crystal standards. pdbx_rms_devs_covalent.rms_bonds_sugar Total RMS deviation for all sugar bonds in entry relative to small molecule crystal standards. pdbx_rms_devs_covalent.entry_id Pointer to the entry id. 0 pdbx_robot_system The details about each robotic system used to collect data for this project. 0 1 0 1 0 1 1 pdbx_robot_systemCategory This property indicates that datablock has a category holder pdbx_robot_systemCategory. pdbx_robot_systemCategory This property indicates that pdbx_robot_systemCategory. has a category pdbx_robot_system. pdbx_robot_systemItem Abstract datatype property for pdbx_robot_system items. reference_to_pdbx_robot_system cross-reference to pdbx_robot_system. referenced_by_pdbx_robot_system cross-reference from pdbx_robot_system. pdbx_robot_system.manufacturer The name of the manufacturer of the robotic system. pdbx_robot_system.model The model of the robotic system. pdbx_robot_system.type The type of robotic system used for in the production pathway. pdbx_robot_system.id Assign a numerical ID to each instrument. 0 pdbx_seq_map_depositor_info Data items in the PDBX_SEQ_MAP_DEPOSITOR_INFO record the details about the mapping sample and coordinate sequences. Example 1 - <PDBx:pdbx_seq_map_depositor_infoCategory> <PDBx:pdbx_seq_map_depositor_info auth_asym_id="A" entity_id="1"> <PDBx:one_letter_code>AAAAAAAAAAAAAAAAA</PDBx:one_letter_code> <PDBx:one_letter_code_mod>AAAAAAAAAAAAAAAAA</PDBx:one_letter_code_mod> </PDBx:pdbx_seq_map_depositor_info> </PDBx:pdbx_seq_map_depositor_infoCategory> 1 1 0 1 1 1 pdbx_seq_map_depositor_infoCategory This property indicates that datablock has a category holder pdbx_seq_map_depositor_infoCategory. pdbx_seq_map_depositor_infoCategory This property indicates that pdbx_seq_map_depositor_infoCategory. has a category pdbx_seq_map_depositor_info. pdbx_seq_map_depositor_infoItem Abstract datatype property for pdbx_seq_map_depositor_info items. reference_to_pdbx_seq_map_depositor_info cross-reference to pdbx_seq_map_depositor_info. referenced_by_pdbx_seq_map_depositor_info cross-reference from pdbx_seq_map_depositor_info. pdbx_seq_map_depositor_info.one_letter_code Coordinate sequence expressed as string of one-letter residue codes. pdbx_seq_map_depositor_info.one_letter_code_mod Coordinate sequence expressed as string of one-letter residue codes with nonstandard residues expressed as 3-letter codes in parentheses. pdbx_seq_map_depositor_info.auth_asym_id This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_seq_map_depositor_info.entity_id This data item is a pointer to attribute entity_id in category entity_poly in the ENTITY_POLY category. 0 pdbx_sequence_annotation PDBX_SEQUENCE_ANNOTATION holds internal details about molecular sequences described in the context of PDB chains. <PDBx:pdbx_sequence_annotationCategory> <PDBx:pdbx_sequence_annotation pdb_chain_id="A"> <PDBx:ncbi_taxid>188000</PDBx:ncbi_taxid> </PDBx:pdbx_sequence_annotation> </PDBx:pdbx_sequence_annotationCategory> 1 1 1 pdbx_sequence_annotationCategory This property indicates that datablock has a category holder pdbx_sequence_annotationCategory. pdbx_sequence_annotationCategory This property indicates that pdbx_sequence_annotationCategory. has a category pdbx_sequence_annotation. pdbx_sequence_annotationItem Abstract datatype property for pdbx_sequence_annotation items. reference_to_pdbx_sequence_annotation cross-reference to pdbx_sequence_annotation. referenced_by_pdbx_sequence_annotation cross-reference from pdbx_sequence_annotation. pdbx_sequence_annotation.ncbi_taxid NCBI TaxID pdbx_sequence_annotation.pdb_chain_id PDB chain ID. 0 pdbx_sequence_pattern Data items in the PDBX_SEQUENCE_PATTERN category record the number of occurences of common step sequence patterns (e.g. AA, CG, AT). Example 1 - <PDBx:pdbx_sequence_patternCategory> <PDBx:pdbx_sequence_pattern label_asym_id="A" sequence_pattern="GC"> <PDBx:pattern_count>2</PDBx:pattern_count> </PDBx:pdbx_sequence_pattern> <PDBx:pdbx_sequence_pattern label_asym_id="B" sequence_pattern="GC"> <PDBx:pattern_count>2</PDBx:pattern_count> </PDBx:pdbx_sequence_pattern> </PDBx:pdbx_sequence_patternCategory> 0 1 1 1 1 1 pdbx_sequence_patternCategory This property indicates that datablock has a category holder pdbx_sequence_patternCategory. pdbx_sequence_patternCategory This property indicates that pdbx_sequence_patternCategory. has a category pdbx_sequence_pattern. pdbx_sequence_patternItem Abstract datatype property for pdbx_sequence_pattern items. reference_to_pdbx_sequence_pattern cross-reference to pdbx_sequence_pattern. referenced_by_pdbx_sequence_pattern cross-reference from pdbx_sequence_pattern. pdbx_sequence_pattern.auth_asym_id The identifier of the author asym_id of the strand containing the sequence pattern. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_sequence_pattern.pattern_count Number of occurences of the sequence pattern within the named strand. pdbx_sequence_pattern.label_asym_id The identifier of the asym_id of the strand containing the sequence pattern. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. pdbx_sequence_pattern.sequence_pattern Sequence singlet or doublet. 0 pdbx_sequence_range Data items in the PDBX_SEQUENCE_RANGE category identify the beginning and ending points of polypeptide sequence segments. Example 1 - <PDBx:pdbx_sequence_rangeCategory> <PDBx:pdbx_sequence_range beg_label_alt_id="A" beg_label_asym_id="A" beg_label_comp_id="PRO" beg_label_seq_id="1" end_label_alt_id="A" end_label_asym_id="A" end_label_comp_id="GLY" end_label_seq_id="29" seq_range_id="s1"></PDBx:pdbx_sequence_range> <PDBx:pdbx_sequence_range beg_label_alt_id="A" beg_label_asym_id="D" beg_label_comp_id="PRO" beg_label_seq_id="91" end_label_alt_id="A" end_label_asym_id="D" end_label_comp_id="GLY" end_label_seq_id="119" seq_range_id="s2"></PDBx:pdbx_sequence_range> </PDBx:pdbx_sequence_rangeCategory> 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 1 1 1 1 1 1 pdbx_sequence_rangeCategory This property indicates that datablock has a category holder pdbx_sequence_rangeCategory. pdbx_sequence_rangeCategory This property indicates that pdbx_sequence_rangeCategory. has a category pdbx_sequence_range. pdbx_sequence_rangeItem Abstract datatype property for pdbx_sequence_range items. reference_to_pdbx_sequence_range cross-reference to pdbx_sequence_range. referenced_by_pdbx_sequence_range cross-reference from pdbx_sequence_range. pdbx_sequence_range.beg_auth_asym_id A component of the identifier for the monomer at which this segment of the sequence range begins. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_sequence_range.beg_auth_comp_id A component of the identifier for the monomer at which this segment of the sequence range begins. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_sequence_range.beg_auth_seq_id A component of the identifier for the monomer at which this segment of the sequence range begins. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_sequence_range.end_auth_asym_id A component of the identifier for the monomer at which this segment of the sequence range ends. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_sequence_range.end_auth_comp_id A component of the identifier for the monomer at which this segment of the sequence range ends. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_sequence_range.end_auth_seq_id A component of the identifier for the monomer at which this segment of the sequence range ends. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_sequence_range.beg_label_alt_id A component of the identifier for the monomer at which this segment of the sequence range begins. This data item is a pointer to attribute id in category atom_sites_alt in the ATOM_SITES_ALT category. pdbx_sequence_range.beg_label_asym_id A component of the identifier for the monomer at which this segment of the sequence range begins. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. pdbx_sequence_range.beg_label_comp_id A component of the identifier for the monomer at which this segment of the sequence range begins. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. pdbx_sequence_range.beg_label_seq_id A component of the identifier for the monomer at which this segment of the sequence range begins. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. pdbx_sequence_range.end_label_alt_id A component of the identifier for the monomer at which this segment of the sequence range ends. This data item is a pointer to attribute id in category atom_sites_alt in the ATOM_SITES_ALT category. pdbx_sequence_range.end_label_asym_id A component of the identifier for the monomer at which this segment of the sequence range ends. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. pdbx_sequence_range.end_label_comp_id A component of the identifier for the monomer at which this segment of the sequence range ends. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. pdbx_sequence_range.end_label_seq_id A component of the identifier for the monomer at which this segment of the sequence range ends. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. pdbx_sequence_range.seq_range_id This data item is an identifier for a sequence range. 0 pdbx_serial_crystallography_data_reduction Data items in the PDBX_SERIAL_CRYSTALLOGRAPHY_DATA_REDUCTION category record details about data processing that are unique to XFEL experiments. These will compliment data recorded in category pdbx_diffrn_merge_stat. Example 1 <PDBx:pdbx_serial_crystallography_data_reductionCategory> <PDBx:pdbx_serial_crystallography_data_reduction diffrn_id="1"> <PDBx:crystal_hits>1797503</PDBx:crystal_hits> <PDBx:frames_indexed>578620</PDBx:frames_indexed> <PDBx:frames_total>7324430</PDBx:frames_total> </PDBx:pdbx_serial_crystallography_data_reduction> </PDBx:pdbx_serial_crystallography_data_reductionCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 pdbx_serial_crystallography_data_reductionCategory This property indicates that datablock has a category holder pdbx_serial_crystallography_data_reductionCategory. pdbx_serial_crystallography_data_reductionCategory This property indicates that pdbx_serial_crystallography_data_reductionCategory. has a category pdbx_serial_crystallography_data_reduction. pdbx_serial_crystallography_data_reductionItem Abstract datatype property for pdbx_serial_crystallography_data_reduction items. reference_to_pdbx_serial_crystallography_data_reduction cross-reference to pdbx_serial_crystallography_data_reduction. referenced_by_pdbx_serial_crystallography_data_reduction cross-reference from pdbx_serial_crystallography_data_reduction. pdbx_serial_crystallography_data_reduction.crystal_hits For experiments in which samples are provided in a continuous stream, the total number of frames collected in which the crystal was hit. 1200 5750 pdbx_serial_crystallography_data_reduction.droplet_hits For experiments in which samples are provided in a continuous stream, the total number of frames collected in which a droplet was hit. 1200 5750 pdbx_serial_crystallography_data_reduction.frame_hits For experiments in which samples are provided in a continuous stream, the total number of data frames collected in which the sample was hit. 1200 5750 pdbx_serial_crystallography_data_reduction.frames_failed_index For experiments in which samples are provided in a continuous stream, the total number of data frames collected that contained a "hit" but failed to index. 1200 5750 pdbx_serial_crystallography_data_reduction.frames_indexed For experiments in which samples are provided in a continuous stream, the total number of data frames collected that were indexed. 1200 5750 pdbx_serial_crystallography_data_reduction.frames_total The total number of data frames collected for this data set. 20 100 pdbx_serial_crystallography_data_reduction.lattices_indexed For experiments in which samples are provided in a continuous stream, the total number of lattices indexed. 1200 5750 pdbx_serial_crystallography_data_reduction.lattices_merged For experiments in which samples are provided in a continuous stream, the total number of crystal lattices that were merged in the final dataset. Can be less than frames_indexed depending on filtering during merging or can be more than frames_indexed if there are multiple lattices. per frame. 1200 5750 pdbx_serial_crystallography_data_reduction.xfel_pulse_events For FEL experiments, the number of pulse events in the dataset. pdbx_serial_crystallography_data_reduction.xfel_run_numbers For FEL experiments, in which data collection was performed in batches, indicates which subset of the data collected were used in producing this dataset. pdbx_serial_crystallography_data_reduction.diffrn_id The data item is a pointer to attribute id in category diffrn in the DIFFRN category. 1 0 pdbx_serial_crystallography_measurement Data items in the PDBX_SERIAL_CRYSTALLOGRAPHY_MEASUREMENT category record details the beam that is impinging on the sample Example 1 <PDBx:pdbx_serial_crystallography_measurementCategory> <PDBx:pdbx_serial_crystallography_measurement diffrn_id="1"> <PDBx:collection_time_total>16.95</PDBx:collection_time_total> <PDBx:focal_spot_size>1.8</PDBx:focal_spot_size> <PDBx:photons_per_pulse>0.17</PDBx:photons_per_pulse> <PDBx:pulse_duration>45</PDBx:pulse_duration> </PDBx:pdbx_serial_crystallography_measurement> </PDBx:pdbx_serial_crystallography_measurementCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 pdbx_serial_crystallography_measurementCategory This property indicates that datablock has a category holder pdbx_serial_crystallography_measurementCategory. pdbx_serial_crystallography_measurementCategory This property indicates that pdbx_serial_crystallography_measurementCategory. has a category pdbx_serial_crystallography_measurement. pdbx_serial_crystallography_measurementItem Abstract datatype property for pdbx_serial_crystallography_measurement items. reference_to_pdbx_serial_crystallography_measurement cross-reference to pdbx_serial_crystallography_measurement. referenced_by_pdbx_serial_crystallography_measurement cross-reference from pdbx_serial_crystallography_measurement. pdbx_serial_crystallography_measurement.collection_time_total The total number of hours required to measure this data set. 120.0 pdbx_serial_crystallography_measurement.collimation The collimation or type of focusing optics applied to the radiation. Kirkpatrick-Baez mirrors Beryllium compound refractive lenses Fresnel zone plates pdbx_serial_crystallography_measurement.focal_spot_size The focal spot size of the beam impinging on the sample (micrometres squared). pdbx_serial_crystallography_measurement.photons_per_pulse The photons per pulse measured in (tera photons (10^(12)^)/pulse units). pdbx_serial_crystallography_measurement.pulse_duration The average duration (femtoseconds) of the pulse energy measured at the sample. pdbx_serial_crystallography_measurement.pulse_energy The energy/pulse of the X-ray pulse impacting the sample measured in microjoules. pdbx_serial_crystallography_measurement.pulse_photon_energy The photon energy of the X-ray pulse measured in KeV. pdbx_serial_crystallography_measurement.source_distance The distance from source to the sample along the optical axis (metres). pdbx_serial_crystallography_measurement.source_size The dimension of the source beam measured at the source (micrometres squared). pdbx_serial_crystallography_measurement.xfel_pulse_repetition_rate For FEL experiments, the pulse repetition rate measured in cycles per seconds. pdbx_serial_crystallography_measurement.diffrn_id The data item is a pointer to attribute id in category diffrn in the DIFFRN category. 1 0 pdbx_serial_crystallography_sample_delivery Data items in the PDBX_SERIAL_CRYSTALLOGRAPHY_SAMPLE_DELIVERY category record general details about the sample delivery Example 1 <PDBx:pdbx_serial_crystallography_sample_deliveryCategory> <PDBx:pdbx_serial_crystallography_sample_delivery diffrn_id="1"> <PDBx:description>LCP injector</PDBx:description> </PDBx:pdbx_serial_crystallography_sample_delivery> </PDBx:pdbx_serial_crystallography_sample_deliveryCategory> 0 1 1 1 1 pdbx_serial_crystallography_sample_deliveryCategory This property indicates that datablock has a category holder pdbx_serial_crystallography_sample_deliveryCategory. pdbx_serial_crystallography_sample_deliveryCategory This property indicates that pdbx_serial_crystallography_sample_deliveryCategory. has a category pdbx_serial_crystallography_sample_delivery. pdbx_serial_crystallography_sample_deliveryItem Abstract datatype property for pdbx_serial_crystallography_sample_delivery items. reference_to_pdbx_serial_crystallography_sample_delivery cross-reference to pdbx_serial_crystallography_sample_delivery. referenced_by_pdbx_serial_crystallography_sample_delivery cross-reference from pdbx_serial_crystallography_sample_delivery. pdbx_serial_crystallography_sample_delivery.description The description of the mechanism by which the specimen in placed in the path of the source. fixed target electrospin MESH CoMESH gas dynamic virtual nozzle LCP injector addressable microarray fixed target injection The description of the mechanism by which the specimen in placed in the path of the source. pdbx_serial_crystallography_sample_delivery.diffrn_id The data item is a pointer to attribute id in category diffrn in the DIFFRN category. 1 0 pdbx_serial_crystallography_sample_delivery_fixed_target Data items in the PDBX_SERIAL_CRYSTALLOGRAPHY_SAMPLE_DELIVERY_FIXED_TARGET category record details about sample delivery using a fixed taget. Example 1 <PDBx:pdbx_serial_crystallography_sample_delivery_fixed_targetCategory> <PDBx:pdbx_serial_crystallography_sample_delivery_fixed_target diffrn_id="1"> <PDBx:crystals_per_unit>7</PDBx:crystals_per_unit> <PDBx:sample_holding>mesh</PDBx:sample_holding> <PDBx:support_base>goniometer</PDBx:support_base> </PDBx:pdbx_serial_crystallography_sample_delivery_fixed_target> </PDBx:pdbx_serial_crystallography_sample_delivery_fixed_targetCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 pdbx_serial_crystallography_sample_delivery_fixed_targetCategory This property indicates that datablock has a category holder pdbx_serial_crystallography_sample_delivery_fixed_targetCategory. pdbx_serial_crystallography_sample_delivery_fixed_targetCategory This property indicates that pdbx_serial_crystallography_sample_delivery_fixed_targetCategory. has a category pdbx_serial_crystallography_sample_delivery_fixed_target. pdbx_serial_crystallography_sample_delivery_fixed_targetItem Abstract datatype property for pdbx_serial_crystallography_sample_delivery_fixed_target items. reference_to_pdbx_serial_crystallography_sample_delivery_fixed_target cross-reference to pdbx_serial_crystallography_sample_delivery_fixed_target. referenced_by_pdbx_serial_crystallography_sample_delivery_fixed_target cross-reference from pdbx_serial_crystallography_sample_delivery_fixed_target. pdbx_serial_crystallography_sample_delivery_fixed_target.crystals_per_unit The number of crystals per dropplet or pore in fixed target pdbx_serial_crystallography_sample_delivery_fixed_target.description For a fixed target sample, a description of sample preparation pdbx_serial_crystallography_sample_delivery_fixed_target.details Any details pertinent to the fixed sample target pdbx_serial_crystallography_sample_delivery_fixed_target.motion_control Device used to control movement of the fixed sample DMC-4080 pdbx_serial_crystallography_sample_delivery_fixed_target.sample_dehydration_prevention Method to prevent dehydration of sample seal humidifed gas flash freezing pdbx_serial_crystallography_sample_delivery_fixed_target.sample_holding For a fixed target sample, mechanism to hold sample in the beam mesh loop grid pdbx_serial_crystallography_sample_delivery_fixed_target.sample_solvent The sample solution content and concentration pdbx_serial_crystallography_sample_delivery_fixed_target.sample_unit_size Size of pore in grid supporting sample. Diameter or length in micrometres, e.g. pore diameter pdbx_serial_crystallography_sample_delivery_fixed_target.support_base Type of base holding the support goniometer pdbx_serial_crystallography_sample_delivery_fixed_target.velocity_horizontal Velocity of sample horizontally relative to a perpendicular beam in millimetres/second pdbx_serial_crystallography_sample_delivery_fixed_target.velocity_vertical Velocity of sample vertically relative to a perpendicular beam in millimetres/second pdbx_serial_crystallography_sample_delivery_fixed_target.diffrn_id The data item is a pointer to attribute id in category diffrn in the DIFFRN category. 1 0 pdbx_serial_crystallography_sample_delivery_injection Data items in the PDBX_SERIAL_CRYSTALLOGRAPHY_SAMPLE_DELIVERY_INJECTION category record details about sample delivery by injection Example 1 <PDBx:pdbx_serial_crystallography_sample_delivery_injectionCategory> <PDBx:pdbx_serial_crystallography_sample_delivery_injection diffrn_id="1"> <PDBx:carrier_solvent>liquid</PDBx:carrier_solvent> <PDBx:description>microextrusion injector</PDBx:description> <PDBx:flow_rate>0.22</PDBx:flow_rate> <PDBx:injector_diameter>50</PDBx:injector_diameter> </PDBx:pdbx_serial_crystallography_sample_delivery_injection> </PDBx:pdbx_serial_crystallography_sample_delivery_injectionCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 pdbx_serial_crystallography_sample_delivery_injectionCategory This property indicates that datablock has a category holder pdbx_serial_crystallography_sample_delivery_injectionCategory. pdbx_serial_crystallography_sample_delivery_injectionCategory This property indicates that pdbx_serial_crystallography_sample_delivery_injectionCategory. has a category pdbx_serial_crystallography_sample_delivery_injection. pdbx_serial_crystallography_sample_delivery_injectionItem Abstract datatype property for pdbx_serial_crystallography_sample_delivery_injection items. reference_to_pdbx_serial_crystallography_sample_delivery_injection cross-reference to pdbx_serial_crystallography_sample_delivery_injection. referenced_by_pdbx_serial_crystallography_sample_delivery_injection cross-reference from pdbx_serial_crystallography_sample_delivery_injection. pdbx_serial_crystallography_sample_delivery_injection.carrier_solvent For continuous sample flow experiments, the carrier buffer used to move the sample into the beam. Should include protein concentration. LCP grease liquid pdbx_serial_crystallography_sample_delivery_injection.crystal_concentration For continuous sample flow experiments, the concentration of crystals in the solution being injected. The concentration is measured in million crystals/ml. pdbx_serial_crystallography_sample_delivery_injection.description For continuous sample flow experiments, a description of the injector used to move the sample into the beam. microextrusion injector pdbx_serial_crystallography_sample_delivery_injection.filter_size The size of filter in micrometres in filtering crystals pdbx_serial_crystallography_sample_delivery_injection.flow_rate For continuous sample flow experiments, the flow rate of solution being injected measured in ul/min. pdbx_serial_crystallography_sample_delivery_injection.injector_diameter For continuous sample flow experiments, the diameter of the injector in micrometres. pdbx_serial_crystallography_sample_delivery_injection.injector_nozzle The type of nozzle to deliver and focus sample jet gas GDVN pdbx_serial_crystallography_sample_delivery_injection.injector_pressure For continuous sample flow experiments, the mean pressure in kilopascals at which the sample is injected into the beam. pdbx_serial_crystallography_sample_delivery_injection.injector_temperature For continuous sample flow experiments, the temperature in Kelvins of the speciman injected. This may be different from the temperature of the sample. pdbx_serial_crystallography_sample_delivery_injection.jet_diameter Diameter in micrometres of jet stream of sample delivery pdbx_serial_crystallography_sample_delivery_injection.power_by Sample deliver driving force, e.g. Gas, Electronic Potential syringe gas electronic potential pdbx_serial_crystallography_sample_delivery_injection.preparation Details of crystal growth and preparation of the crystals Crystals transfered to carrier solvent at room temperature pdbx_serial_crystallography_sample_delivery_injection.diffrn_id The data item is a pointer to attribute id in category diffrn in the DIFFRN category. 1 0 pdbx_sifts_unp_segments pdbx_sifts_unp_segments describes residue-range based cross-references specific to UniProt. Example 1 - <PDBx:pdbx_sifts_unp_segmentsCategory> <PDBx:pdbx_sifts_unp_segments asym_id="A" entity_id="1" instance_id="1" segment_id="1" unp_acc="A0A5J6CYR6"> <PDBx:best_mapping>Y</PDBx:best_mapping> <PDBx:identity>0.95</PDBx:identity> <PDBx:seq_id_end>260</PDBx:seq_id_end> <PDBx:seq_id_start>26</PDBx:seq_id_start> <PDBx:unp_end>238</PDBx:unp_end> <PDBx:unp_start>2</PDBx:unp_start> </PDBx:pdbx_sifts_unp_segments> </PDBx:pdbx_sifts_unp_segmentsCategory> 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 pdbx_sifts_unp_segmentsCategory This property indicates that datablock has a category holder pdbx_sifts_unp_segmentsCategory. pdbx_sifts_unp_segmentsCategory This property indicates that pdbx_sifts_unp_segmentsCategory. has a category pdbx_sifts_unp_segments. pdbx_sifts_unp_segmentsItem Abstract datatype property for pdbx_sifts_unp_segments items. reference_to_pdbx_sifts_unp_segments cross-reference to pdbx_sifts_unp_segments. referenced_by_pdbx_sifts_unp_segments cross-reference from pdbx_sifts_unp_segments. Y N This code indicates whether the SIFTS UniProt accession and residue range was the best-scoring sequence match. pdbx_sifts_unp_segments.identity The identity score reports on the sequence identity for the sequence defined by the entity start and end range compared to the sequence defined by start and end range of the related UniProt accession. pdbx_sifts_unp_segments.seq_id_end The sequence position in the entity or biological unit described in the data block at which the UniProt alignment ends. This data item is a pointer to attribute num in category entity_poly_seq in the ENTITY_POLY_SEQ category. pdbx_sifts_unp_segments.seq_id_start The sequence position in the entity or biological unit described in the data block at which the UniProt alignment begins. pdbx_sifts_unp_segments.unp_end The sequence position in the related UniProt entry at which the mapping alignment ends. pdbx_sifts_unp_segments.unp_start The sequence position in the related UniProt entry at which the mapping alignment begins. pdbx_sifts_unp_segments.asym_id This data item is a pointer to attribute id in category struct_asym in the STRUCT_ASYM category. 1 A 2B3 pdbx_sifts_unp_segments.entity_id This data item is a pointer to attribute entity_id in category entity_poly_seq in the ENTITY_POLY_SEQ category. pdbx_sifts_unp_segments.instance_id The UniProt instance identifier. pdbx_sifts_unp_segments.segment_id The UniProt segment defined by the external database. pdbx_sifts_unp_segments.unp_acc The UniProt accession code related to the SIFTS segment mapping. 0 pdbx_sifts_xref_db pdbx_sifts_xref_db describes residue-level cross-references to external databases. Example 1 - <PDBx:pdbx_sifts_xref_dbCategory> <PDBx:pdbx_sifts_xref_db asym_id="A" entity_id="1" seq_id="254" seq_id_ordinal="1"> <PDBx:mh_id>1</PDBx:mh_id> <PDBx:mon_id>ILE</PDBx:mon_id> <PDBx:mon_id_one_letter_code>I</PDBx:mon_id_one_letter_code> <PDBx:observed>1</PDBx:observed> <PDBx:res_type xsi:nil="true" /> <PDBx:unp_acc>P00720</PDBx:unp_acc> <PDBx:unp_instance_id>1</PDBx:unp_instance_id> <PDBx:unp_num>50</PDBx:unp_num> <PDBx:unp_res>I</PDBx:unp_res> <PDBx:unp_segment_id>1</PDBx:unp_segment_id> <PDBx:xref_db_acc>PF14843</PDBx:xref_db_acc> <PDBx:xref_db_instance_id>1</PDBx:xref_db_instance_id> <PDBx:xref_db_name>Pfam</PDBx:xref_db_name> <PDBx:xref_db_segment_id>1</PDBx:xref_db_segment_id> <PDBx:xref_domain_name xsi:nil="true" /> </PDBx:pdbx_sifts_xref_db> </PDBx:pdbx_sifts_xref_dbCategory> 0 1 1 1 1 1 1 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 1 pdbx_sifts_xref_dbCategory This property indicates that datablock has a category holder pdbx_sifts_xref_dbCategory. pdbx_sifts_xref_dbCategory This property indicates that pdbx_sifts_xref_dbCategory. has a category pdbx_sifts_xref_db. pdbx_sifts_xref_dbItem Abstract datatype property for pdbx_sifts_xref_db items. reference_to_pdbx_sifts_xref_db cross-reference to pdbx_sifts_xref_db. referenced_by_pdbx_sifts_xref_db cross-reference from pdbx_sifts_xref_db. pdbx_sifts_xref_db.mh_id An index value corresponding to the instance of microheterogeneity per residue pdbx_sifts_xref_db.mon_id This data item is an effective pointer to attribute mon_id in category entity_poly_seq. pdbx_sifts_xref_db.mon_id_one_letter_code Describes the standard polymer component of attribute mon_id in category pdbx_sifts_xref_db as one-letter code alanine A arginine R asparagine N aspartic acid D cysteine C glutamine Q glutamic acid E glycine G histidine H isoleucine I leucine L lysine K methionine M phenylalanine F proline P pyrrolysine O selenocysteine U serine S threonine T tryptophan W tyrosine Y valine V other X Y N Describes whether or not a reside has atomic coordinates in the corresponding model. pdbx_sifts_xref_db.res_type A description of the difference between the entity sequence position residue type and that in the mapped UniProt entry. engineered mutation cloning artifact variant expression tag insertion deletion chromophore linker conflict acetylation amidation initiating methionine modified residue microheterogeneity microheterogeneity/modified residue pdbx_sifts_xref_db.unp_acc The UniProt accession code for the mapped entry pdbx_sifts_xref_db.unp_instance_id The pdbx_sifts_xref_db UniProt instance ID refers to distinct UniProt residue mappings for a given position (i.e. the same segment, residue, asym, & entity). pdbx_sifts_xref_db.unp_num The sequence position of the UniProt entry that corresponds to the residue mapping. pdbx_sifts_xref_db.unp_res Describes the residue type, in one-letter code, at the corresponding residue position of the related UniProt match alanine A arginine R asparagine N aspartic acid D cysteine C glutamine Q glutamic acid E glycine G histidine H isoleucine I leucine L lysine K methionine M phenylalanine F proline P selenocysteine U serine S threonine T tryptophan W tyrosine Y valine V other X pdbx_sifts_xref_db.unp_segment_id The pdbx_sifts_xref_db UniProt segment ID refers to the distinct contiguous residue-range segments with a UniProt residue mapping. pdbx_sifts_xref_db.xref_db_acc The accession code related to the additional external database entry. pdbx_sifts_xref_db.xref_db_instance_id The instance identifier defined by the external database. pdbx_sifts_xref_db.xref_db_name The name of additional external databases with residue level mapping. pdbx_sifts_xref_db.xref_db_segment_id The pdbx_sifts_xref_db xref segment ID refers to a distinct contiguous residue-range segment for a mapping to a specific external database. pdbx_sifts_xref_db.xref_domain_name The domain name defined by the external database. pdbx_sifts_xref_db.asym_id This data item is a pointer to attribute id in category struct_asym in the STRUCT_ASYM category. 1 A 2B3 pdbx_sifts_xref_db.entity_id This data item is a pointer to attribute id in category entity in the ENTITY category. pdbx_sifts_xref_db.seq_id This data item is an effective pointer to attribute num in category entity_poly_seq in the ENTITY_POLY_SEQ category. pdbx_sifts_xref_db.seq_id_ordinal The value of pdbx_sifts_xref_db.seq_id_ordinal identifies a distinct residue specific cross-reference record in the _pdbx_sifts_xref_db category. 0 pdbx_sifts_xref_db_segments pdbx_sifts_xref_db_segments describes residue-range based cross-references to external databases. Example 1 - <PDBx:pdbx_sifts_xref_db_segmentsCategory> <PDBx:pdbx_sifts_xref_db_segments asym_id="A" entity_id="1" instance_id="1" segment_id="1" seq_id_end="252" seq_id_start="26" xref_db="SCOP2B" xref_db_acc="8102030"> <PDBx:domain_name>SF</PDBx:domain_name> </PDBx:pdbx_sifts_xref_db_segments> </PDBx:pdbx_sifts_xref_db_segmentsCategory> 0 1 1 1 1 1 1 1 1 1 pdbx_sifts_xref_db_segmentsCategory This property indicates that datablock has a category holder pdbx_sifts_xref_db_segmentsCategory. pdbx_sifts_xref_db_segmentsCategory This property indicates that pdbx_sifts_xref_db_segmentsCategory. has a category pdbx_sifts_xref_db_segments. pdbx_sifts_xref_db_segmentsItem Abstract datatype property for pdbx_sifts_xref_db_segments items. reference_to_pdbx_sifts_xref_db_segments cross-reference to pdbx_sifts_xref_db_segments. referenced_by_pdbx_sifts_xref_db_segments cross-reference from pdbx_sifts_xref_db_segments. pdbx_sifts_xref_db_segments.domain_name The domain name defined by the external database. pdbx_sifts_xref_db_segments.asym_id This data item is a pointer to attribute id in category struct_asym in the STRUCT_ASYM category. 1 A 2B3 pdbx_sifts_xref_db_segments.entity_id This data item is a pointer to attribute id in category entity in the ENTITY category. pdbx_sifts_xref_db_segments.instance_id The instance identifier defined by the external database. pdbx_sifts_xref_db_segments.segment_id The segment identifier defined by the external database. pdbx_sifts_xref_db_segments.seq_id_end The sequence position in the entity or biological unit described in the data block at which the segment alignment ends. This data item is a pointer to attribute num in category entity_poly_seq in the ENTITY_POLY_SEQ category. pdbx_sifts_xref_db_segments.seq_id_start The sequence position in the entity or biological unit described in the data block at which the segment alignment begins. This data item is a pointer to attribute num in category entity_poly_seq in the ENTITY_POLY_SEQ category. pdbx_sifts_xref_db_segments.xref_db The name of additional external databases with range level mapping. pdbx_sifts_xref_db_segments.xref_db_acc The accession code related to the external database entry. 0 pdbx_soln_scatter Data items in the PDBX_SOLN_SCATTER category record details about a solution scattering experiment Example 1 - based on PDB entry 1HAQ <PDBx:pdbx_soln_scatterCategory> <PDBx:pdbx_soln_scatter entry_id="1HAQ" id="1"> <PDBx:buffer_name>tris</PDBx:buffer_name> <PDBx:concentration_range>0.7 - 14</PDBx:concentration_range> <PDBx:detector_specific xsi:nil="true" /> <PDBx:detector_type>500-channel quadrant</PDBx:detector_type> <PDBx:max_mean_cross_sectional_radii_gyration>1.7</PDBx:max_mean_cross_sectional_radii_gyration> <PDBx:max_mean_cross_sectional_radii_gyration_esd>0.1</PDBx:max_mean_cross_sectional_radii_gyration_esd> <PDBx:mean_guiner_radius>11.1</PDBx:mean_guiner_radius> <PDBx:mean_guiner_radius_esd>0.4</PDBx:mean_guiner_radius_esd> <PDBx:min_mean_cross_sectional_radii_gyration>4.4</PDBx:min_mean_cross_sectional_radii_gyration> <PDBx:min_mean_cross_sectional_radii_gyration_esd>0.2</PDBx:min_mean_cross_sectional_radii_gyration_esd> <PDBx:num_time_frames>10</PDBx:num_time_frames> <PDBx:protein_length>40</PDBx:protein_length> <PDBx:sample_pH xsi:nil="true" /> <PDBx:source_beamline>2.1</PDBx:source_beamline> <PDBx:source_beamline_instrument xsi:nil="true" /> <PDBx:source_class>synchrotron</PDBx:source_class> <PDBx:source_type>SRS BEAMLINE 2.1</PDBx:source_type> <PDBx:temperature>288</PDBx:temperature> <PDBx:type>x-ray</PDBx:type> </PDBx:pdbx_soln_scatter> <PDBx:pdbx_soln_scatter entry_id="1HAQ" id="2"> <PDBx:buffer_name>PBS in 99.9&#37; D2O</PDBx:buffer_name> <PDBx:concentration_range>0.4 - 9.6</PDBx:concentration_range> <PDBx:detector_specific xsi:nil="true" /> <PDBx:detector_type>area</PDBx:detector_type> <PDBx:max_mean_cross_sectional_radii_gyration>1.51</PDBx:max_mean_cross_sectional_radii_gyration> <PDBx:max_mean_cross_sectional_radii_gyration_esd>0.06</PDBx:max_mean_cross_sectional_radii_gyration_esd> <PDBx:mean_guiner_radius>11.3</PDBx:mean_guiner_radius> <PDBx:mean_guiner_radius_esd>0.4</PDBx:mean_guiner_radius_esd> <PDBx:min_mean_cross_sectional_radii_gyration>3.9</PDBx:min_mean_cross_sectional_radii_gyration> <PDBx:min_mean_cross_sectional_radii_gyration_esd>0.2</PDBx:min_mean_cross_sectional_radii_gyration_esd> <PDBx:num_time_frames xsi:nil="true" /> <PDBx:protein_length>37.0 - 39.0</PDBx:protein_length> <PDBx:sample_pH xsi:nil="true" /> <PDBx:source_beamline xsi:nil="true" /> <PDBx:source_beamline_instrument>D11, D22</PDBx:source_beamline_instrument> <PDBx:source_class>neutron source</PDBx:source_class> <PDBx:source_type>ILL</PDBx:source_type> <PDBx:temperature xsi:nil="true" /> <PDBx:type>neutron</PDBx:type> </PDBx:pdbx_soln_scatter> <PDBx:pdbx_soln_scatter entry_id="1HAQ" id="3"> <PDBx:buffer_name>PBS in 99.9&#37; D2O</PDBx:buffer_name> <PDBx:concentration_range>3.7, 6.1</PDBx:concentration_range> <PDBx:detector_specific xsi:nil="true" /> <PDBx:detector_type>AREA (TIME-OF-FLIGHT)</PDBx:detector_type> <PDBx:max_mean_cross_sectional_radii_gyration xsi:nil="true" /> <PDBx:max_mean_cross_sectional_radii_gyration_esd xsi:nil="true" /> <PDBx:mean_guiner_radius>11.7</PDBx:mean_guiner_radius> <PDBx:mean_guiner_radius_esd>0.5</PDBx:mean_guiner_radius_esd> <PDBx:min_mean_cross_sectional_radii_gyration xsi:nil="true" /> <PDBx:min_mean_cross_sectional_radii_gyration_esd xsi:nil="true" /> <PDBx:num_time_frames xsi:nil="true" /> <PDBx:protein_length>40.0</PDBx:protein_length> <PDBx:sample_pH xsi:nil="true" /> <PDBx:source_beamline>Pulsed Neutron</PDBx:source_beamline> <PDBx:source_beamline_instrument>LOQ</PDBx:source_beamline_instrument> <PDBx:source_class>neutron source</PDBx:source_class> <PDBx:source_type>ISIS</PDBx:source_type> <PDBx:temperature xsi:nil="true" /> <PDBx:type>neutron</PDBx:type> </PDBx:pdbx_soln_scatter> </PDBx:pdbx_soln_scatterCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 1 pdbx_soln_scatterCategory This property indicates that datablock has a category holder pdbx_soln_scatterCategory. pdbx_soln_scatterCategory This property indicates that pdbx_soln_scatterCategory. has a category pdbx_soln_scatter. pdbx_soln_scatterItem Abstract datatype property for pdbx_soln_scatter items. reference_to_pdbx_soln_scatter cross-reference to pdbx_soln_scatter. referenced_by_pdbx_soln_scatter cross-reference from pdbx_soln_scatter. pdbx_soln_scatter.buffer_name The name of the buffer used for the sample in the solution scattering experiment. acetic acid pdbx_soln_scatter.concentration_range The concentration range (mg/mL) of the complex in the sample used in the solution scattering experiment to determine the mean radius of structural elongation. 0.7 - 14 pdbx_soln_scatter.data_analysis_software_list A list of the software used in the data analysis SCTPL5 GNOM pdbx_soln_scatter.data_reduction_software_list A list of the software used in the data reduction OTOKO pdbx_soln_scatter.detector_specific The particular radiation detector. In general this will be a manufacturer, description, model number or some combination of these. pdbx_soln_scatter.detector_type The general class of the radiation detector. pdbx_soln_scatter.max_mean_cross_sectional_radii_gyration The maximum mean radius of structural elongation of the sample. In a given solute-solvent contrast, the radius of gyration R_G is a measure of structural elongation if the internal inhomogeneity of scattering densities has no effect. Guiner analysis at low Q give the R_G and the forward scattering at zero angle I(0). lnl(Q) = lnl(0) - R_G^2Q^2/3 where Q = 4(pi)sin(theta/lamda) 2theta = scattering angle lamda = wavelength The above expression is valid in a QR_G range for extended rod-like particles. The relative I(0)/c values ( where c = sample concentration) for sample measurements in a constant buffer for a single sample data session, gives the relative masses of the protein(s) studied when referenced against a standard. see: O.Glatter & O.Kratky, (1982). Editors of "Small angle X-ray Scattering, Academic Press, New York. O.Kratky. (1963). X-ray small angle scattering with substances of biological interest in diluted solutions. Prog. Biophys. Chem., 13, 105-173. G.D.Wignall & F.S.Bates, (1987). The small-angle approximation of X-ray and neutron scatter from rigid rods of non-uniform cross section and finite length. J.Appl. Crystallog., 18, 452-460. If the structure is elongated, the mean radius of gyration of the cross-sectional structure R_XS and the mean cross sectional intensity at zero angle [I(Q).Q]_Q->0 is obtained from ln[I(Q).Q] = ln[l(Q).(Q)]_Q->0 - ((R_XS)^2Q^2)/2 pdbx_soln_scatter.max_mean_cross_sectional_radii_gyration_esd The estimated standard deviation for the minimum mean radius of structural elongation of the sample. In a given solute-solvent contrast, the radius of gyration R_G is a measure of structural elongation if the internal inhomogeneity of scattering densities has no effect. Guiner analysis at low Q give the R_G and the forward scattering at zero angle I(0). lnl(Q) = lnl(0) - R_G^2Q^2/3 where Q = 4(pi)sin(theta/lamda) 2theta = scattering angle lamda = wavelength The above expression is valid in a QR_G range for extended rod-like particles. The relative I(0)/c values ( where c = sample concentration) for sample measurements in a constant buffer for a single sample data session, gives the relative masses of the protein(s) studied when referenced against a standard. see: O.Glatter & O.Kratky, (1982). Editors of "Small angle X-ray Scattering, Academic Press, New York. O.Kratky. (1963). X-ray small angle scattering with substances of biological interest in diluted solutions. Prog. Biophys. Chem., 13, 105-173. G.D.Wignall & F.S.Bates, (1987). The small-angle approximation of X-ray and neutron scatter from rigid rods of non-uniform cross section and finite length. J.Appl. Crystallog., 18, 452-460. If the structure is elongated, the mean radius of gyration of the cross-sectional structure R_XS and the mean cross sectional intensity at zero angle [I(Q).Q]_Q->0 is obtained from ln[I(Q).Q] = ln[l(Q).(Q)]_Q->0 - ((R_XS)^2Q^2)/2 pdbx_soln_scatter.mean_guiner_radius The mean radius of structural elongation of the sample. In a given solute-solvent contrast, the radius of gyration R_G is a measure of structural elongation if the internal inhomogeneity of scattering densities has no effect. Guiner analysis at low Q gives the R_G and the forward scattering at zero angle I(0). lnl(Q) = lnl(0) - R_G^2Q^2/3 where Q = 4(pi)sin(theta/lamda) 2theta = scattering angle lamda = wavelength The above expression is valid in a QR_G range for extended rod-like particles. The relative I(0)/c values ( where c = sample concentration) for sample measurements in a constant buffer for a single sample data session, gives the relative masses of the protein(s) studied when referenced against a standard. see: O.Glatter & O.Kratky, (1982). Editors of "Small angle X-ray Scattering, Academic Press, New York. O.Kratky. (1963). X-ray small angle scattering with substances of biological interest in diluted solutions. Prog. Biophys. Chem., 13, 105-173. G.D.Wignall & F.S.Bates, (1987). The small-angle approximation of X-ray and neutron scatter from rigid rods of non-uniform cross section and finite length. J.Appl. Crystallog., 18, 452-460. If the structure is elongated, the mean radius of gyration of the cross-sectional structure R_XS and the mean cross sectional intensity at zero angle [I(Q).Q]_Q->0 is obtained from ln[I(Q).Q] = ln[l(Q).(Q)]_Q->0 - ((R_XS)^2Q^2)/2 pdbx_soln_scatter.mean_guiner_radius_esd The estimated standard deviation for the mean radius of structural elongation of the sample. In a given solute-solvent contrast, the radius of gyration R_G is a measure of structural elongation if the internal inhomogeneity of scattering densities has no effect. Guiner analysis at low Q give the R_G and the forward scattering at zero angle I(0). lnl(Q) = lnl(0) - R_G^2Q^2/3 where Q = 4(pi)sin(theta/lamda) 2theta = scattering angle lamda = wavelength The above expression is valid in a QR_G range for extended rod-like particles. The relative I(0)/c values ( where c = sample concentration) for sample measurements in a constant buffer for a single sample data session, gives the relative masses of the protein(s) studied when referenced against a standard. see: O.Glatter & O.Kratky, (1982). Editors of "Small angle X-ray Scattering, Academic Press, New York. O.Kratky. (1963). X-ray small angle scattering with substances of biological interest in diluted solutions. Prog. Biophys. Chem., 13, 105-173. G.D.Wignall & F.S.Bates, (1987). The small-angle approximation of X-ray and neutron scatter from rigid rods of non-uniform cross section and finite length. J.Appl. Crystallog., 18, 452-460. If the structure is elongated, the mean radius of gyration of the cross-sectional structure R_XS and the mean cross sectional intensity at zero angle [I(Q).Q]_Q->0 is obtained from ln[I(Q).Q] = ln[l(Q).(Q)]_Q->0 - ((R_XS)^2Q^2)/2 pdbx_soln_scatter.min_mean_cross_sectional_radii_gyration The minimum mean radius of structural elongation of the sample. In a given solute-solvent contrast, the radius of gyration R_G is a measure of structural elongation if the internal inhomogeneity of scattering densities has no effect. Guiner analysis at low Q give the R_G and the forward scattering at zero angle I(0). lnl(Q) = lnl(0) - R_G^2Q^2/3 where Q = 4(pi)sin(theta/lamda) 2theta = scattering angle lamda = wavelength The above expression is valid in a QR_G range for extended rod-like particles. The relative I(0)/c values ( where c = sample concentration) for sample measurements in a constant buffer for a single sample data session, gives the relative masses of the protein(s) studied when referenced against a standard. see: O.Glatter & O.Kratky, (1982). Editors of "Small angle X-ray Scattering, Academic Press, New York. O.Kratky. (1963). X-ray small angle scattering with substances of biological interest in diluted solutions. Prog. Biophys. Chem., 13, 105-173. G.D.Wignall & F.S.Bates, (1987). The small-angle approximation of X-ray and neutron scatter from rigid rods of non-uniform cross section and finite length. J.Appl. Crystallog., 18, 452-460. If the structure is elongated, the mean radius of gyration of the cross-sectional structure R_XS and the mean cross sectional intensity at zero angle [I(Q).Q]_Q->0 is obtained from ln[I(Q).Q] = ln[l(Q).(Q)]_Q->0 - ((R_XS)^2Q^2)/2 pdbx_soln_scatter.min_mean_cross_sectional_radii_gyration_esd The estimated standard deviation for the minimum mean radius of structural elongation of the sample. In a given solute-solvent contrast, the radius of gyration R_G is a measure of structural elongation if the internal inhomogeneity of scattering densities has no effect. Guiner analysis at low Q give the R_G and the forward scattering at zero angle I(0). lnl(Q) = lnl(0) - R_G^2Q^2/3 where Q = 4(pi)sin(theta/lamda) 2theta = scattering angle lamda = wavelength The above expression is valid in a QR_G range for extended rod-like particles. The relative I(0)/c values ( where c = sample concentration) for sample measurements in a constant buffer for a single sample data session, gives the relative masses of the protein(s) studied when referenced against a standard. see: O.Glatter & O.Kratky, (1982). Editors of "Small angle X-ray Scattering, Academic Press, New York. O.Kratky. (1963). X-ray small angle scattering with substances of biological interest in diluted solutions. Prog. Biophys. Chem., 13, 105-173. G.D.Wignall & F.S.Bates, (1987). The small-angle approximation of X-ray and neutron scatter from rigid rods of non-uniform cross section and finite length. J.Appl. Crystallog., 18, 452-460. If the structure is elongated, the mean radius of gyration of the cross-sectional structure R_XS and the mean cross sectional intensity at zero angle [I(Q).Q]_Q->0 is obtained from ln[I(Q).Q] = ln[l(Q).(Q)]_Q->0 - ((R_XS)^2Q^2)/2 pdbx_soln_scatter.num_time_frames The number of time frame solution scattering images used. pdbx_soln_scatter.protein_length The length (or range) of the protein sample under study. If the solution structure is approximated as an elongated elliptical cyclinder the length L is determined from, L = sqrt [12( (R_G)^2 - (R_XS)^2 ) ] The length should also be given by L = pi I(0) / [ I(Q).Q]_Q->0 pdbx_soln_scatter.sample_pH The pH value of the buffered sample. pdbx_soln_scatter.source_beamline The beamline name used for the experiment pdbx_soln_scatter.source_beamline_instrument The instrumentation used on the beamline pdbx_soln_scatter.source_class The general class of the radiation source. neutron source synchrotron pdbx_soln_scatter.source_type The make, model, name or beamline of the source of radiation. pdbx_soln_scatter.temperature The temperature in kelvins at which the experiment was conducted x-ray neutron modelling The type of solution scattering experiment carried out pdbx_soln_scatter.entry_id This data item is a pointer to attribute id in category entry in the ENTRY category. pdbx_soln_scatter.id The value of attribute id in category pdbx_soln_scatter must uniquely identify the sample in the category PDBX_SOLN_SCATTER 0 pdbx_soln_scatter_model Data items in the PDBX_SOLN_SCATTER_MODEL category record details about the homology model fitting to the solution scatter data. 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 pdbx_soln_scatter_modelCategory This property indicates that datablock has a category holder pdbx_soln_scatter_modelCategory. pdbx_soln_scatter_modelCategory This property indicates that pdbx_soln_scatter_modelCategory. has a category pdbx_soln_scatter_model. pdbx_soln_scatter_modelItem Abstract datatype property for pdbx_soln_scatter_model items. reference_to_pdbx_soln_scatter_model cross-reference to pdbx_soln_scatter_model. referenced_by_pdbx_soln_scatter_model cross-reference from pdbx_soln_scatter_model. pdbx_soln_scatter_model.conformer_selection_criteria A description of the conformer selection criteria used. The modelled scattering curves were assessed by calculation of the RG, RSX-1 and RXS-2 values in the same Q ranges used in the experimental Guinier fits. models were then ranked using a goodness-of-fit R-factor defined by analogy with protein crystallography and based on the experimental curves in the Q range extending to 1.4 nm-1. pdbx_soln_scatter_model.details A description of any additional details concerning the experiment. Homology models were built for the 17 SCR domains and energy minimisations were performed to improve the connectivity in the fh model. triantennary complex-type carbohydrate structures (MAN3GLCNAC6GAL3FUC3NEUNAC1) were added to each of the N-linked glycosylation sites. a library of linker peptide conformations was used in domain modelling constrained by the solution scattering fits. modelling with the scattering data was also carried out by rotational search methods. the x-ray and neutron scattering curve I(Q) was calculated assuming a uniform scattering density for the spheres using the debye equation as adapted to spheres. x-ray curves were calculated from the hydrated sphere models without corrections for wavelength spread or beam divergence, while these corrections were applied for the neutron curves but now using unhydrated models. pdbx_soln_scatter_model.entry_fitting_list A list of the entries used to fit the model to the scattering data PDB CODE 1HFI, 1HCC, 1HFH, 1VCC pdbx_soln_scatter_model.method A description of the methods used in the modelling Constrained scattering fitting of homology models pdbx_soln_scatter_model.num_conformers_calculated The number of model conformers calculated. pdbx_soln_scatter_model.num_conformers_submitted The number of model conformers submitted in the entry pdbx_soln_scatter_model.representative_conformer The index of the representative conformer among the submitted conformers for the entry pdbx_soln_scatter_model.software_author_list A list of the software authors MSI pdbx_soln_scatter_model.software_list A list of the software used in the modeeling INSIGHT II, HOMOLOGY, DISCOVERY, BIOPOLYMER, DELPHI pdbx_soln_scatter_model.id The value of attribute id in category pdbx_soln_scatter_model must uniquely identify the sample in the category PDBX_SOLN_SCATTER_MODEL pdbx_soln_scatter_model.scatter_id This data item is a pointer to attribute id in category pdbx_soln_scatter in the PDBX_SOLN_SCATTER category. 0 pdbx_solvent_atom_site_mapping Data items in the PDBX_SOLVENT_ATOM_SITE_MAPPING category records mapping information between solvent atoms before and after symmetry repositioning. Example - <PDBx:pdbx_solvent_atom_site_mappingCategory> <PDBx:pdbx_solvent_atom_site_mapping id="1"> <PDBx:Cartn_x xsi:nil="true" /> <PDBx:Cartn_y xsi:nil="true" /> <PDBx:Cartn_z xsi:nil="true" /> <PDBx:auth_alt_id xsi:nil="true" /> <PDBx:auth_asym_id xsi:nil="true" /> <PDBx:auth_atom_id xsi:nil="true" /> <PDBx:auth_comp_id xsi:nil="true" /> <PDBx:auth_seq_id xsi:nil="true" /> <PDBx:label_alt_id xsi:nil="true" /> <PDBx:label_asym_id xsi:nil="true" /> <PDBx:label_atom_id xsi:nil="true" /> <PDBx:label_comp_id xsi:nil="true" /> <PDBx:label_seq_id xsi:nil="true" /> <PDBx:pre_Cartn_x xsi:nil="true" /> <PDBx:pre_Cartn_y xsi:nil="true" /> <PDBx:pre_Cartn_z xsi:nil="true" /> <PDBx:pre_auth_alt_id xsi:nil="true" /> <PDBx:pre_auth_asym_id xsi:nil="true" /> <PDBx:pre_auth_atom_id xsi:nil="true" /> <PDBx:pre_auth_comp_id xsi:nil="true" /> <PDBx:pre_auth_seq_id xsi:nil="true" /> </PDBx:pdbx_solvent_atom_site_mapping> </PDBx:pdbx_solvent_atom_site_mappingCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 pdbx_solvent_atom_site_mappingCategory This property indicates that datablock has a category holder pdbx_solvent_atom_site_mappingCategory. pdbx_solvent_atom_site_mappingCategory This property indicates that pdbx_solvent_atom_site_mappingCategory. has a category pdbx_solvent_atom_site_mapping. pdbx_solvent_atom_site_mappingItem Abstract datatype property for pdbx_solvent_atom_site_mapping items. reference_to_pdbx_solvent_atom_site_mapping cross-reference to pdbx_solvent_atom_site_mapping. referenced_by_pdbx_solvent_atom_site_mapping cross-reference from pdbx_solvent_atom_site_mapping. pdbx_solvent_atom_site_mapping.Cartn_x The x atom-site coordinate of the solvent position in angstroms. pdbx_solvent_atom_site_mapping.Cartn_y The y atom-site coordinate of the solvent position in angstroms. pdbx_solvent_atom_site_mapping.Cartn_z The z atom-site coordinate of the solvent position in angstroms. pdbx_solvent_atom_site_mapping.PDB_ins_code Optional atom_site identifier. This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. pdbx_solvent_atom_site_mapping.auth_alt_id A component of the current atom_site identifier labeling alternate locations. pdbx_solvent_atom_site_mapping.auth_asym_id A component of the current atom_site identifier. This data item corresponds to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_solvent_atom_site_mapping.auth_atom_id A component of the current atom_site identifier. This data item corrresponds to attribute auth_atom_id in category atom_site in the ATOM_SITE category. pdbx_solvent_atom_site_mapping.auth_comp_id A component of the current atom_site identifier. This data item corresponds to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_solvent_atom_site_mapping.auth_seq_id A component of the current atom_site identifier. This data item corresponds to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_solvent_atom_site_mapping.label_alt_id A component of the atom_site identifier. This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. pdbx_solvent_atom_site_mapping.label_asym_id A component of the atom_site identifier. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. pdbx_solvent_atom_site_mapping.label_atom_id A component of the atom_site identifier. This data item is a pointer to attribute label_atom_id in category atom_site in the ATOM_SITE category. pdbx_solvent_atom_site_mapping.label_comp_id A component of the atom_site identifier. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. pdbx_solvent_atom_site_mapping.label_seq_id A component of the atom_site identifier. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. pdbx_solvent_atom_site_mapping.occupancy The fraction of the atom type present at the current atom site. pdbx_solvent_atom_site_mapping.pre_Cartn_x The prior x atom-site coordinate of the solvent position in angstroms. pdbx_solvent_atom_site_mapping.pre_Cartn_y The prior y atom-site coordinate of the solvent position in angstroms. pdbx_solvent_atom_site_mapping.pre_Cartn_z The prior z atom-site coordinate of the solvent position in angstroms. pdbx_solvent_atom_site_mapping.pre_PDB_ins_code A component of the prior atom_site identifier. This data item corresponds to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. pdbx_solvent_atom_site_mapping.pre_auth_alt_id A component of the prior atom_site identifier. This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. pdbx_solvent_atom_site_mapping.pre_auth_asym_id A component of the prior atom_site identifier. This data item corresponds to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_solvent_atom_site_mapping.pre_auth_atom_id A component of the prior atom_site identifier. This data item corrresponds to attribute auth_atom_id in category atom_site in the ATOM_SITE category. pdbx_solvent_atom_site_mapping.pre_auth_comp_id A component of the prior atom_site identifier. This data item corresponds to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_solvent_atom_site_mapping.pre_auth_seq_id A component of the prior atom_site identifier. This data item corresponds to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_solvent_atom_site_mapping.symmetry Describes the symmetry operation that should be applied to the target solvent atom 7th symm. posn.; +a on x; -b on y 7_645 pdbx_solvent_atom_site_mapping.symmetry_as_xyz The symmetry applied to the target solvent atom. The symmetry equivalent position is given in the 'xyz' representation. pdbx_solvent_atom_site_mapping.id The value of pdbx_solvent_atom_site_mapping.id must uniquely identify a record in the PDBX_SOLVENT_ATOM_SITE_MAPPING list. Note that this item need not be a number; it can be any unique identifier. 0 pdbx_solvent_info Data items in the PDBX_SOLVENT_INFO category are still used until the 'entity' categories are entered into the database, even though the information is repeated. Example 1 - based on NDB entry DDH048 <PDBx:pdbx_solvent_infoCategory> <PDBx:pdbx_solvent_info id="1"> <PDBx:name>water</PDBx:name> <PDBx:numb_per_asym_unit>22</PDBx:numb_per_asym_unit> </PDBx:pdbx_solvent_info> </PDBx:pdbx_solvent_infoCategory> 1 1 1 1 1 pdbx_solvent_infoCategory This property indicates that datablock has a category holder pdbx_solvent_infoCategory. pdbx_solvent_infoCategory This property indicates that pdbx_solvent_infoCategory. has a category pdbx_solvent_info. pdbx_solvent_infoItem Abstract datatype property for pdbx_solvent_info items. reference_to_pdbx_solvent_info cross-reference to pdbx_solvent_info. referenced_by_pdbx_solvent_info cross-reference from pdbx_solvent_info. pdbx_solvent_info.name Name of solvent. WATER pdbx_solvent_info.numb_per_asym_unit Number of solvent molecules per asymmetric unit. 22 pdbx_solvent_info.id Serial number. 1 0 pdbx_source Data item will still be used until the ENTITY category is fully adopted by NDBQuery. Example 1 - based on NDB entry BDL001 <PDBx:pdbx_sourceCategory> <PDBx:pdbx_source src_method="synthetic"></PDBx:pdbx_source> </PDBx:pdbx_sourceCategory> 1 pdbx_sourceCategory This property indicates that datablock has a category holder pdbx_sourceCategory. pdbx_sourceCategory This property indicates that pdbx_sourceCategory. has a category pdbx_source. pdbx_sourceItem Abstract datatype property for pdbx_source items. reference_to_pdbx_source cross-reference to pdbx_source. referenced_by_pdbx_source cross-reference from pdbx_source. pdbx_source.src_method Source of biological unit. Mostly: SYNTHETIC synthetic 0 pdbx_stereochemistry Data items in the PDBX_STEREOCHEMISTRY identify chiral centers and associated chiral volumes. 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 pdbx_stereochemistryCategory This property indicates that datablock has a category holder pdbx_stereochemistryCategory. pdbx_stereochemistryCategory This property indicates that pdbx_stereochemistryCategory. has a category pdbx_stereochemistry. pdbx_stereochemistryItem Abstract datatype property for pdbx_stereochemistry items. reference_to_pdbx_stereochemistry cross-reference to pdbx_stereochemistry. referenced_by_pdbx_stereochemistry cross-reference from pdbx_stereochemistry. pdbx_stereochemistry.angle_out_of_plane Out-of-plane angle for neighbor W pdbx_stereochemistry.auth_asym_id This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_stereochemistry.auth_seq_id This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_stereochemistry.label_alt_id This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. pdbx_stereochemistry.label_alt_id_u Alt_id for stereochemically related atom U. This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. pdbx_stereochemistry.label_alt_id_v Alt_id for stereochemically related atom V. This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. pdbx_stereochemistry.label_alt_id_w Alt_id for stereochemically related atom W. This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. pdbx_stereochemistry.label_asym_id This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. pdbx_stereochemistry.label_atom_id This data item is a pointer to attribute label_atom_id in category atom_site in the ATOM_SITE category. pdbx_stereochemistry.label_atom_id_u Stereochemically related atom U. This data item is a pointer to attribute label_atom_id in category atom_site in the ATOM_SITE category. pdbx_stereochemistry.label_atom_id_v Stereochemically related atom V. This data item is a pointer to attribute label_atom_id in category atom_site in the ATOM_SITE category. pdbx_stereochemistry.label_atom_id_w Stereochemically related atom W. This data item is a pointer to attribute label_atom_id in category atom_site in the ATOM_SITE category. pdbx_stereochemistry.label_comp_id This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. pdbx_stereochemistry.label_seq_id This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. pdbx_stereochemistry.model_id The model number for the given angle pdbx_stereochemistry.volume3 Chiral volume in degrees. (U x V) * W pdbx_stereochemistry.id The value of attribute id in category pdbx_stereochemistry must uniquely identify each item in the PDBX_STEREOCHEMISTRY list. This is an integer serial number. 0 pdbx_struct_assembly Data items in the PDBX_STRUCT_ASSEMBLY category record details about the structural elements that form macromolecular assemblies. Example 1 - <PDBx:pdbx_struct_assemblyCategory> <PDBx:pdbx_struct_assembly id="1"> <PDBx:details> The icosahedral virus particle.</PDBx:details> </PDBx:pdbx_struct_assembly> </PDBx:pdbx_struct_assemblyCategory> 1 1 0 1 0 1 0 1 1 pdbx_struct_assemblyCategory This property indicates that datablock has a category holder pdbx_struct_assemblyCategory. pdbx_struct_assemblyCategory This property indicates that pdbx_struct_assemblyCategory. has a category pdbx_struct_assembly. pdbx_struct_assemblyItem Abstract datatype property for pdbx_struct_assembly items. reference_to_pdbx_struct_assembly cross-reference to pdbx_struct_assembly. referenced_by_pdbx_struct_assembly cross-reference from pdbx_struct_assembly. pdbx_struct_assembly.details A description of special aspects of the macromolecular assembly. In the PDB, 'representative helical assembly', 'complete point assembly', 'complete icosahedral assembly', 'software_defined_assembly', 'author_defined_assembly', and 'author_and_software_defined_assembly' are considered "biologically relevant assemblies. The icosahedral virus particle. pdbx_struct_assembly.method_details Provides details of the method used to determine or compute the assembly. pdbx_struct_assembly.oligomeric_count The number of polymer molecules in the assembly. pdbx_struct_assembly.oligomeric_details Provides the details of the oligomeric state of the assembly. monomer octameric tetradecameric eicosameric 21-meric 60-meric 180-meric helical pdbx_struct_assembly.id The value of attribute id in category pdbx_struct_assembly must uniquely identify a record in the PDBX_STRUCT_ASSEMBLY list. 0 pdbx_struct_assembly_auth_classification Provides reason a particular assembly in pdbx_struct_assembly is of interest. Example 1 - <PDBx:pdbx_struct_assembly_auth_classificationCategory> <PDBx:pdbx_struct_assembly_auth_classification assembly_id="1"> <PDBx:reason_for_interest>biologically relevant</PDBx:reason_for_interest> </PDBx:pdbx_struct_assembly_auth_classification> <PDBx:pdbx_struct_assembly_auth_classification assembly_id="2"> <PDBx:reason_for_interest>designed</PDBx:reason_for_interest> </PDBx:pdbx_struct_assembly_auth_classification> </PDBx:pdbx_struct_assembly_auth_classificationCategory> 1 1 1 pdbx_struct_assembly_auth_classificationCategory This property indicates that datablock has a category holder pdbx_struct_assembly_auth_classificationCategory. pdbx_struct_assembly_auth_classificationCategory This property indicates that pdbx_struct_assembly_auth_classificationCategory. has a category pdbx_struct_assembly_auth_classification. pdbx_struct_assembly_auth_classificationItem Abstract datatype property for pdbx_struct_assembly_auth_classification items. reference_to_pdbx_struct_assembly_auth_classification cross-reference to pdbx_struct_assembly_auth_classification. referenced_by_pdbx_struct_assembly_auth_classification cross-reference from pdbx_struct_assembly_auth_classification. biologically relevant crystal packing designed undetermined Provides the reason that a particular assembly is being studied pdbx_struct_assembly_auth_classification.assembly_id This item references an assembly in pdbx_struct_assembly 0 pdbx_struct_assembly_auth_evidence Provides author supplied evidentiary support for assemblies in pdbx_struct_assembly. Example 1 - <PDBx:pdbx_struct_assembly_auth_evidenceCategory> <PDBx:pdbx_struct_assembly_auth_evidence assembly_id="1" id="1"> <PDBx:details xsi:nil="true" /> <PDBx:experimental_support>cross-linking</PDBx:experimental_support> </PDBx:pdbx_struct_assembly_auth_evidence> <PDBx:pdbx_struct_assembly_auth_evidence assembly_id="1" id="2"> <PDBx:details>Elutes as a dimer</PDBx:details> <PDBx:experimental_support>gel filtration</PDBx:experimental_support> </PDBx:pdbx_struct_assembly_auth_evidence> <PDBx:pdbx_struct_assembly_auth_evidence assembly_id="2" id="3"> <PDBx:details xsi:nil="true" /> <PDBx:experimental_support>cross-linking</PDBx:experimental_support> </PDBx:pdbx_struct_assembly_auth_evidence> </PDBx:pdbx_struct_assembly_auth_evidenceCategory> 0 1 1 1 1 1 pdbx_struct_assembly_auth_evidenceCategory This property indicates that datablock has a category holder pdbx_struct_assembly_auth_evidenceCategory. pdbx_struct_assembly_auth_evidenceCategory This property indicates that pdbx_struct_assembly_auth_evidenceCategory. has a category pdbx_struct_assembly_auth_evidence. pdbx_struct_assembly_auth_evidenceItem Abstract datatype property for pdbx_struct_assembly_auth_evidence items. reference_to_pdbx_struct_assembly_auth_evidence cross-reference to pdbx_struct_assembly_auth_evidence. referenced_by_pdbx_struct_assembly_auth_evidence cross-reference from pdbx_struct_assembly_auth_evidence. pdbx_struct_assembly_auth_evidence.details Provides any additional information regarding the evidence of this assembly gel filtration light scattering homology equilibrium centrifugation mass spectrometry SAXS immunoprecipitation isothermal titration calorimetry cross-linking native gel electrophoresis microscopy assay for oligomerization scanning transmission electron microscopy surface plasmon resonance fluorescence resonance energy transfer NMR relaxation study NMR Distance Restraints electron microscopy none Provides the experimental method to determine the state of this assembly pdbx_struct_assembly_auth_evidence.assembly_id This item references an assembly in pdbx_struct_assembly pdbx_struct_assembly_auth_evidence.id Identifies a unique record in pdbx_struct_assembly_auth_evidence. 0 pdbx_struct_assembly_auth_evidence_depositor_info Provides author supplied evidentiary support for assemblies in pdbx_struct_assembly. Example 1 - <PDBx:pdbx_struct_assembly_auth_evidence_depositor_infoCategory> <PDBx:pdbx_struct_assembly_auth_evidence_depositor_info assembly_id="1" id="1"> <PDBx:details xsi:nil="true" /> <PDBx:experimental_support>cross-linking</PDBx:experimental_support> </PDBx:pdbx_struct_assembly_auth_evidence_depositor_info> <PDBx:pdbx_struct_assembly_auth_evidence_depositor_info assembly_id="1" id="2"> <PDBx:details>Elutes as a dimer</PDBx:details> <PDBx:experimental_support>gel filtration</PDBx:experimental_support> </PDBx:pdbx_struct_assembly_auth_evidence_depositor_info> <PDBx:pdbx_struct_assembly_auth_evidence_depositor_info assembly_id="2" id="3"> <PDBx:details xsi:nil="true" /> <PDBx:experimental_support>cross-linking</PDBx:experimental_support> </PDBx:pdbx_struct_assembly_auth_evidence_depositor_info> </PDBx:pdbx_struct_assembly_auth_evidence_depositor_infoCategory> 0 1 1 1 1 1 pdbx_struct_assembly_auth_evidence_depositor_infoCategory This property indicates that datablock has a category holder pdbx_struct_assembly_auth_evidence_depositor_infoCategory. pdbx_struct_assembly_auth_evidence_depositor_infoCategory This property indicates that pdbx_struct_assembly_auth_evidence_depositor_infoCategory. has a category pdbx_struct_assembly_auth_evidence_depositor_info. pdbx_struct_assembly_auth_evidence_depositor_infoItem Abstract datatype property for pdbx_struct_assembly_auth_evidence_depositor_info items. reference_to_pdbx_struct_assembly_auth_evidence_depositor_info cross-reference to pdbx_struct_assembly_auth_evidence_depositor_info. referenced_by_pdbx_struct_assembly_auth_evidence_depositor_info cross-reference from pdbx_struct_assembly_auth_evidence_depositor_info. pdbx_struct_assembly_auth_evidence_depositor_info.details Provides any additional information regarding the evidence of this assembly gel filtration light scattering homology equilibrium centrifugation mass spectrometry SAXS immunoprecipitation isothermal titration calorimetry cross-linking native gel electrophoresis microscopy assay for oligomerization scanning transmission electron microscopy surface plasmon resonance fluorescence resonance energy transfer NMR relaxation study NMR Distance Restraints electron microscopy none Provides the experimental method to determine the state of this assembly pdbx_struct_assembly_auth_evidence_depositor_info.assembly_id This item references an assembly in pdbx_struct_assembly pdbx_struct_assembly_auth_evidence_depositor_info.id Identifies a unique record in pdbx_struct_assembly_auth_evidence_depositor_info. 0 pdbx_struct_assembly_depositor_info Data items in the PDBX_STRUCT_ASSEMBLY_DEPOSITOR_INFO category capture depositor provided information related to the archival cateogory PDBX_STRUCT_ASSEMBLY. Example 1 - <PDBx:pdbx_struct_assembly_depositor_infoCategory> <PDBx:pdbx_struct_assembly_depositor_info id="1"> <PDBx:details> The icosahedral virus particle.</PDBx:details> </PDBx:pdbx_struct_assembly_depositor_info> </PDBx:pdbx_struct_assembly_depositor_infoCategory> 0 1 0 1 0 1 0 1 0 1 0 1 1 pdbx_struct_assembly_depositor_infoCategory This property indicates that datablock has a category holder pdbx_struct_assembly_depositor_infoCategory. pdbx_struct_assembly_depositor_infoCategory This property indicates that pdbx_struct_assembly_depositor_infoCategory. has a category pdbx_struct_assembly_depositor_info. pdbx_struct_assembly_depositor_infoItem Abstract datatype property for pdbx_struct_assembly_depositor_info items. reference_to_pdbx_struct_assembly_depositor_info cross-reference to pdbx_struct_assembly_depositor_info. referenced_by_pdbx_struct_assembly_depositor_info cross-reference from pdbx_struct_assembly_depositor_info. pdbx_struct_assembly_depositor_info.details A description of special aspects of the macromolecular assembly. The icosahedral virus particle. Y N A flag to indicate that the depositor has provided matrix records pdbx_struct_assembly_depositor_info.method_details Provides details of the method used to determine or compute the assembly. pdbx_struct_assembly_depositor_info.oligomeric_count The number of polymer molecules in the assembly. pdbx_struct_assembly_depositor_info.oligomeric_details Provides the details of the oligomeric state of the assembly. monomer octameric tetradecameric eicosameric 21-meric 60-meric 180-meric helical pdbx_struct_assembly_depositor_info.upload_file_name The name of a file containing matrix records. pdbx_struct_assembly_depositor_info.id The value of attribute id in category pdbx_struct_assembly_depositor_info must uniquely identify a record in the PDBX_STRUCT_ASSEMBLY_DEPOSITOR_INFO list. 0 pdbx_struct_assembly_gen Data items in the PDBX_STRUCT_ASSEMBLY_GEN category record details about the generation of each macromolecular assemblies. The PDBX_STRUCT_ASSEMBLY_GEN data items provide the specifications of the components that constitute that assembly in terms of cartesian transformations. Example 1 - <PDBx:pdbx_struct_assembly_genCategory> <PDBx:pdbx_struct_assembly_gen assembly_id="1" asym_id_list="A" oper_expression="1"></PDBx:pdbx_struct_assembly_gen> <PDBx:pdbx_struct_assembly_gen assembly_id="1" asym_id_list="B" oper_expression="1"></PDBx:pdbx_struct_assembly_gen> <PDBx:pdbx_struct_assembly_gen assembly_id="2" asym_id_list="A" oper_expression="2"></PDBx:pdbx_struct_assembly_gen> <PDBx:pdbx_struct_assembly_gen assembly_id="2" asym_id_list="B" oper_expression="2"></PDBx:pdbx_struct_assembly_gen> <PDBx:pdbx_struct_assembly_gen assembly_id="2" asym_id_list="C" oper_expression="2"></PDBx:pdbx_struct_assembly_gen> <PDBx:pdbx_struct_assembly_gen assembly_id="3" asym_id_list="A" oper_expression="3"></PDBx:pdbx_struct_assembly_gen> <PDBx:pdbx_struct_assembly_gen assembly_id="3" asym_id_list="B" oper_expression="3"></PDBx:pdbx_struct_assembly_gen> <PDBx:pdbx_struct_assembly_gen assembly_id="3" asym_id_list="D" oper_expression="3"></PDBx:pdbx_struct_assembly_gen> </PDBx:pdbx_struct_assembly_genCategory> Example 2 - <PDBx:pdbx_struct_assembly_genCategory> <PDBx:pdbx_struct_assembly_gen assembly_id="1" asym_id_list="A,B" oper_expression="1"></PDBx:pdbx_struct_assembly_gen> <PDBx:pdbx_struct_assembly_gen assembly_id="2" asym_id_list="A,B,C" oper_expression="2"></PDBx:pdbx_struct_assembly_gen> <PDBx:pdbx_struct_assembly_gen assembly_id="3" asym_id_list="A,B,D" oper_expression="3"></PDBx:pdbx_struct_assembly_gen> </PDBx:pdbx_struct_assembly_genCategory> 0 1 0 1 1 1 1 pdbx_struct_assembly_genCategory This property indicates that datablock has a category holder pdbx_struct_assembly_genCategory. pdbx_struct_assembly_genCategory This property indicates that pdbx_struct_assembly_genCategory. has a category pdbx_struct_assembly_gen. pdbx_struct_assembly_genItem Abstract datatype property for pdbx_struct_assembly_gen items. reference_to_pdbx_struct_assembly_gen cross-reference to pdbx_struct_assembly_gen. referenced_by_pdbx_struct_assembly_gen cross-reference from pdbx_struct_assembly_gen. pdbx_struct_assembly_gen.auth_asym_id_list This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. This item may be expressed as a comma separated list of identifiers. pdbx_struct_assembly_gen.entity_inst_id This data item is a pointer to attribute id in category pdbx_struct_entity_inst in the PDBX_STRUCT_ENTITY_INST category. This item may be expressed as a comma separated list of instance identifiers. pdbx_struct_assembly_gen.assembly_id This data item is a pointer to attribute id in category pdbx_struct_assembly in the PDBX_STRUCT_ASSEMBLY category. pdbx_struct_assembly_gen.asym_id_list This data item is a pointer to attribute id in category struct_asym in the STRUCT_ASYM category. This item may be expressed as a comma separated list of identifiers. pdbx_struct_assembly_gen.oper_expression Identifies the operation of collection of operations from category PDBX_STRUCT_OPER_LIST. Operation expressions may have the forms: (1) the single operation 1 (1,2,5) the operations 1, 2, 5 (1-4) the operations 1,2,3 and 4 (1,2)(3,4) the combinations of operations 3 and 4 followed by 1 and 2 (i.e. the cartesian product of parenthetical groups applied from right to left) (1) (1,2,5) (1-60) (1-60)(61) 0 pdbx_struct_assembly_gen_depositor_info Data items in the PDBX_STRUCT_ASSEMBLY_GEN_DEPOSITOR_INFO category capture depositor provided information related to the archival cateogory PDBX_STRUCT_ASSEMBLY_GEN. Example 1 - <PDBx:pdbx_struct_assembly_gen_depositor_infoCategory> <PDBx:pdbx_struct_assembly_gen_depositor_info id="1"> <PDBx:assembly_id>1</PDBx:assembly_id> <PDBx:asym_id_list>A</PDBx:asym_id_list> <PDBx:oper_expression>1</PDBx:oper_expression> </PDBx:pdbx_struct_assembly_gen_depositor_info> <PDBx:pdbx_struct_assembly_gen_depositor_info id="2"> <PDBx:assembly_id>1</PDBx:assembly_id> <PDBx:asym_id_list>B</PDBx:asym_id_list> <PDBx:oper_expression>1</PDBx:oper_expression> </PDBx:pdbx_struct_assembly_gen_depositor_info> <PDBx:pdbx_struct_assembly_gen_depositor_info id="3"> <PDBx:assembly_id>2</PDBx:assembly_id> <PDBx:asym_id_list>A</PDBx:asym_id_list> <PDBx:oper_expression>2</PDBx:oper_expression> </PDBx:pdbx_struct_assembly_gen_depositor_info> <PDBx:pdbx_struct_assembly_gen_depositor_info id="4"> <PDBx:assembly_id>2</PDBx:assembly_id> <PDBx:asym_id_list>B</PDBx:asym_id_list> <PDBx:oper_expression>2</PDBx:oper_expression> </PDBx:pdbx_struct_assembly_gen_depositor_info> <PDBx:pdbx_struct_assembly_gen_depositor_info id="5"> <PDBx:assembly_id>2</PDBx:assembly_id> <PDBx:asym_id_list>C</PDBx:asym_id_list> <PDBx:oper_expression>2</PDBx:oper_expression> </PDBx:pdbx_struct_assembly_gen_depositor_info> <PDBx:pdbx_struct_assembly_gen_depositor_info id="6"> <PDBx:assembly_id>3</PDBx:assembly_id> <PDBx:asym_id_list>A</PDBx:asym_id_list> <PDBx:oper_expression>3</PDBx:oper_expression> </PDBx:pdbx_struct_assembly_gen_depositor_info> <PDBx:pdbx_struct_assembly_gen_depositor_info id="7"> <PDBx:assembly_id>3</PDBx:assembly_id> <PDBx:asym_id_list>B</PDBx:asym_id_list> <PDBx:oper_expression>3</PDBx:oper_expression> </PDBx:pdbx_struct_assembly_gen_depositor_info> <PDBx:pdbx_struct_assembly_gen_depositor_info id="8"> <PDBx:assembly_id>3</PDBx:assembly_id> <PDBx:asym_id_list>D</PDBx:asym_id_list> <PDBx:oper_expression>3</PDBx:oper_expression> </PDBx:pdbx_struct_assembly_gen_depositor_info> </PDBx:pdbx_struct_assembly_gen_depositor_infoCategory> Example 2 - <PDBx:pdbx_struct_assembly_gen_depositor_infoCategory> <PDBx:pdbx_struct_assembly_gen_depositor_info id="1"> <PDBx:assembly_id>1</PDBx:assembly_id> <PDBx:asym_id_list>A,B</PDBx:asym_id_list> <PDBx:oper_expression>1</PDBx:oper_expression> </PDBx:pdbx_struct_assembly_gen_depositor_info> <PDBx:pdbx_struct_assembly_gen_depositor_info id="2"> <PDBx:assembly_id>2</PDBx:assembly_id> <PDBx:asym_id_list>A,B,C</PDBx:asym_id_list> <PDBx:oper_expression>2</PDBx:oper_expression> </PDBx:pdbx_struct_assembly_gen_depositor_info> <PDBx:pdbx_struct_assembly_gen_depositor_info id="3"> <PDBx:assembly_id>3</PDBx:assembly_id> <PDBx:asym_id_list>A,B,D</PDBx:asym_id_list> <PDBx:oper_expression>3</PDBx:oper_expression> </PDBx:pdbx_struct_assembly_gen_depositor_info> </PDBx:pdbx_struct_assembly_gen_depositor_infoCategory> 0 1 1 1 1 1 0 1 0 1 0 1 0 1 0 1 1 1 0 1 1 pdbx_struct_assembly_gen_depositor_infoCategory This property indicates that datablock has a category holder pdbx_struct_assembly_gen_depositor_infoCategory. pdbx_struct_assembly_gen_depositor_infoCategory This property indicates that pdbx_struct_assembly_gen_depositor_infoCategory. has a category pdbx_struct_assembly_gen_depositor_info. pdbx_struct_assembly_gen_depositor_infoItem Abstract datatype property for pdbx_struct_assembly_gen_depositor_info items. reference_to_pdbx_struct_assembly_gen_depositor_info cross-reference to pdbx_struct_assembly_gen_depositor_info. referenced_by_pdbx_struct_assembly_gen_depositor_info cross-reference from pdbx_struct_assembly_gen_depositor_info. Y N Flag indicating that all polymer chains are used in the assembly Y pdbx_struct_assembly_gen_depositor_info.assembly_id This data item is a pointer to attribute id in category pdbx_struct_assembly in the PDBX_STRUCT_ASSEMBLY category. pdbx_struct_assembly_gen_depositor_info.asym_id_list This data item is a pointer to attribute id in category struct_asym in the STRUCT_ASYM category. This item may be expressed as a comma separated list of identifiers. Y N Flag indicating unit matrix Y pdbx_struct_assembly_gen_depositor_info.chain_id_list This data item is the author provided chain names for the assembly This item may be expressed as a comma separated list of identifiers. A,B,C D,E,F,G,H pdbx_struct_assembly_gen_depositor_info.full_matrices Transformation matrix as provided by depositor 1 0 0 0 0 1 0 0 0 0 1 0 pdbx_struct_assembly_gen_depositor_info.helical_rise The axial rise per subunit in the helical assembly. 17.400000 pdbx_struct_assembly_gen_depositor_info.helical_rotation Angular rotation (degrees) along the helical axis -34.616000 pdbx_struct_assembly_gen_depositor_info.oper_expression Identifies the operation of collection of operations from category PDBX_STRUCT_OPER_LIST. Operation expressions may have the forms: (1) the single operation 1 (1,2,5) the operations 1, 2, 5 (1-4) the operations 1,2,3 and 4 (1,2)(3,4) the combinations of operations 3 and 4 followed by 1 and 2 (i.e. the cartesian product of parenthetical groups applied from right to left) (1) (1,2,5) (1-60) (1-60)(61) pdbx_struct_assembly_gen_depositor_info.symmetry_operation This item expresses the transformation on an X, Y and Z basis. 1/2+x, 1/2-y, -z pdbx_struct_assembly_gen_depositor_info.id The value of attribute id in category pdbx_struct_assembly_gen_depositor_info must uniquely identify a record in the PDBX_STRUCT_ASSEMBLY_GEN_DEPOSITOR_INFO list. 0 pdbx_struct_assembly_prop Properties and features of structural assemblies. Example 1 - <PDBx:pdbx_struct_assembly_propCategory> <PDBx:pdbx_struct_assembly_prop biol_id="1" type="ABSA"> <PDBx:details> </PDBx:details> <PDBx:value>1456.7</PDBx:value> </PDBx:pdbx_struct_assembly_prop> </PDBx:pdbx_struct_assembly_propCategory> 0 1 1 1 1 1 pdbx_struct_assembly_propCategory This property indicates that datablock has a category holder pdbx_struct_assembly_propCategory. pdbx_struct_assembly_propCategory This property indicates that pdbx_struct_assembly_propCategory. has a category pdbx_struct_assembly_prop. pdbx_struct_assembly_propItem Abstract datatype property for pdbx_struct_assembly_prop items. reference_to_pdbx_struct_assembly_prop cross-reference to pdbx_struct_assembly_prop. referenced_by_pdbx_struct_assembly_prop cross-reference from pdbx_struct_assembly_prop. pdbx_struct_assembly_prop.details Additional details about this assembly property. pdbx_struct_assembly_prop.value The value of the assembly property. pdbx_struct_assembly_prop.biol_id The identifier for the assembly used in category PDBX_STRUCT_ASSEMBLY. ABSA (A^2) SSA (A^2) MORE The property type for the assembly. 0 pdbx_struct_assembly_prop_depositor_info Data items in the PDBX_STRUCT_ASSEMBLY_PROP_DEPOSITOR_INFO category capture depositor provided information related to the archival cateogory PDBX_STRUCT_ASSEMBLY_PROP. Example 1 - <PDBx:pdbx_struct_assembly_prop_depositor_infoCategory> <PDBx:pdbx_struct_assembly_prop_depositor_info biol_id="1" type="ABSA"> <PDBx:value>1456.7</PDBx:value> </PDBx:pdbx_struct_assembly_prop_depositor_info> </PDBx:pdbx_struct_assembly_prop_depositor_infoCategory> 0 1 1 1 1 1 pdbx_struct_assembly_prop_depositor_infoCategory This property indicates that datablock has a category holder pdbx_struct_assembly_prop_depositor_infoCategory. pdbx_struct_assembly_prop_depositor_infoCategory This property indicates that pdbx_struct_assembly_prop_depositor_infoCategory. has a category pdbx_struct_assembly_prop_depositor_info. pdbx_struct_assembly_prop_depositor_infoItem Abstract datatype property for pdbx_struct_assembly_prop_depositor_info items. reference_to_pdbx_struct_assembly_prop_depositor_info cross-reference to pdbx_struct_assembly_prop_depositor_info. referenced_by_pdbx_struct_assembly_prop_depositor_info cross-reference from pdbx_struct_assembly_prop_depositor_info. pdbx_struct_assembly_prop_depositor_info.details Additional details about this assembly property. pdbx_struct_assembly_prop_depositor_info.value The value of the assembly property. pdbx_struct_assembly_prop_depositor_info.biol_id The identifier for the assembly used in category STRUCT_BIOL. ABSA (A^2) SSA (A^2) MORE The property type for the assembly. 0 pdbx_struct_asym_gen Data items in the PDBX_STRUCT_ASYM_GEN category record details about the generation of the crystallographic asymmetric unit. The PDBX_STRUCT_ASYM_GEN data items provide the specifications of the components that constitute the asymmetric unit in terms of cartesian transformations of deposited coordinates. Example 1 - <PDBx:pdbx_struct_asym_genCategory> <PDBx:pdbx_struct_asym_gen entity_inst_id="A" oper_expression="1"> <PDBx:asym_id>A</PDBx:asym_id> </PDBx:pdbx_struct_asym_gen> <PDBx:pdbx_struct_asym_gen entity_inst_id="B" oper_expression="1"> <PDBx:asym_id>B</PDBx:asym_id> </PDBx:pdbx_struct_asym_gen> </PDBx:pdbx_struct_asym_genCategory> 0 1 1 1 pdbx_struct_asym_genCategory This property indicates that datablock has a category holder pdbx_struct_asym_genCategory. pdbx_struct_asym_genCategory This property indicates that pdbx_struct_asym_genCategory. has a category pdbx_struct_asym_gen. pdbx_struct_asym_genItem Abstract datatype property for pdbx_struct_asym_gen items. reference_to_pdbx_struct_asym_gen cross-reference to pdbx_struct_asym_gen. referenced_by_pdbx_struct_asym_gen cross-reference from pdbx_struct_asym_gen. pdbx_struct_asym_gen.asym_id This data item is a pointer to attribute id in category struct_asym in the STRUCT_ASYM category. pdbx_struct_asym_gen.entity_inst_id This data item is a pointer to attribute id in category pdbx_struct_entity_inst in the PDBX_STRUCT_ENTITY_INST category. pdbx_struct_asym_gen.oper_expression Identifies the operation from category PDBX_STRUCT_OPER_LIST. (1) (1-2) 0 pdbx_struct_biol_func Data items in the PDBX_STRUCT_BIOL_FUNC category record details about the function of a particular biological assembly. Example 1 - based on NDB entry NRT0001 <PDBx:pdbx_struct_biol_funcCategory> <PDBx:pdbx_struct_biol_func biol_id="1" id="1"> <PDBx:function>Oxygen Transport</PDBx:function> </PDBx:pdbx_struct_biol_func> </PDBx:pdbx_struct_biol_funcCategory> 1 1 1 1 pdbx_struct_biol_funcCategory This property indicates that datablock has a category holder pdbx_struct_biol_funcCategory. pdbx_struct_biol_funcCategory This property indicates that pdbx_struct_biol_funcCategory. has a category pdbx_struct_biol_func. pdbx_struct_biol_funcItem Abstract datatype property for pdbx_struct_biol_func items. reference_to_pdbx_struct_biol_func cross-reference to pdbx_struct_biol_func. referenced_by_pdbx_struct_biol_func cross-reference from pdbx_struct_biol_func. pdbx_struct_biol_func.function The function assigned to the biological assembly. OXYGEN TRANSPORT pdbx_struct_biol_func.biol_id This data item is a pointer to attribute id in category struct_biol in the STRUCT_BIOL category. pdbx_struct_biol_func.id A code which must uniquely identify each function assigned to a biological assembly. 0 pdbx_struct_chem_comp_diagnostics Data items in the PDBX_STRUCT_CHEM_COMP_DIAGNOSTICS category provides structural diagnostics in chemical components instances. Example 1 - <PDBx:pdbx_struct_chem_comp_diagnosticsCategory> <PDBx:pdbx_struct_chem_comp_diagnostics ordinal="1"> <PDBx:asym_id>Q</PDBx:asym_id> <PDBx:auth_comp_id>Q20</PDBx:auth_comp_id> <PDBx:auth_seq_id>10</PDBx:auth_seq_id> <PDBx:details>Strained geometry. Long carbonyl bond at C10.</PDBx:details> <PDBx:pdb_strand_id>Q</PDBx:pdb_strand_id> <PDBx:seq_num xsi:nil="true" /> <PDBx:type>GEOMETRY</PDBx:type> </PDBx:pdbx_struct_chem_comp_diagnostics> </PDBx:pdbx_struct_chem_comp_diagnosticsCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 pdbx_struct_chem_comp_diagnosticsCategory This property indicates that datablock has a category holder pdbx_struct_chem_comp_diagnosticsCategory. pdbx_struct_chem_comp_diagnosticsCategory This property indicates that pdbx_struct_chem_comp_diagnosticsCategory. has a category pdbx_struct_chem_comp_diagnostics. pdbx_struct_chem_comp_diagnosticsItem Abstract datatype property for pdbx_struct_chem_comp_diagnostics items. reference_to_pdbx_struct_chem_comp_diagnostics cross-reference to pdbx_struct_chem_comp_diagnostics. referenced_by_pdbx_struct_chem_comp_diagnostics cross-reference from pdbx_struct_chem_comp_diagnostics. pdbx_struct_chem_comp_diagnostics.asym_id Instance identifier for the polymer molecule. A B pdbx_struct_chem_comp_diagnostics.auth_comp_id PDB component ID NAG ATP pdbx_struct_chem_comp_diagnostics.auth_seq_id PDB position in the sequence. 1 2 pdbx_struct_chem_comp_diagnostics.details Special structural details about this chemical component. pdbx_struct_chem_comp_diagnostics.pdb_ins_code Insertion code of the monomer or ligand . A B pdbx_struct_chem_comp_diagnostics.pdb_strand_id PDB strand/chain id. A B pdbx_struct_chem_comp_diagnostics.seq_num Position in the sequence. 1 2 MISSING_ATOM STEREOCHEMISTRY VALENCE GEOMETRY LABELING OTHER A classification of the diagnostic for the chemical component instance pdbx_struct_chem_comp_diagnostics.ordinal An ordinal index for this category 1 2 0 pdbx_struct_chem_comp_feature Data items in the PDBX_STRUCT_CHEM_COMP_FEATURE category provides structural annotations in chemical components instances. Example 1 - <PDBx:pdbx_struct_chem_comp_featureCategory> <PDBx:pdbx_struct_chem_comp_feature ordinal="1"> <PDBx:asym_id>Q</PDBx:asym_id> <PDBx:auth_comp_id>Q20</PDBx:auth_comp_id> <PDBx:auth_seq_id>10</PDBx:auth_seq_id> <PDBx:details>Helix of length 4 beginning at atom position C2A.</PDBx:details> <PDBx:pdb_strand_id>Q</PDBx:pdb_strand_id> <PDBx:seq_num xsi:nil="true" /> <PDBx:type>SECONDARY STRUCTURE</PDBx:type> </PDBx:pdbx_struct_chem_comp_feature> </PDBx:pdbx_struct_chem_comp_featureCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 pdbx_struct_chem_comp_featureCategory This property indicates that datablock has a category holder pdbx_struct_chem_comp_featureCategory. pdbx_struct_chem_comp_featureCategory This property indicates that pdbx_struct_chem_comp_featureCategory. has a category pdbx_struct_chem_comp_feature. pdbx_struct_chem_comp_featureItem Abstract datatype property for pdbx_struct_chem_comp_feature items. reference_to_pdbx_struct_chem_comp_feature cross-reference to pdbx_struct_chem_comp_feature. referenced_by_pdbx_struct_chem_comp_feature cross-reference from pdbx_struct_chem_comp_feature. pdbx_struct_chem_comp_feature.asym_id Instance identifier for the polymer molecule. A B pdbx_struct_chem_comp_feature.auth_comp_id PDB component ID NAG ATP pdbx_struct_chem_comp_feature.auth_seq_id PDB position in the sequence. 1 2 pdbx_struct_chem_comp_feature.details Special structural details about this chemical component. pdbx_struct_chem_comp_feature.pdb_ins_code Insertion code of the monomer or ligand . A B pdbx_struct_chem_comp_feature.pdb_strand_id PDB strand/chain id. A B pdbx_struct_chem_comp_feature.seq_num Position in the sequence. 1 2 SECONDARY STRUCTURE STEREOCHEMISTRY GEOMETRY OTHER A classification of the annotation for the chemical component instance pdbx_struct_chem_comp_feature.ordinal An ordinal index for this category 1 2 0 pdbx_struct_conn_angle Data items in the PDBX_STRUCT_CONN_ANGLE category record the angles in connections between portions of the structure. Example 1 PDB entry 2v8d <PDBx:pdbx_struct_conn_angleCategory> <PDBx:pdbx_struct_conn_angle id="1"> <PDBx:ptnr1_PDB_ins_code xsi:nil="true" /> <PDBx:ptnr1_label_asym_id>A</PDBx:ptnr1_label_asym_id> <PDBx:ptnr1_label_atom_id>OD</PDBx:ptnr1_label_atom_id> <PDBx:ptnr1_label_comp_id>ASP</PDBx:ptnr1_label_comp_id> <PDBx:ptnr1_label_seq_id>125</PDBx:ptnr1_label_seq_id> <PDBx:ptnr2_PDB_ins_code>ZN</PDBx:ptnr2_PDB_ins_code> <PDBx:ptnr2_label_asym_id>A</PDBx:ptnr2_label_asym_id> <PDBx:ptnr2_label_atom_id xsi:nil="true" /> <PDBx:ptnr2_label_comp_id>ZN</PDBx:ptnr2_label_comp_id> <PDBx:ptnr2_label_seq_id>500</PDBx:ptnr2_label_seq_id> <PDBx:ptnr3_PDB_ins_code>NE</PDBx:ptnr3_PDB_ins_code> <PDBx:ptnr3_label_asym_id>A</PDBx:ptnr3_label_asym_id> <PDBx:ptnr3_label_atom_id xsi:nil="true" /> <PDBx:ptnr3_label_comp_id>HIS</PDBx:ptnr3_label_comp_id> <PDBx:ptnr3_label_seq_id>114</PDBx:ptnr3_label_seq_id> <PDBx:value>104.7</PDBx:value> </PDBx:pdbx_struct_conn_angle> <PDBx:pdbx_struct_conn_angle id="2"> <PDBx:ptnr1_PDB_ins_code xsi:nil="true" /> <PDBx:ptnr1_label_asym_id>A</PDBx:ptnr1_label_asym_id> <PDBx:ptnr1_label_atom_id>OD</PDBx:ptnr1_label_atom_id> <PDBx:ptnr1_label_comp_id>ASP</PDBx:ptnr1_label_comp_id> <PDBx:ptnr1_label_seq_id>125</PDBx:ptnr1_label_seq_id> <PDBx:ptnr2_PDB_ins_code>ZN</PDBx:ptnr2_PDB_ins_code> <PDBx:ptnr2_label_asym_id>A</PDBx:ptnr2_label_asym_id> <PDBx:ptnr2_label_atom_id xsi:nil="true" /> <PDBx:ptnr2_label_comp_id>ZN</PDBx:ptnr2_label_comp_id> <PDBx:ptnr2_label_seq_id>500</PDBx:ptnr2_label_seq_id> <PDBx:ptnr3_PDB_ins_code>NE</PDBx:ptnr3_PDB_ins_code> <PDBx:ptnr3_label_asym_id>A</PDBx:ptnr3_label_asym_id> <PDBx:ptnr3_label_atom_id xsi:nil="true" /> <PDBx:ptnr3_label_comp_id>HIS</PDBx:ptnr3_label_comp_id> <PDBx:ptnr3_label_seq_id>226</PDBx:ptnr3_label_seq_id> <PDBx:value>91.3</PDBx:value> </PDBx:pdbx_struct_conn_angle> <PDBx:pdbx_struct_conn_angle id="3"> <PDBx:ptnr1_PDB_ins_code xsi:nil="true" /> <PDBx:ptnr1_label_asym_id>A</PDBx:ptnr1_label_asym_id> <PDBx:ptnr1_label_atom_id>NE</PDBx:ptnr1_label_atom_id> <PDBx:ptnr1_label_comp_id>HIS</PDBx:ptnr1_label_comp_id> <PDBx:ptnr1_label_seq_id>114</PDBx:ptnr1_label_seq_id> <PDBx:ptnr2_PDB_ins_code>ZN</PDBx:ptnr2_PDB_ins_code> <PDBx:ptnr2_label_asym_id>A</PDBx:ptnr2_label_asym_id> <PDBx:ptnr2_label_atom_id xsi:nil="true" /> <PDBx:ptnr2_label_comp_id>ZN</PDBx:ptnr2_label_comp_id> <PDBx:ptnr2_label_seq_id>500</PDBx:ptnr2_label_seq_id> <PDBx:ptnr3_PDB_ins_code>NE</PDBx:ptnr3_PDB_ins_code> <PDBx:ptnr3_label_asym_id>A</PDBx:ptnr3_label_asym_id> <PDBx:ptnr3_label_atom_id xsi:nil="true" /> <PDBx:ptnr3_label_comp_id>HIS</PDBx:ptnr3_label_comp_id> <PDBx:ptnr3_label_seq_id>226</PDBx:ptnr3_label_seq_id> <PDBx:value>120.6</PDBx:value> </PDBx:pdbx_struct_conn_angle> <PDBx:pdbx_struct_conn_angle id="4"> <PDBx:ptnr1_PDB_ins_code xsi:nil="true" /> <PDBx:ptnr1_label_asym_id>A</PDBx:ptnr1_label_asym_id> <PDBx:ptnr1_label_atom_id>OD</PDBx:ptnr1_label_atom_id> <PDBx:ptnr1_label_comp_id>ASP</PDBx:ptnr1_label_comp_id> <PDBx:ptnr1_label_seq_id>125</PDBx:ptnr1_label_seq_id> <PDBx:ptnr2_PDB_ins_code>ZN</PDBx:ptnr2_PDB_ins_code> <PDBx:ptnr2_label_asym_id>A</PDBx:ptnr2_label_asym_id> <PDBx:ptnr2_label_atom_id xsi:nil="true" /> <PDBx:ptnr2_label_comp_id>ZN</PDBx:ptnr2_label_comp_id> <PDBx:ptnr2_label_seq_id>500</PDBx:ptnr2_label_seq_id> <PDBx:ptnr3_PDB_ins_code>O</PDBx:ptnr3_PDB_ins_code> <PDBx:ptnr3_label_asym_id>A</PDBx:ptnr3_label_asym_id> <PDBx:ptnr3_label_atom_id xsi:nil="true" /> <PDBx:ptnr3_label_comp_id>HOH</PDBx:ptnr3_label_comp_id> <PDBx:ptnr3_label_seq_id>2041</PDBx:ptnr3_label_seq_id> <PDBx:value>172.5</PDBx:value> </PDBx:pdbx_struct_conn_angle> <PDBx:pdbx_struct_conn_angle id="5"> <PDBx:ptnr1_PDB_ins_code xsi:nil="true" /> <PDBx:ptnr1_label_asym_id>A</PDBx:ptnr1_label_asym_id> <PDBx:ptnr1_label_atom_id>NE</PDBx:ptnr1_label_atom_id> <PDBx:ptnr1_label_comp_id>HIS</PDBx:ptnr1_label_comp_id> <PDBx:ptnr1_label_seq_id>114</PDBx:ptnr1_label_seq_id> <PDBx:ptnr2_PDB_ins_code>ZN</PDBx:ptnr2_PDB_ins_code> <PDBx:ptnr2_label_asym_id>A</PDBx:ptnr2_label_asym_id> <PDBx:ptnr2_label_atom_id xsi:nil="true" /> <PDBx:ptnr2_label_comp_id>ZN</PDBx:ptnr2_label_comp_id> <PDBx:ptnr2_label_seq_id>500</PDBx:ptnr2_label_seq_id> <PDBx:ptnr3_PDB_ins_code>O</PDBx:ptnr3_PDB_ins_code> <PDBx:ptnr3_label_asym_id>A</PDBx:ptnr3_label_asym_id> <PDBx:ptnr3_label_atom_id xsi:nil="true" /> <PDBx:ptnr3_label_comp_id>HOH</PDBx:ptnr3_label_comp_id> <PDBx:ptnr3_label_seq_id>2041</PDBx:ptnr3_label_seq_id> <PDBx:value>80.0</PDBx:value> </PDBx:pdbx_struct_conn_angle> <PDBx:pdbx_struct_conn_angle id="6"> <PDBx:ptnr1_PDB_ins_code xsi:nil="true" /> <PDBx:ptnr1_label_asym_id>A</PDBx:ptnr1_label_asym_id> <PDBx:ptnr1_label_atom_id>NE</PDBx:ptnr1_label_atom_id> <PDBx:ptnr1_label_comp_id>HIS</PDBx:ptnr1_label_comp_id> <PDBx:ptnr1_label_seq_id>226</PDBx:ptnr1_label_seq_id> <PDBx:ptnr2_PDB_ins_code>ZN</PDBx:ptnr2_PDB_ins_code> <PDBx:ptnr2_label_asym_id>A</PDBx:ptnr2_label_asym_id> <PDBx:ptnr2_label_atom_id xsi:nil="true" /> <PDBx:ptnr2_label_comp_id>ZN</PDBx:ptnr2_label_comp_id> <PDBx:ptnr2_label_seq_id>500</PDBx:ptnr2_label_seq_id> <PDBx:ptnr3_PDB_ins_code>O</PDBx:ptnr3_PDB_ins_code> <PDBx:ptnr3_label_asym_id>A</PDBx:ptnr3_label_asym_id> <PDBx:ptnr3_label_atom_id xsi:nil="true" /> <PDBx:ptnr3_label_comp_id>HOH</PDBx:ptnr3_label_comp_id> <PDBx:ptnr3_label_seq_id>2041</PDBx:ptnr3_label_seq_id> <PDBx:value>91.3</PDBx:value> </PDBx:pdbx_struct_conn_angle> <PDBx:pdbx_struct_conn_angle id="7"> <PDBx:ptnr1_PDB_ins_code xsi:nil="true" /> <PDBx:ptnr1_label_asym_id>A</PDBx:ptnr1_label_asym_id> <PDBx:ptnr1_label_atom_id>OD</PDBx:ptnr1_label_atom_id> <PDBx:ptnr1_label_comp_id>ASP</PDBx:ptnr1_label_comp_id> <PDBx:ptnr1_label_seq_id>125</PDBx:ptnr1_label_seq_id> <PDBx:ptnr2_PDB_ins_code>ZN</PDBx:ptnr2_PDB_ins_code> <PDBx:ptnr2_label_asym_id>A</PDBx:ptnr2_label_asym_id> <PDBx:ptnr2_label_atom_id xsi:nil="true" /> <PDBx:ptnr2_label_comp_id>ZN</PDBx:ptnr2_label_comp_id> <PDBx:ptnr2_label_seq_id>500</PDBx:ptnr2_label_seq_id> <PDBx:ptnr3_PDB_ins_code>O</PDBx:ptnr3_PDB_ins_code> <PDBx:ptnr3_label_asym_id>A</PDBx:ptnr3_label_asym_id> <PDBx:ptnr3_label_atom_id xsi:nil="true" /> <PDBx:ptnr3_label_comp_id>HOH</PDBx:ptnr3_label_comp_id> <PDBx:ptnr3_label_seq_id>3001</PDBx:ptnr3_label_seq_id> <PDBx:value>76.9</PDBx:value> </PDBx:pdbx_struct_conn_angle> <PDBx:pdbx_struct_conn_angle id="8"> <PDBx:ptnr1_PDB_ins_code xsi:nil="true" /> <PDBx:ptnr1_label_asym_id>A</PDBx:ptnr1_label_asym_id> <PDBx:ptnr1_label_atom_id>NE</PDBx:ptnr1_label_atom_id> <PDBx:ptnr1_label_comp_id>HIS</PDBx:ptnr1_label_comp_id> <PDBx:ptnr1_label_seq_id>114</PDBx:ptnr1_label_seq_id> <PDBx:ptnr2_PDB_ins_code>ZN</PDBx:ptnr2_PDB_ins_code> <PDBx:ptnr2_label_asym_id>A</PDBx:ptnr2_label_asym_id> <PDBx:ptnr2_label_atom_id xsi:nil="true" /> <PDBx:ptnr2_label_comp_id>ZN</PDBx:ptnr2_label_comp_id> <PDBx:ptnr2_label_seq_id>500</PDBx:ptnr2_label_seq_id> <PDBx:ptnr3_PDB_ins_code>O</PDBx:ptnr3_PDB_ins_code> <PDBx:ptnr3_label_asym_id>A</PDBx:ptnr3_label_asym_id> <PDBx:ptnr3_label_atom_id xsi:nil="true" /> <PDBx:ptnr3_label_comp_id>HOH</PDBx:ptnr3_label_comp_id> <PDBx:ptnr3_label_seq_id>3001</PDBx:ptnr3_label_seq_id> <PDBx:value>112.3</PDBx:value> </PDBx:pdbx_struct_conn_angle> <PDBx:pdbx_struct_conn_angle id="9"> <PDBx:ptnr1_PDB_ins_code xsi:nil="true" /> <PDBx:ptnr1_label_asym_id>A</PDBx:ptnr1_label_asym_id> <PDBx:ptnr1_label_atom_id>NE</PDBx:ptnr1_label_atom_id> <PDBx:ptnr1_label_comp_id>HIS</PDBx:ptnr1_label_comp_id> <PDBx:ptnr1_label_seq_id>226</PDBx:ptnr1_label_seq_id> <PDBx:ptnr2_PDB_ins_code>ZN</PDBx:ptnr2_PDB_ins_code> <PDBx:ptnr2_label_asym_id>A</PDBx:ptnr2_label_asym_id> <PDBx:ptnr2_label_atom_id xsi:nil="true" /> <PDBx:ptnr2_label_comp_id>ZN</PDBx:ptnr2_label_comp_id> <PDBx:ptnr2_label_seq_id>500</PDBx:ptnr2_label_seq_id> <PDBx:ptnr3_PDB_ins_code>O</PDBx:ptnr3_PDB_ins_code> <PDBx:ptnr3_label_asym_id>A</PDBx:ptnr3_label_asym_id> <PDBx:ptnr3_label_atom_id xsi:nil="true" /> <PDBx:ptnr3_label_comp_id>HOH</PDBx:ptnr3_label_comp_id> <PDBx:ptnr3_label_seq_id>3001</PDBx:ptnr3_label_seq_id> <PDBx:value>127.0</PDBx:value> </PDBx:pdbx_struct_conn_angle> <PDBx:pdbx_struct_conn_angle id="10"> <PDBx:ptnr1_PDB_ins_code xsi:nil="true" /> <PDBx:ptnr1_label_asym_id>A</PDBx:ptnr1_label_asym_id> <PDBx:ptnr1_label_atom_id>O</PDBx:ptnr1_label_atom_id> <PDBx:ptnr1_label_comp_id>HOH</PDBx:ptnr1_label_comp_id> <PDBx:ptnr1_label_seq_id>2041</PDBx:ptnr1_label_seq_id> <PDBx:ptnr2_PDB_ins_code>ZN</PDBx:ptnr2_PDB_ins_code> <PDBx:ptnr2_label_asym_id>A</PDBx:ptnr2_label_asym_id> <PDBx:ptnr2_label_atom_id xsi:nil="true" /> <PDBx:ptnr2_label_comp_id>ZN</PDBx:ptnr2_label_comp_id> <PDBx:ptnr2_label_seq_id>500</PDBx:ptnr2_label_seq_id> <PDBx:ptnr3_PDB_ins_code>O</PDBx:ptnr3_PDB_ins_code> <PDBx:ptnr3_label_asym_id>A</PDBx:ptnr3_label_asym_id> <PDBx:ptnr3_label_atom_id xsi:nil="true" /> <PDBx:ptnr3_label_comp_id>HOH</PDBx:ptnr3_label_comp_id> <PDBx:ptnr3_label_seq_id>3001</PDBx:ptnr3_label_seq_id> <PDBx:value>95.9</PDBx:value> </PDBx:pdbx_struct_conn_angle> <PDBx:pdbx_struct_conn_angle id="11"> <PDBx:ptnr1_PDB_ins_code xsi:nil="true" /> <PDBx:ptnr1_label_asym_id>A</PDBx:ptnr1_label_asym_id> <PDBx:ptnr1_label_atom_id>OD</PDBx:ptnr1_label_atom_id> <PDBx:ptnr1_label_comp_id>ASP</PDBx:ptnr1_label_comp_id> <PDBx:ptnr1_label_seq_id>125</PDBx:ptnr1_label_seq_id> <PDBx:ptnr2_PDB_ins_code>ZN</PDBx:ptnr2_PDB_ins_code> <PDBx:ptnr2_label_asym_id>A</PDBx:ptnr2_label_asym_id> <PDBx:ptnr2_label_atom_id xsi:nil="true" /> <PDBx:ptnr2_label_comp_id>ZN</PDBx:ptnr2_label_comp_id> <PDBx:ptnr2_label_seq_id>501</PDBx:ptnr2_label_seq_id> <PDBx:ptnr3_PDB_ins_code>OE</PDBx:ptnr3_PDB_ins_code> <PDBx:ptnr3_label_asym_id>A</PDBx:ptnr3_label_asym_id> <PDBx:ptnr3_label_atom_id xsi:nil="true" /> <PDBx:ptnr3_label_comp_id>GLU</PDBx:ptnr3_label_comp_id> <PDBx:ptnr3_label_seq_id>160</PDBx:ptnr3_label_seq_id> <PDBx:value>89.8</PDBx:value> </PDBx:pdbx_struct_conn_angle> <PDBx:pdbx_struct_conn_angle id="12"> <PDBx:ptnr1_PDB_ins_code xsi:nil="true" /> <PDBx:ptnr1_label_asym_id>A</PDBx:ptnr1_label_asym_id> <PDBx:ptnr1_label_atom_id>OD</PDBx:ptnr1_label_atom_id> <PDBx:ptnr1_label_comp_id>ASP</PDBx:ptnr1_label_comp_id> <PDBx:ptnr1_label_seq_id>125</PDBx:ptnr1_label_seq_id> <PDBx:ptnr2_PDB_ins_code>ZN</PDBx:ptnr2_PDB_ins_code> <PDBx:ptnr2_label_asym_id>A</PDBx:ptnr2_label_asym_id> <PDBx:ptnr2_label_atom_id xsi:nil="true" /> <PDBx:ptnr2_label_comp_id>ZN</PDBx:ptnr2_label_comp_id> <PDBx:ptnr2_label_seq_id>501</PDBx:ptnr2_label_seq_id> <PDBx:ptnr3_PDB_ins_code>O</PDBx:ptnr3_PDB_ins_code> <PDBx:ptnr3_label_asym_id>A</PDBx:ptnr3_label_asym_id> <PDBx:ptnr3_label_atom_id xsi:nil="true" /> <PDBx:ptnr3_label_comp_id>HOH</PDBx:ptnr3_label_comp_id> <PDBx:ptnr3_label_seq_id>3001</PDBx:ptnr3_label_seq_id> <PDBx:value>95.5</PDBx:value> </PDBx:pdbx_struct_conn_angle> <PDBx:pdbx_struct_conn_angle id="13"> <PDBx:ptnr1_PDB_ins_code xsi:nil="true" /> <PDBx:ptnr1_label_asym_id>A</PDBx:ptnr1_label_asym_id> <PDBx:ptnr1_label_atom_id>OE</PDBx:ptnr1_label_atom_id> <PDBx:ptnr1_label_comp_id>GLU</PDBx:ptnr1_label_comp_id> <PDBx:ptnr1_label_seq_id>160</PDBx:ptnr1_label_seq_id> <PDBx:ptnr2_PDB_ins_code>ZN</PDBx:ptnr2_PDB_ins_code> <PDBx:ptnr2_label_asym_id>A</PDBx:ptnr2_label_asym_id> <PDBx:ptnr2_label_atom_id xsi:nil="true" /> <PDBx:ptnr2_label_comp_id>ZN</PDBx:ptnr2_label_comp_id> <PDBx:ptnr2_label_seq_id>501</PDBx:ptnr2_label_seq_id> <PDBx:ptnr3_PDB_ins_code>O</PDBx:ptnr3_PDB_ins_code> <PDBx:ptnr3_label_asym_id>A</PDBx:ptnr3_label_asym_id> <PDBx:ptnr3_label_atom_id xsi:nil="true" /> <PDBx:ptnr3_label_comp_id>HOH</PDBx:ptnr3_label_comp_id> <PDBx:ptnr3_label_seq_id>3001</PDBx:ptnr3_label_seq_id> <PDBx:value>109.4</PDBx:value> </PDBx:pdbx_struct_conn_angle> <PDBx:pdbx_struct_conn_angle id="14"> <PDBx:ptnr1_PDB_ins_code xsi:nil="true" /> <PDBx:ptnr1_label_asym_id>A</PDBx:ptnr1_label_asym_id> <PDBx:ptnr1_label_atom_id>OD</PDBx:ptnr1_label_atom_id> <PDBx:ptnr1_label_comp_id>ASP</PDBx:ptnr1_label_comp_id> <PDBx:ptnr1_label_seq_id>125</PDBx:ptnr1_label_seq_id> <PDBx:ptnr2_PDB_ins_code>ZN</PDBx:ptnr2_PDB_ins_code> <PDBx:ptnr2_label_asym_id>A</PDBx:ptnr2_label_asym_id> <PDBx:ptnr2_label_atom_id xsi:nil="true" /> <PDBx:ptnr2_label_comp_id>ZN</PDBx:ptnr2_label_comp_id> <PDBx:ptnr2_label_seq_id>501</PDBx:ptnr2_label_seq_id> <PDBx:ptnr3_PDB_ins_code>NE</PDBx:ptnr3_PDB_ins_code> <PDBx:ptnr3_label_asym_id>A</PDBx:ptnr3_label_asym_id> <PDBx:ptnr3_label_atom_id xsi:nil="true" /> <PDBx:ptnr3_label_comp_id>HIS</PDBx:ptnr3_label_comp_id> <PDBx:ptnr3_label_seq_id>421</PDBx:ptnr3_label_seq_id> <PDBx:value>90.4</PDBx:value> </PDBx:pdbx_struct_conn_angle> <PDBx:pdbx_struct_conn_angle id="15"> <PDBx:ptnr1_PDB_ins_code xsi:nil="true" /> <PDBx:ptnr1_label_asym_id>A</PDBx:ptnr1_label_asym_id> <PDBx:ptnr1_label_atom_id>OE</PDBx:ptnr1_label_atom_id> <PDBx:ptnr1_label_comp_id>GLU</PDBx:ptnr1_label_comp_id> <PDBx:ptnr1_label_seq_id>160</PDBx:ptnr1_label_seq_id> <PDBx:ptnr2_PDB_ins_code>ZN</PDBx:ptnr2_PDB_ins_code> <PDBx:ptnr2_label_asym_id>A</PDBx:ptnr2_label_asym_id> <PDBx:ptnr2_label_atom_id xsi:nil="true" /> <PDBx:ptnr2_label_comp_id>ZN</PDBx:ptnr2_label_comp_id> <PDBx:ptnr2_label_seq_id>501</PDBx:ptnr2_label_seq_id> <PDBx:ptnr3_PDB_ins_code>NE</PDBx:ptnr3_PDB_ins_code> <PDBx:ptnr3_label_asym_id>A</PDBx:ptnr3_label_asym_id> <PDBx:ptnr3_label_atom_id xsi:nil="true" /> <PDBx:ptnr3_label_comp_id>HIS</PDBx:ptnr3_label_comp_id> <PDBx:ptnr3_label_seq_id>421</PDBx:ptnr3_label_seq_id> <PDBx:value>111.3</PDBx:value> </PDBx:pdbx_struct_conn_angle> <PDBx:pdbx_struct_conn_angle id="16"> <PDBx:ptnr1_PDB_ins_code xsi:nil="true" /> <PDBx:ptnr1_label_asym_id>A</PDBx:ptnr1_label_asym_id> <PDBx:ptnr1_label_atom_id>O</PDBx:ptnr1_label_atom_id> <PDBx:ptnr1_label_comp_id>HOH</PDBx:ptnr1_label_comp_id> <PDBx:ptnr1_label_seq_id>3001</PDBx:ptnr1_label_seq_id> <PDBx:ptnr2_PDB_ins_code>ZN</PDBx:ptnr2_PDB_ins_code> <PDBx:ptnr2_label_asym_id>A</PDBx:ptnr2_label_asym_id> <PDBx:ptnr2_label_atom_id xsi:nil="true" /> <PDBx:ptnr2_label_comp_id>ZN</PDBx:ptnr2_label_comp_id> <PDBx:ptnr2_label_seq_id>501</PDBx:ptnr2_label_seq_id> <PDBx:ptnr3_PDB_ins_code>NE</PDBx:ptnr3_PDB_ins_code> <PDBx:ptnr3_label_asym_id>A</PDBx:ptnr3_label_asym_id> <PDBx:ptnr3_label_atom_id xsi:nil="true" /> <PDBx:ptnr3_label_comp_id>HIS</PDBx:ptnr3_label_comp_id> <PDBx:ptnr3_label_seq_id>421</PDBx:ptnr3_label_seq_id> <PDBx:value>138.9</PDBx:value> </PDBx:pdbx_struct_conn_angle> <PDBx:pdbx_struct_conn_angle id="17"> <PDBx:ptnr1_PDB_ins_code xsi:nil="true" /> <PDBx:ptnr1_label_asym_id>B</PDBx:ptnr1_label_asym_id> <PDBx:ptnr1_label_atom_id>O</PDBx:ptnr1_label_atom_id> <PDBx:ptnr1_label_comp_id>HOH</PDBx:ptnr1_label_comp_id> <PDBx:ptnr1_label_seq_id>3001</PDBx:ptnr1_label_seq_id> <PDBx:ptnr2_PDB_ins_code>ZN</PDBx:ptnr2_PDB_ins_code> <PDBx:ptnr2_label_asym_id>B</PDBx:ptnr2_label_asym_id> <PDBx:ptnr2_label_atom_id xsi:nil="true" /> <PDBx:ptnr2_label_comp_id>ZN</PDBx:ptnr2_label_comp_id> <PDBx:ptnr2_label_seq_id>500</PDBx:ptnr2_label_seq_id> <PDBx:ptnr3_PDB_ins_code>NE</PDBx:ptnr3_PDB_ins_code> <PDBx:ptnr3_label_asym_id>B</PDBx:ptnr3_label_asym_id> <PDBx:ptnr3_label_atom_id xsi:nil="true" /> <PDBx:ptnr3_label_comp_id>HIS</PDBx:ptnr3_label_comp_id> <PDBx:ptnr3_label_seq_id>114</PDBx:ptnr3_label_seq_id> <PDBx:value>106.4</PDBx:value> </PDBx:pdbx_struct_conn_angle> <PDBx:pdbx_struct_conn_angle id="18"> <PDBx:ptnr1_PDB_ins_code xsi:nil="true" /> <PDBx:ptnr1_label_asym_id>B</PDBx:ptnr1_label_asym_id> <PDBx:ptnr1_label_atom_id>O</PDBx:ptnr1_label_atom_id> <PDBx:ptnr1_label_comp_id>HOH</PDBx:ptnr1_label_comp_id> <PDBx:ptnr1_label_seq_id>3001</PDBx:ptnr1_label_seq_id> <PDBx:ptnr2_PDB_ins_code>ZN</PDBx:ptnr2_PDB_ins_code> <PDBx:ptnr2_label_asym_id>B</PDBx:ptnr2_label_asym_id> <PDBx:ptnr2_label_atom_id xsi:nil="true" /> <PDBx:ptnr2_label_comp_id>ZN</PDBx:ptnr2_label_comp_id> <PDBx:ptnr2_label_seq_id>500</PDBx:ptnr2_label_seq_id> <PDBx:ptnr3_PDB_ins_code>OD</PDBx:ptnr3_PDB_ins_code> <PDBx:ptnr3_label_asym_id>B</PDBx:ptnr3_label_asym_id> <PDBx:ptnr3_label_atom_id xsi:nil="true" /> <PDBx:ptnr3_label_comp_id>ASP</PDBx:ptnr3_label_comp_id> <PDBx:ptnr3_label_seq_id>125</PDBx:ptnr3_label_seq_id> <PDBx:value>100.5</PDBx:value> </PDBx:pdbx_struct_conn_angle> <PDBx:pdbx_struct_conn_angle id="19"> <PDBx:ptnr1_PDB_ins_code xsi:nil="true" /> <PDBx:ptnr1_label_asym_id>B</PDBx:ptnr1_label_asym_id> <PDBx:ptnr1_label_atom_id>NE</PDBx:ptnr1_label_atom_id> <PDBx:ptnr1_label_comp_id>HIS</PDBx:ptnr1_label_comp_id> <PDBx:ptnr1_label_seq_id>114</PDBx:ptnr1_label_seq_id> <PDBx:ptnr2_PDB_ins_code>ZN</PDBx:ptnr2_PDB_ins_code> <PDBx:ptnr2_label_asym_id>B</PDBx:ptnr2_label_asym_id> <PDBx:ptnr2_label_atom_id xsi:nil="true" /> <PDBx:ptnr2_label_comp_id>ZN</PDBx:ptnr2_label_comp_id> <PDBx:ptnr2_label_seq_id>500</PDBx:ptnr2_label_seq_id> <PDBx:ptnr3_PDB_ins_code>OD</PDBx:ptnr3_PDB_ins_code> <PDBx:ptnr3_label_asym_id>B</PDBx:ptnr3_label_asym_id> <PDBx:ptnr3_label_atom_id xsi:nil="true" /> <PDBx:ptnr3_label_comp_id>ASP</PDBx:ptnr3_label_comp_id> <PDBx:ptnr3_label_seq_id>125</PDBx:ptnr3_label_seq_id> <PDBx:value>115.6</PDBx:value> </PDBx:pdbx_struct_conn_angle> <PDBx:pdbx_struct_conn_angle id="20"> <PDBx:ptnr1_PDB_ins_code xsi:nil="true" /> <PDBx:ptnr1_label_asym_id>B</PDBx:ptnr1_label_asym_id> <PDBx:ptnr1_label_atom_id>O</PDBx:ptnr1_label_atom_id> <PDBx:ptnr1_label_comp_id>HOH</PDBx:ptnr1_label_comp_id> <PDBx:ptnr1_label_seq_id>3001</PDBx:ptnr1_label_seq_id> <PDBx:ptnr2_PDB_ins_code>ZN</PDBx:ptnr2_PDB_ins_code> <PDBx:ptnr2_label_asym_id>B</PDBx:ptnr2_label_asym_id> <PDBx:ptnr2_label_atom_id xsi:nil="true" /> <PDBx:ptnr2_label_comp_id>ZN</PDBx:ptnr2_label_comp_id> <PDBx:ptnr2_label_seq_id>500</PDBx:ptnr2_label_seq_id> <PDBx:ptnr3_PDB_ins_code>NE</PDBx:ptnr3_PDB_ins_code> <PDBx:ptnr3_label_asym_id>B</PDBx:ptnr3_label_asym_id> <PDBx:ptnr3_label_atom_id xsi:nil="true" /> <PDBx:ptnr3_label_comp_id>HIS</PDBx:ptnr3_label_comp_id> <PDBx:ptnr3_label_seq_id>226</PDBx:ptnr3_label_seq_id> <PDBx:value>123.2</PDBx:value> </PDBx:pdbx_struct_conn_angle> <PDBx:pdbx_struct_conn_angle id="21"> <PDBx:ptnr1_PDB_ins_code xsi:nil="true" /> <PDBx:ptnr1_label_asym_id>B</PDBx:ptnr1_label_asym_id> <PDBx:ptnr1_label_atom_id>NE</PDBx:ptnr1_label_atom_id> <PDBx:ptnr1_label_comp_id>HIS</PDBx:ptnr1_label_comp_id> <PDBx:ptnr1_label_seq_id>114</PDBx:ptnr1_label_seq_id> <PDBx:ptnr2_PDB_ins_code>ZN</PDBx:ptnr2_PDB_ins_code> <PDBx:ptnr2_label_asym_id>B</PDBx:ptnr2_label_asym_id> <PDBx:ptnr2_label_atom_id xsi:nil="true" /> <PDBx:ptnr2_label_comp_id>ZN</PDBx:ptnr2_label_comp_id> <PDBx:ptnr2_label_seq_id>500</PDBx:ptnr2_label_seq_id> <PDBx:ptnr3_PDB_ins_code>NE</PDBx:ptnr3_PDB_ins_code> <PDBx:ptnr3_label_asym_id>B</PDBx:ptnr3_label_asym_id> <PDBx:ptnr3_label_atom_id xsi:nil="true" /> <PDBx:ptnr3_label_comp_id>HIS</PDBx:ptnr3_label_comp_id> <PDBx:ptnr3_label_seq_id>226</PDBx:ptnr3_label_seq_id> <PDBx:value>123.2</PDBx:value> </PDBx:pdbx_struct_conn_angle> <PDBx:pdbx_struct_conn_angle id="22"> <PDBx:ptnr1_PDB_ins_code xsi:nil="true" /> <PDBx:ptnr1_label_asym_id>B</PDBx:ptnr1_label_asym_id> <PDBx:ptnr1_label_atom_id>OD</PDBx:ptnr1_label_atom_id> <PDBx:ptnr1_label_comp_id>ASP</PDBx:ptnr1_label_comp_id> <PDBx:ptnr1_label_seq_id>125</PDBx:ptnr1_label_seq_id> <PDBx:ptnr2_PDB_ins_code>ZN</PDBx:ptnr2_PDB_ins_code> <PDBx:ptnr2_label_asym_id>B</PDBx:ptnr2_label_asym_id> <PDBx:ptnr2_label_atom_id xsi:nil="true" /> <PDBx:ptnr2_label_comp_id>ZN</PDBx:ptnr2_label_comp_id> <PDBx:ptnr2_label_seq_id>500</PDBx:ptnr2_label_seq_id> <PDBx:ptnr3_PDB_ins_code>NE</PDBx:ptnr3_PDB_ins_code> <PDBx:ptnr3_label_asym_id>B</PDBx:ptnr3_label_asym_id> <PDBx:ptnr3_label_atom_id xsi:nil="true" /> <PDBx:ptnr3_label_comp_id>HIS</PDBx:ptnr3_label_comp_id> <PDBx:ptnr3_label_seq_id>226</PDBx:ptnr3_label_seq_id> <PDBx:value>82.7</PDBx:value> </PDBx:pdbx_struct_conn_angle> <PDBx:pdbx_struct_conn_angle id="23"> <PDBx:ptnr1_PDB_ins_code xsi:nil="true" /> <PDBx:ptnr1_label_asym_id>B</PDBx:ptnr1_label_asym_id> <PDBx:ptnr1_label_atom_id>OE</PDBx:ptnr1_label_atom_id> <PDBx:ptnr1_label_comp_id>GLU</PDBx:ptnr1_label_comp_id> <PDBx:ptnr1_label_seq_id>160</PDBx:ptnr1_label_seq_id> <PDBx:ptnr2_PDB_ins_code>ZN</PDBx:ptnr2_PDB_ins_code> <PDBx:ptnr2_label_asym_id>B</PDBx:ptnr2_label_asym_id> <PDBx:ptnr2_label_atom_id xsi:nil="true" /> <PDBx:ptnr2_label_comp_id>ZN</PDBx:ptnr2_label_comp_id> <PDBx:ptnr2_label_seq_id>501</PDBx:ptnr2_label_seq_id> <PDBx:ptnr3_PDB_ins_code>OD</PDBx:ptnr3_PDB_ins_code> <PDBx:ptnr3_label_asym_id>B</PDBx:ptnr3_label_asym_id> <PDBx:ptnr3_label_atom_id xsi:nil="true" /> <PDBx:ptnr3_label_comp_id>ASP</PDBx:ptnr3_label_comp_id> <PDBx:ptnr3_label_seq_id>125</PDBx:ptnr3_label_seq_id> <PDBx:value>148.6</PDBx:value> </PDBx:pdbx_struct_conn_angle> </PDBx:pdbx_struct_conn_angleCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 1 1 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 1 1 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 pdbx_struct_conn_angleCategory This property indicates that datablock has a category holder pdbx_struct_conn_angleCategory. pdbx_struct_conn_angleCategory This property indicates that pdbx_struct_conn_angleCategory. has a category pdbx_struct_conn_angle. pdbx_struct_conn_angleItem Abstract datatype property for pdbx_struct_conn_angle items. reference_to_pdbx_struct_conn_angle cross-reference to pdbx_struct_conn_angle. referenced_by_pdbx_struct_conn_angle cross-reference from pdbx_struct_conn_angle. pdbx_struct_conn_angle.ptnr1_PDB_ins_code A component of the identifier for partner 1 of the structure angle. This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. pdbx_struct_conn_angle.ptnr1_auth_alt_id A component of the identifier for partner 1 of the structure angle. This data item is a pointer to attribute pdbx_auth_alt_id in category atom_site in the ATOM_SITE category. pdbx_struct_conn_angle.ptnr1_auth_asym_id A component of the identifier for partner 1 of the structure angle. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_struct_conn_angle.ptnr1_auth_atom_id A component of the identifier for partner 1 of the structure angle. This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. pdbx_struct_conn_angle.ptnr1_auth_comp_id A component of the identifier for partner 1 of the structure angle. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_struct_conn_angle.ptnr1_auth_seq_id A component of the identifier for partner 1 of the structure angle. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_struct_conn_angle.ptnr1_label_alt_id A component of the identifier for partner 1 of the structure angle. This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. pdbx_struct_conn_angle.ptnr1_label_asym_id A component of the identifier for partner 1 of the structure angle. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. pdbx_struct_conn_angle.ptnr1_label_atom_id A component of the identifier for partner 1 of the structure angle. This data item is a pointer to attribute label_atom_id in category atom_site in the ATOM_SITE category. pdbx_struct_conn_angle.ptnr1_label_comp_id A component of the identifier for partner 1 of the structure angle. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. pdbx_struct_conn_angle.ptnr1_label_seq_id A component of the identifier for partner 1 of the structure angle. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. pdbx_struct_conn_angle.ptnr1_symmetry Describes the symmetry operation that should be applied to the atom specified by attribute ptnr1_label* in category pdbx_struct_conn_angle to generate the first partner in the structure angle. 7th symm. posn.; +a on x; -b on y 7_645 pdbx_struct_conn_angle.ptnr2_PDB_ins_code A component of the identifier for partner 1 of the structure angle. This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. pdbx_struct_conn_angle.ptnr2_auth_alt_id A component of the identifier for partner 2 of the structure angle. This data item is a pointer to attribute pdbx_auth_alt_id in category atom_site in the ATOM_SITE category. pdbx_struct_conn_angle.ptnr2_auth_asym_id A component of the identifier for partner 2 of the structure angle. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_struct_conn_angle.ptnr2_auth_atom_id A component of the identifier for partner 2 of the structure angle. This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. pdbx_struct_conn_angle.ptnr2_auth_comp_id A component of the identifier for partner 2 of the structure angle. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_struct_conn_angle.ptnr2_auth_seq_id A component of the identifier for partner 2 of the structure angle. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_struct_conn_angle.ptnr2_label_alt_id A component of the identifier for partner 2 of the structure angle. This data item is a pointer to attribute label_alt.id in category atom_site in the ATOM_SITE category. pdbx_struct_conn_angle.ptnr2_label_asym_id A component of the identifier for partner 2 of the structure angle. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. pdbx_struct_conn_angle.ptnr2_label_atom_id A component of the identifier for partner 2 of the structure angle. This data item is a pointer to attribute label_atom_id in category atom_site in the ATOM_SITE category. pdbx_struct_conn_angle.ptnr2_label_comp_id A component of the identifier for partner 2 of the structure angle. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. pdbx_struct_conn_angle.ptnr2_label_seq_id A component of the identifier for partner 2 of the structure angle. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. pdbx_struct_conn_angle.ptnr2_symmetry Describes the symmetry operation that should be applied to the atom specified by attribute ptnr2_label* in category pdbx_struct_conn_angle to generate the second partner in the structure angle. pdbx_struct_conn_angle.ptnr3_PDB_ins_code A component of the identifier for partner 3 of the structure angle. This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. pdbx_struct_conn_angle.ptnr3_auth_alt_id A component of the identifier for partner 3 of the structure angle. This data item is a pointer to attribute pdbx_auth_alt_id in category atom_site in the ATOM_SITE category. pdbx_struct_conn_angle.ptnr3_auth_asym_id A component of the identifier for partner 3 of the structure angle. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_struct_conn_angle.ptnr3_auth_atom_id A component of the identifier for partner 3 of the structure angle. This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. pdbx_struct_conn_angle.ptnr3_auth_comp_id A component of the identifier for partner 3 of the structure angle. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_struct_conn_angle.ptnr3_auth_seq_id A component of the identifier for partner 1 of the structure angle. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_struct_conn_angle.ptnr3_label_alt_id A component of the identifier for partner 3 of the structure angle. This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. pdbx_struct_conn_angle.ptnr3_label_asym_id A component of the identifier for partner 3 of the structure angle. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. pdbx_struct_conn_angle.ptnr3_label_atom_id A component of the identifier for partner 3 of the structure angle. This data item is a pointer to attribute label_atom_id in category atom_site in the ATOM_SITE category. pdbx_struct_conn_angle.ptnr3_label_comp_id A component of the identifier for partner 3 of the structure angle. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. pdbx_struct_conn_angle.ptnr3_label_seq_id A component of the identifier for partner 1 of the structure angle. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. pdbx_struct_conn_angle.ptnr3_symmetry Describes the symmetry operation that should be applied to the atom specified by attribute ptnr3_label* in category pdbx_struct_conn_angle to generate the first partner in the structure angle. 7th symm. posn.; +a on x; -b on y 7_645 pdbx_struct_conn_angle.value Angle in degrees defined by the three sites attribute ptnr1_label_atom_id, in category pdbx_struct_conn_angle attribute ptnr2_label_atom_id in category pdbx_struct_conn_angle attribute ptnr3_label_atom_id in category pdbx_struct_conn_angle pdbx_struct_conn_angle.value_esd The standard uncertainty (estimated standard deviation) of attribute value in category pdbx_struct_conn_angle pdbx_struct_conn_angle.id The value of attribute id in category pdbx_struct_conn_angle must uniquely identify a record in the PDBX_STRUCT_CONN_ANGLE list. Note that this item need not be a number; it can be any unique identifier. 0 pdbx_struct_entity_inst Data items in the PDBX_STRUCT_ENTITY_INST category record details about the structural elements in the deposited entry. The entity instance is a method neutral identifier for the observed molecular entities in the deposited coordinate set. Example 1 - <PDBx:pdbx_struct_entity_instCategory> <PDBx:pdbx_struct_entity_inst id="A"> <PDBx:details>one monomer of the dimeric enzyme</PDBx:details> <PDBx:entity_id>1</PDBx:entity_id> </PDBx:pdbx_struct_entity_inst> <PDBx:pdbx_struct_entity_inst id="B"> <PDBx:details>one monomer of the dimeric enzyme</PDBx:details> <PDBx:entity_id>1</PDBx:entity_id> </PDBx:pdbx_struct_entity_inst> </PDBx:pdbx_struct_entity_instCategory> 0 1 0 1 1 pdbx_struct_entity_instCategory This property indicates that datablock has a category holder pdbx_struct_entity_instCategory. pdbx_struct_entity_instCategory This property indicates that pdbx_struct_entity_instCategory. has a category pdbx_struct_entity_inst. pdbx_struct_entity_instItem Abstract datatype property for pdbx_struct_entity_inst items. reference_to_pdbx_struct_entity_inst cross-reference to pdbx_struct_entity_inst. referenced_by_pdbx_struct_entity_inst cross-reference from pdbx_struct_entity_inst. pdbx_struct_entity_inst.details A description of special aspects of this portion of the contents of the deposited unit. The drug binds to this enzyme in two roughly twofold symmetric modes. Hence this biological unit (3) is roughly twofold symmetric to biological unit (2). Disorder in the protein chain indicated with alternative ID 2 should be used with this biological unit. pdbx_struct_entity_inst.entity_id This data item is a pointer to attribute id in category entity in the ENTITY category. pdbx_struct_entity_inst.id The value of attribute id in category pdbx_struct_entity_inst must uniquely identify a record in the PDBX_STRUCT_ENTITY_INST list. The entity instance is a method neutral identifier for the observed molecular entities in the deposited coordinate set. 1 A 2B3 0 pdbx_struct_group_component_range Data items in the PDBX_STRUCT_GROUP_COMPONENT_RANGE category define a structural group as a continuous span chemical components. Example 1 - <PDBx:pdbx_struct_group_component_rangeCategory> <PDBx:pdbx_struct_group_component_range ordinal="1"> <PDBx:PDB_model_num>1</PDBx:PDB_model_num> <PDBx:beg_PDB_ins_code xsi:nil="true" /> <PDBx:beg_auth_asym_id>A</PDBx:beg_auth_asym_id> <PDBx:beg_auth_comp_id>MLU</PDBx:beg_auth_comp_id> <PDBx:beg_auth_seq_id>1</PDBx:beg_auth_seq_id> <PDBx:end_PDB_ins_code xsi:nil="true" /> <PDBx:end_auth_asym_id>A</PDBx:end_auth_asym_id> <PDBx:end_auth_comp_id>RAM</PDBx:end_auth_comp_id> <PDBx:end_auth_seq_id>10</PDBx:end_auth_seq_id> <PDBx:struct_group_id>1</PDBx:struct_group_id> </PDBx:pdbx_struct_group_component_range> </PDBx:pdbx_struct_group_component_rangeCategory> 0 1 0 1 1 1 1 1 1 1 0 1 0 1 0 1 0 1 0 1 1 1 1 1 1 1 0 1 0 1 0 1 0 1 1 1 1 pdbx_struct_group_component_rangeCategory This property indicates that datablock has a category holder pdbx_struct_group_component_rangeCategory. pdbx_struct_group_component_rangeCategory This property indicates that pdbx_struct_group_component_rangeCategory. has a category pdbx_struct_group_component_range. pdbx_struct_group_component_rangeItem Abstract datatype property for pdbx_struct_group_component_range items. reference_to_pdbx_struct_group_component_range cross-reference to pdbx_struct_group_component_range. referenced_by_pdbx_struct_group_component_range cross-reference from pdbx_struct_group_component_range. pdbx_struct_group_component_range.PDB_model_num Part of the identifier for the component range in this group assignment. This data item is a pointer to attribute pdbx_PDB_model_num in category atom_site in the ATOM_SITE category. pdbx_struct_group_component_range.beg_PDB_ins_code Part of the identifier for the component range in this group assignment. This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. pdbx_struct_group_component_range.beg_auth_asym_id Part of the identifier for the component range in this group assignment. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_struct_group_component_range.beg_auth_comp_id Part of the identifier for the component range in this group assignment. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_struct_group_component_range.beg_auth_seq_id Part of the identifier for the component range in this group assignment. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_struct_group_component_range.beg_label_alt_id Part of the identifier for the component range in this group assignment. This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. pdbx_struct_group_component_range.beg_label_asym_id Part of the identifier for the component range in this group assignment. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. pdbx_struct_group_component_range.beg_label_comp_id Part of the identifier for the component range in this group assignment. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. pdbx_struct_group_component_range.beg_label_seq_id Part of the identifier for the component range in this group assignment. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. pdbx_struct_group_component_range.end_PDB_ins_code Part of the identifier for the component range in this group assignment. This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. pdbx_struct_group_component_range.end_auth_asym_id Part of the identifier for the component range in this group assignment. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_struct_group_component_range.end_auth_comp_id Part of the identifier for the component range in this group assignment. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_struct_group_component_range.end_auth_seq_id Part of the identifier for the component range in this group assignment. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_struct_group_component_range.end_label_alt_id Part of the identifier for the component range in this group assignment. This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. pdbx_struct_group_component_range.end_label_asym_id Part of the identifier for the component range in this group assignment. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. pdbx_struct_group_component_range.end_label_comp_id Part of the identifier for the component range in this group assignment. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. pdbx_struct_group_component_range.end_label_seq_id Part of the identifier for the component range in this group assignment. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. pdbx_struct_group_component_range.struct_group_id This data item is a pointer to attribute struct_group_id in category pdbx_struct_group_list in the PDBX_STRUCT_GROUP_LIST category. pdbx_struct_group_component_range.ordinal The value of attribute id in category pdbx_struct_group_component_range must uniquely identify a record in the PDBX_STRUCT_GROUP_COMPONENT_RANGE list. 0 pdbx_struct_group_components Data items in the PDBX_STRUCT_GROUP_COMPONENTS category list component-level group assignments within the entry. Groups are defined and described in category PDBX_STRUCT_GROUP_LIST. Example 1 <PDBx:pdbx_struct_group_componentsCategory> <PDBx:pdbx_struct_group_components ordinal="1"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:PDB_model_num>1</PDBx:PDB_model_num> <PDBx:auth_asym_id>A</PDBx:auth_asym_id> <PDBx:auth_comp_id>MLU</PDBx:auth_comp_id> <PDBx:auth_seq_id>1</PDBx:auth_seq_id> <PDBx:struct_group_id>1</PDBx:struct_group_id> </PDBx:pdbx_struct_group_components> <PDBx:pdbx_struct_group_components ordinal="2"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:PDB_model_num>1</PDBx:PDB_model_num> <PDBx:auth_asym_id>A</PDBx:auth_asym_id> <PDBx:auth_comp_id>OMZ</PDBx:auth_comp_id> <PDBx:auth_seq_id>2</PDBx:auth_seq_id> <PDBx:struct_group_id>1</PDBx:struct_group_id> </PDBx:pdbx_struct_group_components> <PDBx:pdbx_struct_group_components ordinal="3"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:PDB_model_num>1</PDBx:PDB_model_num> <PDBx:auth_asym_id>A</PDBx:auth_asym_id> <PDBx:auth_comp_id>ASN</PDBx:auth_comp_id> <PDBx:auth_seq_id>3</PDBx:auth_seq_id> <PDBx:struct_group_id>1</PDBx:struct_group_id> </PDBx:pdbx_struct_group_components> <PDBx:pdbx_struct_group_components ordinal="4"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:PDB_model_num>1</PDBx:PDB_model_num> <PDBx:auth_asym_id>A</PDBx:auth_asym_id> <PDBx:auth_comp_id>GHP</PDBx:auth_comp_id> <PDBx:auth_seq_id>4</PDBx:auth_seq_id> <PDBx:struct_group_id>1</PDBx:struct_group_id> </PDBx:pdbx_struct_group_components> <PDBx:pdbx_struct_group_components ordinal="5"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:PDB_model_num>1</PDBx:PDB_model_num> <PDBx:auth_asym_id>A</PDBx:auth_asym_id> <PDBx:auth_comp_id>GHP</PDBx:auth_comp_id> <PDBx:auth_seq_id>5</PDBx:auth_seq_id> <PDBx:struct_group_id>1</PDBx:struct_group_id> </PDBx:pdbx_struct_group_components> <PDBx:pdbx_struct_group_components ordinal="6"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:PDB_model_num>1</PDBx:PDB_model_num> <PDBx:auth_asym_id>A</PDBx:auth_asym_id> <PDBx:auth_comp_id>OMX</PDBx:auth_comp_id> <PDBx:auth_seq_id>6</PDBx:auth_seq_id> <PDBx:struct_group_id>1</PDBx:struct_group_id> </PDBx:pdbx_struct_group_components> <PDBx:pdbx_struct_group_components ordinal="7"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:PDB_model_num>1</PDBx:PDB_model_num> <PDBx:auth_asym_id>A</PDBx:auth_asym_id> <PDBx:auth_comp_id>3FG</PDBx:auth_comp_id> <PDBx:auth_seq_id>7</PDBx:auth_seq_id> <PDBx:struct_group_id>1</PDBx:struct_group_id> </PDBx:pdbx_struct_group_components> <PDBx:pdbx_struct_group_components ordinal="8"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:PDB_model_num>1</PDBx:PDB_model_num> <PDBx:auth_asym_id>A</PDBx:auth_asym_id> <PDBx:auth_comp_id>ERE</PDBx:auth_comp_id> <PDBx:auth_seq_id>8</PDBx:auth_seq_id> <PDBx:struct_group_id>1</PDBx:struct_group_id> </PDBx:pdbx_struct_group_components> <PDBx:pdbx_struct_group_components ordinal="9"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:PDB_model_num>1</PDBx:PDB_model_num> <PDBx:auth_asym_id>A</PDBx:auth_asym_id> <PDBx:auth_comp_id>BGC</PDBx:auth_comp_id> <PDBx:auth_seq_id>9</PDBx:auth_seq_id> <PDBx:struct_group_id>1</PDBx:struct_group_id> </PDBx:pdbx_struct_group_components> <PDBx:pdbx_struct_group_components ordinal="10"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:PDB_model_num>1</PDBx:PDB_model_num> <PDBx:auth_asym_id>A</PDBx:auth_asym_id> <PDBx:auth_comp_id>RAM</PDBx:auth_comp_id> <PDBx:auth_seq_id>10</PDBx:auth_seq_id> <PDBx:struct_group_id>1</PDBx:struct_group_id> </PDBx:pdbx_struct_group_components> </PDBx:pdbx_struct_group_componentsCategory> 0 1 0 1 1 1 1 1 1 1 0 1 0 1 0 1 0 1 1 1 1 pdbx_struct_group_componentsCategory This property indicates that datablock has a category holder pdbx_struct_group_componentsCategory. pdbx_struct_group_componentsCategory This property indicates that pdbx_struct_group_componentsCategory. has a category pdbx_struct_group_components. pdbx_struct_group_componentsItem Abstract datatype property for pdbx_struct_group_components items. reference_to_pdbx_struct_group_components cross-reference to pdbx_struct_group_components. referenced_by_pdbx_struct_group_components cross-reference from pdbx_struct_group_components. pdbx_struct_group_components.PDB_ins_code Part of the identifier for the component in this group assignment. This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. pdbx_struct_group_components.PDB_model_num Part of the identifier for the component in this group assignment. This data item is a pointer to attribute pdbx_PDB_model_num in category atom_site in the ATOM_SITE category. pdbx_struct_group_components.auth_asym_id Part of the identifier for the component in this group assignment. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_struct_group_components.auth_comp_id Part of the identifier for the component in this group assignment. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_struct_group_components.auth_seq_id Part of the identifier for the component in this group assignment. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_struct_group_components.label_alt_id Part of the identifier for the component in this group assignment. This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. pdbx_struct_group_components.label_asym_id Part of the identifier for the component in this group assignment. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. pdbx_struct_group_components.label_comp_id Part of the identifier for the component in this group assignment. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. pdbx_struct_group_components.label_seq_id Part of the identifier for the component in this group assignment. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. pdbx_struct_group_components.struct_group_id The value of attribute group_id in category pdbx_struct_group_components identifies the group assignment for the component. This is a reference to the identifier for group definition in category PDBX_STRUCT_GROUP_LIST. pdbx_struct_group_components.ordinal The value of attribute ordinal in category pdbx_struct_group_components must uniquely identify each item in the PDBX_STRUCT_GROUP_COMPONENTS list. This is an integer serial number. 0 pdbx_struct_group_list Data items in the PDBX_STRUCT_GROUP_LIST define groups of related components or atoms. Example 1 - <PDBx:pdbx_struct_group_listCategory> <PDBx:pdbx_struct_group_list struct_group_id="1"> <PDBx:description> Decaplanin is a tricyclic glycopeptide. The scaffold is a heptapeptide with the configuration D-D-L-D-D-L-L, glycosylated by a monosaccharide and a disaccharide</PDBx:description> <PDBx:group_enumeration_type>component</PDBx:group_enumeration_type> <PDBx:name>DECAPLANIN</PDBx:name> <PDBx:type>MolecularComplex</PDBx:type> </PDBx:pdbx_struct_group_list> </PDBx:pdbx_struct_group_listCategory> 1 1 1 1 1 1 0 1 0 1 1 1 1 pdbx_struct_group_listCategory This property indicates that datablock has a category holder pdbx_struct_group_listCategory. pdbx_struct_group_listCategory This property indicates that pdbx_struct_group_listCategory. has a category pdbx_struct_group_list. pdbx_struct_group_listItem Abstract datatype property for pdbx_struct_group_list items. reference_to_pdbx_struct_group_list cross-reference to pdbx_struct_group_list. referenced_by_pdbx_struct_group_list cross-reference from pdbx_struct_group_list. pdbx_struct_group_list.description The description of the group. atom component component_range The manner in which the group is defined. Groups consist of collections within the set of deposited coordinates which can be defined in terms of a list of chemical components in category PDBX_STRUCT_GROUP_COMPONENTS, ranges of chemical components in PDBX_STRUCT_GROUP_COMPONENT_RANGE, or as individual atoms using attribute pdbx_group_id. in category atom_site Groups can be composed of selections from multiple categories in which case the enumeration types are separated by commas. a list of components component a selection of listed components and component range selections component,component_range pdbx_struct_group_list.name The name of the group. pdbx_struct_group_list.selection A qualification of the subset of atoms in the group. all atoms in specified range all main chain atoms only mnc side chain atoms only sdc pdbx_struct_group_list.selection_details A text description of subset of the atom selection in the group. Molecular Complex Heterogen Complex TLS group NCS group A selected list of group types. pdbx_struct_group_list.struct_group_id The unique identifier for the group. 0 pdbx_struct_info Special features of this structural entry. Example 1 - <PDBx:pdbx_struct_infoCategory> <PDBx:pdbx_struct_info type="nonpolymer_zero_occupancy_flag" value="Y"></PDBx:pdbx_struct_info> <PDBx:pdbx_struct_info type="polymer_zero_occupancy_flag" value="Y"></PDBx:pdbx_struct_info> <PDBx:pdbx_struct_info type="multiple_model_flag" value="Y"></PDBx:pdbx_struct_info> <PDBx:pdbx_struct_info type="multiple_model_details" value="Model 3 missing ligand ACX"></PDBx:pdbx_struct_info> <PDBx:pdbx_struct_info type="nonpolymer_details" value="Disordered ligand geometry for C34 with missing pyridine ring"></PDBx:pdbx_struct_info> <PDBx:pdbx_struct_info type="missing atoms in alternate conformations" value="Y"></PDBx:pdbx_struct_info> </PDBx:pdbx_struct_infoCategory> 0 1 1 1 pdbx_struct_infoCategory This property indicates that datablock has a category holder pdbx_struct_infoCategory. pdbx_struct_infoCategory This property indicates that pdbx_struct_infoCategory. has a category pdbx_struct_info. pdbx_struct_infoItem Abstract datatype property for pdbx_struct_info items. reference_to_pdbx_struct_info cross-reference to pdbx_struct_info. referenced_by_pdbx_struct_info cross-reference from pdbx_struct_info. pdbx_struct_info.details Additional details about this information item. nonpolymer_zero_occupancy_flag polymer_zero_occupancy_flag multiple_model_flag multiple_model_details nonpolymer_details missing atoms in alternate conformations The information category/type for this item. pdbx_struct_info.value The value of this information item. 0 pdbx_struct_legacy_oper_list Data items in the PDBX_STRUCT_LEGACY_OPER_LIST category describe Cartesian rotation and translation operations required to generate or transform the coordinates deposited with this entry. This category provides a container for matrices used to construct icosahedral assemblies in legacy entries. Example 1 - <PDBx:pdbx_struct_legacy_oper_listCategory> <PDBx:pdbx_struct_legacy_oper_list id="2"> <PDBx:matrix11>0.247</PDBx:matrix11> <PDBx:matrix12>0.935</PDBx:matrix12> <PDBx:matrix13>0.256</PDBx:matrix13> <PDBx:matrix21>0.929</PDBx:matrix21> <PDBx:matrix22>0.153</PDBx:matrix22> <PDBx:matrix23>0.337</PDBx:matrix23> <PDBx:matrix31>0.276</PDBx:matrix31> <PDBx:matrix32>0.321</PDBx:matrix32> <PDBx:matrix33>-0.906</PDBx:matrix33> <PDBx:vector1>-8.253</PDBx:vector1> <PDBx:vector2>-11.743</PDBx:vector2> <PDBx:vector3>-1.782</PDBx:vector3> </PDBx:pdbx_struct_legacy_oper_list> </PDBx:pdbx_struct_legacy_oper_listCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 pdbx_struct_legacy_oper_listCategory This property indicates that datablock has a category holder pdbx_struct_legacy_oper_listCategory. pdbx_struct_legacy_oper_listCategory This property indicates that pdbx_struct_legacy_oper_listCategory. has a category pdbx_struct_legacy_oper_list. pdbx_struct_legacy_oper_listItem Abstract datatype property for pdbx_struct_legacy_oper_list items. reference_to_pdbx_struct_legacy_oper_list cross-reference to pdbx_struct_legacy_oper_list. referenced_by_pdbx_struct_legacy_oper_list cross-reference from pdbx_struct_legacy_oper_list. pdbx_struct_legacy_oper_list.matrix11 The [1][1] element of the 3x3 matrix component of the transformation operation. pdbx_struct_legacy_oper_list.matrix12 The [1][2] element of the 3x3 matrix component of the transformation operation. pdbx_struct_legacy_oper_list.matrix13 The [1][3] element of the 3x3 matrix component of the transformation operation. pdbx_struct_legacy_oper_list.matrix21 The [2][1] element of the 3x3 matrix component of the transformation operation. pdbx_struct_legacy_oper_list.matrix22 The [2][2] element of the 3x3 matrix component of the transformation operation. pdbx_struct_legacy_oper_list.matrix23 The [2][3] element of the 3x3 matrix component of the transformation operation. pdbx_struct_legacy_oper_list.matrix31 The [3][1] element of the 3x3 matrix component of the transformation operation. pdbx_struct_legacy_oper_list.matrix32 The [3][2] element of the 3x3 matrix component of the transformation operation. pdbx_struct_legacy_oper_list.matrix33 The [3][3] element of the 3x3 matrix component of the transformation operation. pdbx_struct_legacy_oper_list.name A descriptive name for the transformation operation. identity matrix two-fold rotation pdbx_struct_legacy_oper_list.vector1 The [1] element of the three-element vector component of the transformation operation. pdbx_struct_legacy_oper_list.vector2 The [2] element of the three-element vector component of the transformation operation. pdbx_struct_legacy_oper_list.vector3 The [3] element of the three-element vector component of the transformation operation. pdbx_struct_legacy_oper_list.id This integer value must uniquely identify a record in the PDBX_STRUCT_LEGACY_OPER_LIST list. 0 pdbx_struct_link Data items in the PDBX_STRUCT_LINK category record details about covalent linkages in the structure. <PDBx:pdbx_struct_linkCategory> <PDBx:pdbx_struct_link id="1"> <PDBx:pdbx_dist_value>2.217</PDBx:pdbx_dist_value> <PDBx:ptnr1_label_asym_id>A</PDBx:ptnr1_label_asym_id> <PDBx:ptnr1_label_atom_id>CO</PDBx:ptnr1_label_atom_id> <PDBx:ptnr1_label_comp_id>B12</PDBx:ptnr1_label_comp_id> <PDBx:ptnr1_label_seq_id>201</PDBx:ptnr1_label_seq_id> <PDBx:ptnr1_symmetry>1_555</PDBx:ptnr1_symmetry> <PDBx:ptnr2_label_asym_id>A</PDBx:ptnr2_label_asym_id> <PDBx:ptnr2_label_atom_id>NE2</PDBx:ptnr2_label_atom_id> <PDBx:ptnr2_label_comp_id>HIS</PDBx:ptnr2_label_comp_id> <PDBx:ptnr2_label_seq_id>16</PDBx:ptnr2_label_seq_id> <PDBx:ptnr2_symmetry>1_555</PDBx:ptnr2_symmetry> <PDBx:type>metalc</PDBx:type> </PDBx:pdbx_struct_link> <PDBx:pdbx_struct_link id="2"> <PDBx:pdbx_dist_value>2.222</PDBx:pdbx_dist_value> <PDBx:ptnr1_label_asym_id>C</PDBx:ptnr1_label_asym_id> <PDBx:ptnr1_label_atom_id>CO</PDBx:ptnr1_label_atom_id> <PDBx:ptnr1_label_comp_id>B12</PDBx:ptnr1_label_comp_id> <PDBx:ptnr1_label_seq_id>201</PDBx:ptnr1_label_seq_id> <PDBx:ptnr1_symmetry>1_555</PDBx:ptnr1_symmetry> <PDBx:ptnr2_label_asym_id>C</PDBx:ptnr2_label_asym_id> <PDBx:ptnr2_label_atom_id>NE2</PDBx:ptnr2_label_atom_id> <PDBx:ptnr2_label_comp_id>HIS</PDBx:ptnr2_label_comp_id> <PDBx:ptnr2_label_seq_id>16</PDBx:ptnr2_label_seq_id> <PDBx:ptnr2_symmetry>1_555</PDBx:ptnr2_symmetry> <PDBx:type>metalc</PDBx:type> </PDBx:pdbx_struct_link> </PDBx:pdbx_struct_linkCategory> 0 1 0 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 0 1 1 pdbx_struct_linkCategory This property indicates that datablock has a category holder pdbx_struct_linkCategory. pdbx_struct_linkCategory This property indicates that pdbx_struct_linkCategory. has a category pdbx_struct_link. pdbx_struct_linkItem Abstract datatype property for pdbx_struct_link items. reference_to_pdbx_struct_link cross-reference to pdbx_struct_link. referenced_by_pdbx_struct_link cross-reference from pdbx_struct_link. pdbx_struct_link.details Text description of the linkage. pdbx_struct_link.pdbx_dist_value The linkage distance in angstroms. pdbx_struct_link.ptnr1_label_alt_id A component of the identifier for partner 1 of the structure connection. pdbx_struct_link.ptnr1_label_asym_id A component of the identifier for partner 1 of the structure connection. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. pdbx_struct_link.ptnr1_label_atom_id A component of the identifier for partner 1 of the structure connection. This data item is a pointer to attribute atom_id in category chem_comp_atom in the CHEM_COMP_ATOM category. pdbx_struct_link.ptnr1_label_comp_id A component of the identifier for partner 1 of the structure connection. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. pdbx_struct_link.ptnr1_label_ins_code A component of the identifier for partner 1 of the structure connection. pdbx_struct_link.ptnr1_label_seq_id A component of the identifier for partner 1 of the structure connection. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. pdbx_struct_link.ptnr1_symmetry Describes the symmetry operation that should be applied to the atom set specified by attribute ptnr1_label* in category pdbx_struct_link to generate the first partner in the structure connection. 4th symmetry operation applied 4 7th symm. posn.; +a on x; -b on y 7_645 pdbx_struct_link.ptnr2_label_alt_id A component of the identifier for partner 2 of the structure connection. This data item is a pointer to attribute id in category atom_sites_alt in the ATOM_SITES_ALT category. pdbx_struct_link.ptnr2_label_asym_id A component of the identifier for partner 2 of the structure connection. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. pdbx_struct_link.ptnr2_label_atom_id A component of the identifier for partner 2 of the structure connection. This data item is a pointer to attribute atom_id in category chem_comp_atom in the CHEM_COMP_ATOM category. pdbx_struct_link.ptnr2_label_comp_id A component of the identifier for partner 2 of the structure connection. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. pdbx_struct_link.ptnr2_label_ins_code A component of the identifier for partner 2 of the structure connection. pdbx_struct_link.ptnr2_label_seq_id A component of the identifier for partner 2 of the structure connection. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. pdbx_struct_link.ptnr2_symmetry Describes the symmetry operation that should be applied to the atom set specified by attribute ptnr2_label* in category pdbx_struct_link to generate the second partner in the structure connection. 4th symmetry operation applied 4 7th symm. posn.; +a on x; -b on y 7_645 covale disulf hydrog metalc mismat saltbr modres covale_base covale_sugar covale_phosphate The chemical or structural type of the interaction. pdbx_struct_link.id The value of attribute id in category pdbx_struct_link must uniquely identify a record in the PDBX_STRUCT_LINK list. 0 pdbx_struct_mod_residue Data items in the PDBX_STRUCT_MOD_RESIDUE category list the modified polymer components in the entry and provide some details describing the nature of the modification. Example 1 <PDBx:pdbx_struct_mod_residueCategory> <PDBx:pdbx_struct_mod_residue id="1"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:auth_asym_id>A</PDBx:auth_asym_id> <PDBx:auth_comp_id>CRW</PDBx:auth_comp_id> <PDBx:auth_seq_id>66</PDBx:auth_seq_id> <PDBx:details>CIRCULARIZED TRI-PEPTIDE CHROMOPHORE</PDBx:details> <PDBx:parent_comp_id>ALA</PDBx:parent_comp_id> </PDBx:pdbx_struct_mod_residue> <PDBx:pdbx_struct_mod_residue id="2"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:auth_asym_id>A</PDBx:auth_asym_id> <PDBx:auth_comp_id>CRW</PDBx:auth_comp_id> <PDBx:auth_seq_id>66</PDBx:auth_seq_id> <PDBx:details>CIRCULARIZED TRI-PEPTIDE CHROMOPHORE</PDBx:details> <PDBx:parent_comp_id>SER</PDBx:parent_comp_id> </PDBx:pdbx_struct_mod_residue> <PDBx:pdbx_struct_mod_residue id="3"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:auth_asym_id>A</PDBx:auth_asym_id> <PDBx:auth_comp_id>CRW</PDBx:auth_comp_id> <PDBx:auth_seq_id>66</PDBx:auth_seq_id> <PDBx:details>CIRCULARIZED TRI-PEPTIDE CHROMOPHORE</PDBx:details> <PDBx:parent_comp_id>GLY</PDBx:parent_comp_id> </PDBx:pdbx_struct_mod_residue> </PDBx:pdbx_struct_mod_residueCategory> 0 1 0 1 1 1 1 1 1 1 0 1 0 1 0 1 0 1 0 1 1 pdbx_struct_mod_residueCategory This property indicates that datablock has a category holder pdbx_struct_mod_residueCategory. pdbx_struct_mod_residueCategory This property indicates that pdbx_struct_mod_residueCategory. has a category pdbx_struct_mod_residue. pdbx_struct_mod_residueItem Abstract datatype property for pdbx_struct_mod_residue items. reference_to_pdbx_struct_mod_residue cross-reference to pdbx_struct_mod_residue. referenced_by_pdbx_struct_mod_residue cross-reference from pdbx_struct_mod_residue. pdbx_struct_mod_residue.PDB_ins_code Part of the identifier for the modified polymer component. This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. pdbx_struct_mod_residue.PDB_model_num Part of the identifier for the modified polymer component. This data item is a pointer to attribute pdbx_PDB_model_num in category atom_site in the ATOM_SITE category. pdbx_struct_mod_residue.auth_asym_id Part of the identifier for the modified polymer component. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_struct_mod_residue.auth_comp_id Part of the identifier for the modified polymer component. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_struct_mod_residue.auth_seq_id Part of the identifier for the modified polymer component. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_struct_mod_residue.details Details of the modification for this polymer component. pdbx_struct_mod_residue.label_asym_id Part of the identifier for the modified polymer component. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. pdbx_struct_mod_residue.label_comp_id Part of the identifier for the modified polymer component. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. pdbx_struct_mod_residue.label_seq_id Part of the identifier for the unobserved or zero occupancy residue. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. pdbx_struct_mod_residue.parent_comp_id The parent component identifier for this modified polymer component. pdbx_struct_mod_residue.id The value of attribute id in category pdbx_struct_mod_residue must uniquely identify each item in the PDBX_STRUCT_MOD_RESIDUE list. This is an integer serial number. 0 pdbx_struct_msym_gen Data items in the PDBX_STRUCT_MSYM_GEN category record details about the generation of the minimal asymmetric unit. For instance, this category can be used to provide this information for helical and point symmetry systems. The PDBX_STRUCT_MSYM_GEN data items provide the specifications of the components that constitute the asymmetric unit in terms of cartesian transformations of deposited coordinates. Example 1 - <PDBx:pdbx_struct_msym_genCategory> <PDBx:pdbx_struct_msym_gen entity_inst_id="A" msym_id="A" oper_expression="3"></PDBx:pdbx_struct_msym_gen> <PDBx:pdbx_struct_msym_gen entity_inst_id="B" msym_id="B" oper_expression="4"></PDBx:pdbx_struct_msym_gen> <PDBx:pdbx_struct_msym_gen entity_inst_id="B" msym_id="C" oper_expression="5"></PDBx:pdbx_struct_msym_gen> </PDBx:pdbx_struct_msym_genCategory> 1 1 1 pdbx_struct_msym_genCategory This property indicates that datablock has a category holder pdbx_struct_msym_genCategory. pdbx_struct_msym_genCategory This property indicates that pdbx_struct_msym_genCategory. has a category pdbx_struct_msym_gen. pdbx_struct_msym_genItem Abstract datatype property for pdbx_struct_msym_gen items. reference_to_pdbx_struct_msym_gen cross-reference to pdbx_struct_msym_gen. referenced_by_pdbx_struct_msym_gen cross-reference from pdbx_struct_msym_gen. pdbx_struct_msym_gen.entity_inst_id This data item is a pointer to attribute id in category pdbx_struct_entity_inst in the PDBX_STRUCT_ENTITY_INST category. pdbx_struct_msym_gen.msym_id Uniquely identifies the this structure instance in point symmetry unit. pdbx_struct_msym_gen.oper_expression Identifies the operation from category PDBX_STRUCT_OPER_LIST. (1) (1-3) 0 pdbx_struct_ncs_virus_gen Data items in the PDBX_STRUCT_NCS_VIRUS_GEN category record details about the generation of virus structures from NCS matrix operators. Example 1 <PDBx:pdbx_struct_ncs_virus_genCategory> <PDBx:pdbx_struct_ncs_virus_gen id="1"> <PDBx:asym_id>A</PDBx:asym_id> <PDBx:oper_id>1</PDBx:oper_id> <PDBx:pdb_chain_id>A</PDBx:pdb_chain_id> </PDBx:pdbx_struct_ncs_virus_gen> <PDBx:pdbx_struct_ncs_virus_gen id="2"> <PDBx:asym_id>B</PDBx:asym_id> <PDBx:oper_id>2</PDBx:oper_id> <PDBx:pdb_chain_id>B</PDBx:pdb_chain_id> </PDBx:pdbx_struct_ncs_virus_gen> <PDBx:pdbx_struct_ncs_virus_gen id="3"> <PDBx:asym_id>C</PDBx:asym_id> <PDBx:oper_id>3</PDBx:oper_id> <PDBx:pdb_chain_id>C</PDBx:pdb_chain_id> </PDBx:pdbx_struct_ncs_virus_gen> </PDBx:pdbx_struct_ncs_virus_genCategory> 1 1 1 1 1 1 1 pdbx_struct_ncs_virus_genCategory This property indicates that datablock has a category holder pdbx_struct_ncs_virus_genCategory. pdbx_struct_ncs_virus_genCategory This property indicates that pdbx_struct_ncs_virus_genCategory. has a category pdbx_struct_ncs_virus_gen. pdbx_struct_ncs_virus_genItem Abstract datatype property for pdbx_struct_ncs_virus_gen items. reference_to_pdbx_struct_ncs_virus_gen cross-reference to pdbx_struct_ncs_virus_gen. referenced_by_pdbx_struct_ncs_virus_gen cross-reference from pdbx_struct_ncs_virus_gen. pdbx_struct_ncs_virus_gen.asym_id The NCS operation is applied to the component of the asymmetric unit identified by this id. A pdbx_struct_ncs_virus_gen.oper_id Identifies the NCS operation (_struct_ncs_oper.id) 1 pdbx_struct_ncs_virus_gen.pdb_chain_id The NCS operation is applied to the chain identified by this id. A pdbx_struct_ncs_virus_gen.id Unique id for generator. 1 0 pdbx_struct_oper_list Data items in the PDBX_STRUCT_OPER_LIST category describe Cartesian rotation and translation operations required to generate or transform the coordinates deposited with this entry. Example 1 - <PDBx:pdbx_struct_oper_listCategory> <PDBx:pdbx_struct_oper_list id="2"> <PDBx:matrix11>0.247</PDBx:matrix11> <PDBx:matrix12>0.935</PDBx:matrix12> <PDBx:matrix13>0.256</PDBx:matrix13> <PDBx:matrix21>0.929</PDBx:matrix21> <PDBx:matrix22>0.153</PDBx:matrix22> <PDBx:matrix23>0.337</PDBx:matrix23> <PDBx:matrix31>0.276</PDBx:matrix31> <PDBx:matrix32>0.321</PDBx:matrix32> <PDBx:matrix33>-0.906</PDBx:matrix33> <PDBx:type>point symmetry operation</PDBx:type> <PDBx:vector1>-8.253</PDBx:vector1> <PDBx:vector2>-11.743</PDBx:vector2> <PDBx:vector3>-1.782</PDBx:vector3> </PDBx:pdbx_struct_oper_list> </PDBx:pdbx_struct_oper_listCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 0 1 0 1 0 1 1 pdbx_struct_oper_listCategory This property indicates that datablock has a category holder pdbx_struct_oper_listCategory. pdbx_struct_oper_listCategory This property indicates that pdbx_struct_oper_listCategory. has a category pdbx_struct_oper_list. pdbx_struct_oper_listItem Abstract datatype property for pdbx_struct_oper_list items. reference_to_pdbx_struct_oper_list cross-reference to pdbx_struct_oper_list. referenced_by_pdbx_struct_oper_list cross-reference from pdbx_struct_oper_list. pdbx_struct_oper_list.full_matrix Transformation matrix as provided by depositor pdbx_struct_oper_list.matrix11 The [1][1] element of the 3x3 matrix component of the transformation operation. pdbx_struct_oper_list.matrix12 The [1][2] element of the 3x3 matrix component of the transformation operation. pdbx_struct_oper_list.matrix13 The [1][3] element of the 3x3 matrix component of the transformation operation. pdbx_struct_oper_list.matrix21 The [2][1] element of the 3x3 matrix component of the transformation operation. pdbx_struct_oper_list.matrix22 The [2][2] element of the 3x3 matrix component of the transformation operation. pdbx_struct_oper_list.matrix23 The [2][3] element of the 3x3 matrix component of the transformation operation. pdbx_struct_oper_list.matrix31 The [3][1] element of the 3x3 matrix component of the transformation operation. pdbx_struct_oper_list.matrix32 The [3][2] element of the 3x3 matrix component of the transformation operation. pdbx_struct_oper_list.matrix33 The [3][3] element of the 3x3 matrix component of the transformation operation. pdbx_struct_oper_list.name A descriptive name for the transformation operation. 1_555 two-fold rotation pdbx_struct_oper_list.symmetry_operation The symmetry operation corresponding to the transformation operation. x,y,z x+1/2,y,-z identity operation point symmetry operation helical symmetry operation crystal symmetry operation 3D crystal symmetry operation 2D crystal symmetry operation transform to point frame transform to helical frame transform to crystal frame transform to 2D crystal frame transform to 3D crystal frame build point asymmetric unit build helical asymmetric unit build 2D crystal asymmetric unit build 3D crystal asymmetric unit A code to indicate the type of operator. pdbx_struct_oper_list.vector1 The [1] element of the three-element vector component of the transformation operation. pdbx_struct_oper_list.vector2 The [2] element of the three-element vector component of the transformation operation. pdbx_struct_oper_list.vector3 The [3] element of the three-element vector component of the transformation operation. pdbx_struct_oper_list.id This identifier code must uniquely identify a record in the PDBX_STRUCT_OPER_LIST list. 0 pdbx_struct_oper_list_depositor_info Data items in the PDBX_STRUCT_OPER_LIST_DEPOSITOR_INFO category capture depositor provided information related to the archival cateogory PDBX_STRUCT_OPER_LIST. Example 1 - <PDBx:pdbx_struct_oper_list_depositor_infoCategory> <PDBx:pdbx_struct_oper_list_depositor_info id="2"> <PDBx:matrix11>0.247</PDBx:matrix11> <PDBx:matrix12>0.935</PDBx:matrix12> <PDBx:matrix13>0.256</PDBx:matrix13> <PDBx:matrix21>0.929</PDBx:matrix21> <PDBx:matrix22>0.153</PDBx:matrix22> <PDBx:matrix23>0.337</PDBx:matrix23> <PDBx:matrix31>0.276</PDBx:matrix31> <PDBx:matrix32>0.321</PDBx:matrix32> <PDBx:matrix33>-0.906</PDBx:matrix33> <PDBx:type>point symmetry operation</PDBx:type> <PDBx:vector1>-8.253</PDBx:vector1> <PDBx:vector2>-11.743</PDBx:vector2> <PDBx:vector3>-1.782</PDBx:vector3> </PDBx:pdbx_struct_oper_list_depositor_info> </PDBx:pdbx_struct_oper_list_depositor_infoCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 0 1 0 1 0 1 1 pdbx_struct_oper_list_depositor_infoCategory This property indicates that datablock has a category holder pdbx_struct_oper_list_depositor_infoCategory. pdbx_struct_oper_list_depositor_infoCategory This property indicates that pdbx_struct_oper_list_depositor_infoCategory. has a category pdbx_struct_oper_list_depositor_info. pdbx_struct_oper_list_depositor_infoItem Abstract datatype property for pdbx_struct_oper_list_depositor_info items. reference_to_pdbx_struct_oper_list_depositor_info cross-reference to pdbx_struct_oper_list_depositor_info. referenced_by_pdbx_struct_oper_list_depositor_info cross-reference from pdbx_struct_oper_list_depositor_info. pdbx_struct_oper_list_depositor_info.matrix11 The [1][1] element of the 3x3 matrix component of the transformation operation. pdbx_struct_oper_list_depositor_info.matrix12 The [1][2] element of the 3x3 matrix component of the transformation operation. pdbx_struct_oper_list_depositor_info.matrix13 The [1][3] element of the 3x3 matrix component of the transformation operation. pdbx_struct_oper_list_depositor_info.matrix21 The [2][1] element of the 3x3 matrix component of the transformation operation. pdbx_struct_oper_list_depositor_info.matrix22 The [2][2] element of the 3x3 matrix component of the transformation operation. pdbx_struct_oper_list_depositor_info.matrix23 The [2][3] element of the 3x3 matrix component of the transformation operation. pdbx_struct_oper_list_depositor_info.matrix31 The [3][1] element of the 3x3 matrix component of the transformation operation. pdbx_struct_oper_list_depositor_info.matrix32 The [3][2] element of the 3x3 matrix component of the transformation operation. pdbx_struct_oper_list_depositor_info.matrix33 The [3][3] element of the 3x3 matrix component of the transformation operation. pdbx_struct_oper_list_depositor_info.name A descriptive name for the transformation operation. 1_555 two-fold rotation pdbx_struct_oper_list_depositor_info.symmetry_operation The symmetry operation corresponding to the transformation operation. x,y,z x+1/2,y,-z identity operation point symmetry operation helical symmetry operation crystal symmetry operation 3D crystal symmetry operation 2D crystal symmetry operation transform to point frame transform to helical frame transform to crystal frame transform to 2D crystal frame transform to 3D crystal frame build point asymmetric unit build helical asymmetric unit build 2D crystal asymmetric unit build 3D crystal asymmetric unit A code to indicate the type of operator. pdbx_struct_oper_list_depositor_info.vector1 The [1] element of the three-element vector component of the transformation operation. pdbx_struct_oper_list_depositor_info.vector2 The [2] element of the three-element vector component of the transformation operation. pdbx_struct_oper_list_depositor_info.vector3 The [3] element of the three-element vector component of the transformation operation. pdbx_struct_oper_list_depositor_info.id This identifier code must uniquely identify a record in the PDBX_STRUCT_OPER_LIST_DEPOSITOR_INFO list. 0 pdbx_struct_pack_gen Data items in the PDBX_STRUCT_PACK_GEN category record details about the generation of the packing picture(s). Example 1 - based on NDB entry ADJ066 <PDBx:pdbx_struct_pack_genCategory> <PDBx:pdbx_struct_pack_gen asym_id="A" id="1" symmetry="1_555"> <PDBx:color_blue>.4</PDBx:color_blue> <PDBx:color_green>.3</PDBx:color_green> <PDBx:color_red>.2</PDBx:color_red> </PDBx:pdbx_struct_pack_gen> </PDBx:pdbx_struct_pack_genCategory> 0 1 0 1 0 1 0 1 0 1 1 1 1 pdbx_struct_pack_genCategory This property indicates that datablock has a category holder pdbx_struct_pack_genCategory. pdbx_struct_pack_genCategory This property indicates that pdbx_struct_pack_genCategory. has a category pdbx_struct_pack_gen. pdbx_struct_pack_genItem Abstract datatype property for pdbx_struct_pack_gen items. reference_to_pdbx_struct_pack_gen cross-reference to pdbx_struct_pack_gen. referenced_by_pdbx_struct_pack_gen cross-reference from pdbx_struct_pack_gen. pdbx_struct_pack_gen.color_blue Gives rgb color code in order to produce atlas entry packing picture. 0.6 pdbx_struct_pack_gen.color_green Gives rgb color code in order to produce atlas entry packing picture. 0.6 pdbx_struct_pack_gen.color_red Gives rgb color code in order to produce atlas entry packing picture. 0.6 pdbx_struct_pack_gen.crystal_type Crystal type pdbx_struct_pack_gen.packing_type Packing type pdbx_struct_pack_gen.asym_id This data item is a pointer to attribute id in category struct_asym in the STRUCT_ASYM category. pdbx_struct_pack_gen.id Ordinal identifier pdbx_struct_pack_gen.symmetry Describes the symmetry operation that should be applied to the atom set specified by attribute asym_id in category pdbx_struct_pack_gen to generate a packing picture. 4th symmetry operation applied 4 7th symm. posn.; +a on x; -b on y 7_645 0 pdbx_struct_ref_seq_deletion Data items in the PDBX_STRUCT_REF_SEQ_INSERTION category annotate deletions in the sequence of the entity described in the referenced database entry. Example 1 <PDBx:pdbx_struct_ref_seq_deletionCategory> <PDBx:pdbx_struct_ref_seq_deletion id="1"> <PDBx:asym_id>A</PDBx:asym_id> <PDBx:comp_id>LEU</PDBx:comp_id> <PDBx:db_code>P15456</PDBx:db_code> <PDBx:db_name>UNP</PDBx:db_name> <PDBx:db_seq_id>23</PDBx:db_seq_id> <PDBx:details xsi:nil="true" /> </PDBx:pdbx_struct_ref_seq_deletion> <PDBx:pdbx_struct_ref_seq_deletion id="1"> <PDBx:asym_id>A</PDBx:asym_id> <PDBx:comp_id>THR</PDBx:comp_id> <PDBx:db_code>P15456</PDBx:db_code> <PDBx:db_name>UNP</PDBx:db_name> <PDBx:db_seq_id>24</PDBx:db_seq_id> <PDBx:details xsi:nil="true" /> </PDBx:pdbx_struct_ref_seq_deletion> <PDBx:pdbx_struct_ref_seq_deletion id="1"> <PDBx:asym_id>A</PDBx:asym_id> <PDBx:comp_id>GLN</PDBx:comp_id> <PDBx:db_code>P15456</PDBx:db_code> <PDBx:db_name>UNP</PDBx:db_name> <PDBx:db_seq_id>25</PDBx:db_seq_id> <PDBx:details xsi:nil="true" /> </PDBx:pdbx_struct_ref_seq_deletion> </PDBx:pdbx_struct_ref_seq_deletionCategory> 1 1 1 1 1 1 1 1 1 1 0 1 1 pdbx_struct_ref_seq_deletionCategory This property indicates that datablock has a category holder pdbx_struct_ref_seq_deletionCategory. pdbx_struct_ref_seq_deletionCategory This property indicates that pdbx_struct_ref_seq_deletionCategory. has a category pdbx_struct_ref_seq_deletion. pdbx_struct_ref_seq_deletionItem Abstract datatype property for pdbx_struct_ref_seq_deletion items. reference_to_pdbx_struct_ref_seq_deletion cross-reference to pdbx_struct_ref_seq_deletion. referenced_by_pdbx_struct_ref_seq_deletion cross-reference from pdbx_struct_ref_seq_deletion. pdbx_struct_ref_seq_deletion.asym_id Identifies the polymer entity instance in this entry corresponding to the reference sequence in which the deletion is specified. This data item is a pointer to attribute asym_id in category pdbx_poly_seq_scheme in the PDBX_POLY_SEQ_SCHEME category. pdbx_struct_ref_seq_deletion.comp_id The monomer name found at this position in the referenced database entry. pdbx_struct_ref_seq_deletion.db_code The code for this entity or biological unit or for a closely related entity or biological unit in the named database. pdbx_struct_ref_seq_deletion.db_name The name of the database containing reference information about this entity or biological unit. pdbx_struct_ref_seq_deletion.db_seq_id This data item is the database sequence numbering of the deleted residue pdbx_struct_ref_seq_deletion.details A description of any special aspects of the deletion pdbx_struct_ref_seq_deletion.id The value of attribute id in category pdbx_struct_ref_seq_deletion must uniquely identify a record in the PDBX_STRUCT_REF_SEQ_DELETION list. 0 pdbx_struct_ref_seq_depositor_info Data items in the PDBX_STRUCT_REF_SEQ_DEPOSITOR_INFO category capture depositor provided information related to the archival cateogory STRUCT_REF_SEQ. Example 1 - <PDBx:pdbx_struct_ref_seq_depositor_infoCategory> <PDBx:pdbx_struct_ref_seq_depositor_info ref_id="1"> <PDBx:db_accession xsi:nil="true" /> <PDBx:db_align_beg>18</PDBx:db_align_beg> <PDBx:db_align_end>276</PDBx:db_align_end> <PDBx:db_code xsi:nil="true" /> <PDBx:db_name xsi:nil="true" /> <PDBx:db_seq_one_letter_code xsi:nil="true" /> <PDBx:details xsi:nil="true" /> <PDBx:entity_id>1</PDBx:entity_id> <PDBx:seq_align_begin xsi:nil="true" /> <PDBx:seq_align_end xsi:nil="true" /> </PDBx:pdbx_struct_ref_seq_depositor_info> </PDBx:pdbx_struct_ref_seq_depositor_infoCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 0 1 0 1 1 pdbx_struct_ref_seq_depositor_infoCategory This property indicates that datablock has a category holder pdbx_struct_ref_seq_depositor_infoCategory. pdbx_struct_ref_seq_depositor_infoCategory This property indicates that pdbx_struct_ref_seq_depositor_infoCategory. has a category pdbx_struct_ref_seq_depositor_info. pdbx_struct_ref_seq_depositor_infoItem Abstract datatype property for pdbx_struct_ref_seq_depositor_info items. reference_to_pdbx_struct_ref_seq_depositor_info cross-reference to pdbx_struct_ref_seq_depositor_info. referenced_by_pdbx_struct_ref_seq_depositor_info cross-reference from pdbx_struct_ref_seq_depositor_info. pdbx_struct_ref_seq_depositor_info.db_accession Accession code of the reference database. P07617 pdbx_struct_ref_seq_depositor_info.db_align_beg The sequence position in the referenced database entry at which the alignment begins. pdbx_struct_ref_seq_depositor_info.db_align_end The sequence position in the referenced database entry at which the alignment ends. pdbx_struct_ref_seq_depositor_info.db_code The code for this entity or biological unit or for a closely related entity or biological unit in the named database. 1ABC ABCDEF pdbx_struct_ref_seq_depositor_info.db_name The name of the database containing reference information about this entity or biological unit. UNP GB pdbx_struct_ref_seq_depositor_info.db_seq_one_letter_code Database chemical sequence expressed as string of one-letter residue codes. A for alanine or adenine B for ambiguous asparagine/aspartic-acid R for arginine N for asparagine D for aspartic-acid C for cysteine or cystine or cytosine Q for glutamine E for glutamic-acid Z for ambiguous glutamine/glutamic acid G for glycine or guanine H for histidine I for isoleucine L for leucine K for lysine M for methionine F for phenylalanine P for proline S for serine T for threonine or thymine W for tryptophan Y for tyrosine V for valine U for uracil O for water X for other pdbx_struct_ref_seq_depositor_info.details A description of special aspects of the sequence alignment. pdbx_struct_ref_seq_depositor_info.entity_id This data item is a pointer to attribute id in category entity in the ENTITY category. pdbx_struct_ref_seq_depositor_info.seq_align_begin Beginning index in the author provided chemical sequence. 1 2 pdbx_struct_ref_seq_depositor_info.seq_align_end Ending index in the author provided chemical sequence. 201 451 pdbx_struct_ref_seq_depositor_info.ref_id This data item is a unique identifier for reference sequence information. 0 pdbx_struct_ref_seq_dif_depositor_info Data items in the PDBX_STRUCT_REF_SEQ_DIF_DEPOSITOR_INFO category capture depositor provided information related to the archival cateogory STRUCT_REF_SEQ_DIF. Example 1 - <PDBx:pdbx_struct_ref_seq_dif_depositor_infoCategory> <PDBx:pdbx_struct_ref_seq_dif_depositor_info ordinal="1"> <PDBx:auth_mon_id>ALA</PDBx:auth_mon_id> <PDBx:auth_seq_id>181</PDBx:auth_seq_id> <PDBx:db_mon_id>GLU</PDBx:db_mon_id> <PDBx:db_seq_id>301</PDBx:db_seq_id> <PDBx:details xsi:nil="true" /> <PDBx:ref_id>1</PDBx:ref_id> </PDBx:pdbx_struct_ref_seq_dif_depositor_info> </PDBx:pdbx_struct_ref_seq_dif_depositor_infoCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 1 1 pdbx_struct_ref_seq_dif_depositor_infoCategory This property indicates that datablock has a category holder pdbx_struct_ref_seq_dif_depositor_infoCategory. pdbx_struct_ref_seq_dif_depositor_infoCategory This property indicates that pdbx_struct_ref_seq_dif_depositor_infoCategory. has a category pdbx_struct_ref_seq_dif_depositor_info. pdbx_struct_ref_seq_dif_depositor_infoItem Abstract datatype property for pdbx_struct_ref_seq_dif_depositor_info items. reference_to_pdbx_struct_ref_seq_dif_depositor_info cross-reference to pdbx_struct_ref_seq_dif_depositor_info. referenced_by_pdbx_struct_ref_seq_dif_depositor_info cross-reference from pdbx_struct_ref_seq_dif_depositor_info. engineered mutation cloning artifact variant expression tag insertion deletion microheterogeneity chromophore linker conflict acetylation amidation initiating methionine The description of the sequence difference. pdbx_struct_ref_seq_dif_depositor_info.auth_mon_id The monomer type found at this position in the sequence of the entity or biological unit provided by the depositor. pdbx_struct_ref_seq_dif_depositor_info.auth_seq_id The monomer position in the author provided sequence. pdbx_struct_ref_seq_dif_depositor_info.db_accession Accession code of the reference database. P07617 pdbx_struct_ref_seq_dif_depositor_info.db_code The code for this entity or biological unit or for a closely related entity or biological unit in the named database. 1ABC ABCDEF pdbx_struct_ref_seq_dif_depositor_info.db_mon_id The monomer type found at this position in the referenced database entry. This data item is a pointer to attribute id in category chem_comp in the CHEM_COMP category. pdbx_struct_ref_seq_dif_depositor_info.db_name The name of the database containing reference information about this entity or biological unit. PDB UniProt Genbank pdbx_struct_ref_seq_dif_depositor_info.db_seq_id The monomer position in the referenced database entry. pdbx_struct_ref_seq_dif_depositor_info.details A description of special aspects of the point differences between the sequence of the entity or biological unit described in the data block and that in the referenced database entry. pdbx_struct_ref_seq_dif_depositor_info.entity_id This data item is a pointer to attribute id in category entity in the ENTITY category. pdbx_struct_ref_seq_dif_depositor_info.ref_id This data item is a pointer to attribute ref_id in category struct_ref_seq in the STRUCT_REF_SEQ_DEPOSITOR_INFO category. pdbx_struct_ref_seq_dif_depositor_info.ordinal Ordinal index for this category. 0 pdbx_struct_ref_seq_feature Data items in the PDBX_STRUCT_REF_SEQ_FEATURE category provide a mechanism for identifying and annotating sequence features. Example 1 - <PDBx:pdbx_struct_ref_seq_featureCategory> <PDBx:pdbx_struct_ref_seq_feature feature_id="1"> <PDBx:align_id>algn2</PDBx:align_id> <PDBx:beg_auth_mon_id>GLU</PDBx:beg_auth_mon_id> <PDBx:beg_auth_seq_id>10</PDBx:beg_auth_seq_id> <PDBx:details> Special</PDBx:details> <PDBx:end_auth_mon_id>PHE</PDBx:end_auth_mon_id> <PDBx:end_auth_seq_id>14</PDBx:end_auth_seq_id> <PDBx:type>variant</PDBx:type> </PDBx:pdbx_struct_ref_seq_feature> </PDBx:pdbx_struct_ref_seq_featureCategory> 1 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 pdbx_struct_ref_seq_featureCategory This property indicates that datablock has a category holder pdbx_struct_ref_seq_featureCategory. pdbx_struct_ref_seq_featureCategory This property indicates that pdbx_struct_ref_seq_featureCategory. has a category pdbx_struct_ref_seq_feature. pdbx_struct_ref_seq_featureItem Abstract datatype property for pdbx_struct_ref_seq_feature items. reference_to_pdbx_struct_ref_seq_feature cross-reference to pdbx_struct_ref_seq_feature. referenced_by_pdbx_struct_ref_seq_feature cross-reference from pdbx_struct_ref_seq_feature. pdbx_struct_ref_seq_feature.align_id This data item is a pointer to attribute align_id in category struct_ref_seq in the STRUCT_REF_SEQ category. pdbx_struct_ref_seq_feature.asym_id Instance identifier for the polymer molecule. A B pdbx_struct_ref_seq_feature.beg_auth_mon_id Monomer ID at the initial position in the PDB sequence segment. 1 2 pdbx_struct_ref_seq_feature.beg_auth_seq_id Initial position in the PDB sequence segment. 1 2 pdbx_struct_ref_seq_feature.beg_pdb_ins_code Initial insertion code of the PDB sequence segment. A B pdbx_struct_ref_seq_feature.beg_seq_num Initial position in the sequence segment. 1 2 pdbx_struct_ref_seq_feature.details A description of special aspects of the feature pdbx_struct_ref_seq_feature.end_auth_mon_id Monomer ID at the terminal position in the PDB sequence segment 1 2 pdbx_struct_ref_seq_feature.end_auth_seq_id Ending position in the PDB sequence segment 1 2 pdbx_struct_ref_seq_feature.end_pdb_ins_code Terminal insertion code of the PDB sequence segment. A B pdbx_struct_ref_seq_feature.end_seq_num Ending position in the sequence segment 1 2 pdbx_struct_ref_seq_feature.pdb_strand_id PDB strand/chain id. A B deletion expression tag variant other A classification of the feature pdbx_struct_ref_seq_feature.feature_id Uniquely identfies a sequence feature in the STRUCT_REF_SEQ_FEATURE category. 0 pdbx_struct_ref_seq_feature_prop Data items in the PDBX_STRUCT_REF_SEQ_FEATURE_PROP category provide a mechanism for identifying and annotating properties of sequence features. Example 1 - <PDBx:pdbx_struct_ref_seq_feature_propCategory> <PDBx:pdbx_struct_ref_seq_feature_prop feature_id="1" property_id="1"> <PDBx:beg_db_mon_id>GLU</PDBx:beg_db_mon_id> <PDBx:beg_db_seq_id>100</PDBx:beg_db_seq_id> <PDBx:details> Special splice at ...</PDBx:details> <PDBx:end_db_mon_id>PHE</PDBx:end_db_mon_id> <PDBx:end_db_seq_id>104</PDBx:end_db_seq_id> <PDBx:type>VARIABLE_SPLICING</PDBx:type> <PDBx:value>VSP_003456</PDBx:value> </PDBx:pdbx_struct_ref_seq_feature_prop> </PDBx:pdbx_struct_ref_seq_feature_propCategory> 0 1 0 1 0 1 0 1 0 1 1 1 1 1 1 1 pdbx_struct_ref_seq_feature_propCategory This property indicates that datablock has a category holder pdbx_struct_ref_seq_feature_propCategory. pdbx_struct_ref_seq_feature_propCategory This property indicates that pdbx_struct_ref_seq_feature_propCategory. has a category pdbx_struct_ref_seq_feature_prop. pdbx_struct_ref_seq_feature_propItem Abstract datatype property for pdbx_struct_ref_seq_feature_prop items. reference_to_pdbx_struct_ref_seq_feature_prop cross-reference to pdbx_struct_ref_seq_feature_prop. referenced_by_pdbx_struct_ref_seq_feature_prop cross-reference from pdbx_struct_ref_seq_feature_prop. pdbx_struct_ref_seq_feature_prop.beg_db_mon_id The begining monomer type found at the starting position in the referenced database entry. This data item is a pointer to attribute id in category chem_comp in the CHEM_COMP category. pdbx_struct_ref_seq_feature_prop.beg_db_seq_id The begining monomer sequence position in the referenced database entry. pdbx_struct_ref_seq_feature_prop.details A description of special aspects of the property value pair. pdbx_struct_ref_seq_feature_prop.end_db_mon_id The terminal monomer type found at the ending position in the referenced database entry. This data item is a pointer to attribute id in category chem_comp in the CHEM_COMP category. pdbx_struct_ref_seq_feature_prop.end_db_seq_id The terminal monomer sequence position in the referenced database entry. pdbx_struct_ref_seq_feature_prop.type Property type. deletion', 'expression tag', 'variant', 'other pdbx_struct_ref_seq_feature_prop.value Property value. pdbx_struct_ref_seq_feature_prop.feature_id This data item is a pointer to attribute feature_id in category pdbx_struct_ref_seq_feature in the STRUCT_REF_SEQ_FEATURE category. pdbx_struct_ref_seq_feature_prop.property_id This uniquely identifies the a property of a sequence feature in the STRUCT_REF_SEQ_FEATURE_PROPx category. 0 pdbx_struct_ref_seq_insertion Data items in the PDBX_STRUCT_REF_SEQ_INSERTION category annotate insertions in the sequence of the entity described in the referenced database entry. Example 1 <PDBx:pdbx_struct_ref_seq_insertionCategory> <PDBx:pdbx_struct_ref_seq_insertion id="1"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:asym_id>A</PDBx:asym_id> <PDBx:auth_asym_id>A</PDBx:auth_asym_id> <PDBx:auth_seq_id>104</PDBx:auth_seq_id> <PDBx:comp_id>GLY</PDBx:comp_id> <PDBx:db_code>P00752</PDBx:db_code> <PDBx:db_name>UNP</PDBx:db_name> <PDBx:details>INSERTION</PDBx:details> <PDBx:seq_id>102</PDBx:seq_id> </PDBx:pdbx_struct_ref_seq_insertion> <PDBx:pdbx_struct_ref_seq_insertion id="2"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:asym_id>A</PDBx:asym_id> <PDBx:auth_asym_id>A</PDBx:auth_asym_id> <PDBx:auth_seq_id>105</PDBx:auth_seq_id> <PDBx:comp_id>TRP</PDBx:comp_id> <PDBx:db_code>P00752</PDBx:db_code> <PDBx:db_name>UNP</PDBx:db_name> <PDBx:details>INSERTION</PDBx:details> <PDBx:seq_id>103</PDBx:seq_id> </PDBx:pdbx_struct_ref_seq_insertion> </PDBx:pdbx_struct_ref_seq_insertionCategory> 0 1 1 1 0 1 1 1 1 1 1 1 1 1 0 1 1 1 1 pdbx_struct_ref_seq_insertionCategory This property indicates that datablock has a category holder pdbx_struct_ref_seq_insertionCategory. pdbx_struct_ref_seq_insertionCategory This property indicates that pdbx_struct_ref_seq_insertionCategory. has a category pdbx_struct_ref_seq_insertion. pdbx_struct_ref_seq_insertionItem Abstract datatype property for pdbx_struct_ref_seq_insertion items. reference_to_pdbx_struct_ref_seq_insertion cross-reference to pdbx_struct_ref_seq_insertion. referenced_by_pdbx_struct_ref_seq_insertion cross-reference from pdbx_struct_ref_seq_insertion. pdbx_struct_ref_seq_insertion.PDB_ins_code Part of the author identifier of the inserted residue. This data item is a pointer to attribute pdb_ins_code in category pdbx_poly_seq_scheme in the PDBX_POLY_SEQ_SCHEME category. pdbx_struct_ref_seq_insertion.asym_id Part of the identifier of the inserted residue. This data item is a pointer to attribute asym_id in category pdbx_poly_seq_scheme in the PDBX_POLY_SEQ_SCHEME category. pdbx_struct_ref_seq_insertion.auth_asym_id Part of the author identifier of the inserted residue. This data item is a pointer to attribute pdb_strand_id in category pdbx_poly_seq_scheme in the PDBX_POLY_SEQ_SCHEME category. pdbx_struct_ref_seq_insertion.auth_seq_id Part of the author identifier of the inserted residue. This data item is a pointer to attribute auth_seq_num in category pdbx_poly_seq_scheme in the PDBX_POLY_SEQ_SCHEME category. pdbx_struct_ref_seq_insertion.comp_id Part of the identifier of the inserted residue. This data item is a pointer to attribute mon_id in category pdbx_poly_seq_scheme in the PDBX_POLY_SEQ_SCHEME category. pdbx_struct_ref_seq_insertion.db_code The code for this entity or biological unit or for a closely related entity or biological unit in the named database. pdbx_struct_ref_seq_insertion.db_name The name of the database containing reference information about this entity or biological unit. pdbx_struct_ref_seq_insertion.details A description of any special aspects of the insertion pdbx_struct_ref_seq_insertion.seq_id Part of the author identifier of the inserted residue. This data item is a pointer to attribute seq_id in category pdbx_poly_seq_scheme in the PDBX_POLY_SEQ_SCHEME category. pdbx_struct_ref_seq_insertion.id The value of attribute id in category pdbx_struct_ref_seq_insertion must uniquely identify a record in the PDBX_STRUCT_REF_SEQ_INSERTION list. 0 pdbx_struct_sheet_hbond Data items in the PDBX_STRUCT_SHEET_HBOND category record details about the hydrogen bonding between residue ranges in a beta sheet. This category is provided for cases where only a single hydrogen bond is used to register the two residue ranges. Category STRUCT_SHEET_HBOND should be used when the initial and terminal hydrogen bonds for strand pair are known. 0 1 0 1 0 1 0 1 0 1 0 1 1 1 0 1 1 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 0 1 1 1 1 1 1 pdbx_struct_sheet_hbondCategory This property indicates that datablock has a category holder pdbx_struct_sheet_hbondCategory. pdbx_struct_sheet_hbondCategory This property indicates that pdbx_struct_sheet_hbondCategory. has a category pdbx_struct_sheet_hbond. pdbx_struct_sheet_hbondItem Abstract datatype property for pdbx_struct_sheet_hbond items. reference_to_pdbx_struct_sheet_hbond cross-reference to pdbx_struct_sheet_hbond. referenced_by_pdbx_struct_sheet_hbond cross-reference from pdbx_struct_sheet_hbond. pdbx_struct_sheet_hbond.range_1_PDB_ins_code A component of the residue identifier for the first partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. pdbx_struct_sheet_hbond.range_1_auth_asym_id A component of the residue identifier for the first partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_struct_sheet_hbond.range_1_auth_atom_id A component of the residue identifier for the first partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. pdbx_struct_sheet_hbond.range_1_auth_comp_id A component of the residue identifier for the first partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_struct_sheet_hbond.range_1_auth_seq_id A component of the residue identifier for the first partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_struct_sheet_hbond.range_1_label_asym_id A component of the residue identifier for the first partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. pdbx_struct_sheet_hbond.range_1_label_atom_id A component of the residue identifier for the first partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to attribute label_atom_id in category atom_site in the ATOM_SITE category. pdbx_struct_sheet_hbond.range_1_label_comp_id A component of the residue identifier for the first partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. pdbx_struct_sheet_hbond.range_1_label_seq_id A component of the residue identifier for the first partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. pdbx_struct_sheet_hbond.range_2_PDB_ins_code A component of the residue identifier for the second partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. pdbx_struct_sheet_hbond.range_2_auth_asym_id A component of the residue identifier for the second partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_struct_sheet_hbond.range_2_auth_atom_id A component of the residue identifier for the second partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. pdbx_struct_sheet_hbond.range_2_auth_comp_id A component of the residue identifier for the second partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_struct_sheet_hbond.range_2_auth_seq_id A component of the residue identifier for the second partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_struct_sheet_hbond.range_2_label_asym_id A component of the residue identifier for the second partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. pdbx_struct_sheet_hbond.range_2_label_atom_id A component of the residue identifier for the second partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to attribute label_atom_id in category atom_site in the ATOM_SITE category. pdbx_struct_sheet_hbond.range_2_label_comp_id A component of the residue identifier for the second partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. pdbx_struct_sheet_hbond.range_2_label_seq_id A component of the residue identifier for the second partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. pdbx_struct_sheet_hbond.range_id_1 This data item is a pointer to attribute id in category struct_sheet_range in the STRUCT_SHEET_RANGE category. pdbx_struct_sheet_hbond.range_id_2 This data item is a pointer to attribute id in category struct_sheet_range in the STRUCT_SHEET_RANGE category. pdbx_struct_sheet_hbond.sheet_id This data item is a pointer to attribute id in category struct_sheet in the STRUCT_SHEET category. 0 pdbx_struct_special_symmetry Data items in the PDBX_STRUCT_SPECIAL_SYMMETRY category list the molecular components that lie on special symmetry positions. Example 1 <PDBx:pdbx_struct_special_symmetryCategory> <PDBx:pdbx_struct_special_symmetry id="1"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:PDB_model_num>1</PDBx:PDB_model_num> <PDBx:auth_asym_id>Q</PDBx:auth_asym_id> <PDBx:auth_comp_id>ATP</PDBx:auth_comp_id> <PDBx:auth_seq_id>412</PDBx:auth_seq_id> <PDBx:label_alt_id xsi:nil="true" /> </PDBx:pdbx_struct_special_symmetry> </PDBx:pdbx_struct_special_symmetryCategory> 0 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 0 1 1 pdbx_struct_special_symmetryCategory This property indicates that datablock has a category holder pdbx_struct_special_symmetryCategory. pdbx_struct_special_symmetryCategory This property indicates that pdbx_struct_special_symmetryCategory. has a category pdbx_struct_special_symmetry. pdbx_struct_special_symmetryItem Abstract datatype property for pdbx_struct_special_symmetry items. reference_to_pdbx_struct_special_symmetry cross-reference to pdbx_struct_special_symmetry. referenced_by_pdbx_struct_special_symmetry cross-reference from pdbx_struct_special_symmetry. pdbx_struct_special_symmetry.PDB_ins_code Part of the identifier for the molecular component. This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. pdbx_struct_special_symmetry.PDB_model_num Part of the identifier for the molecular component. This data item is a pointer to attribute pdbx_PDB_model_num in category atom_site in the ATOM_SITE category. pdbx_struct_special_symmetry.auth_asym_id Part of the identifier for the molecular component. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_struct_special_symmetry.auth_comp_id Part of the identifier for the molecular component. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_struct_special_symmetry.auth_seq_id Part of the identifier for the molecular component. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_struct_special_symmetry.label_alt_id Part of the identifier for the molecular component. This data item is a pointer to attribute label_alt.id in category atom_site in the ATOM_SITE category. pdbx_struct_special_symmetry.label_asym_id Part of the identifier for the molecular component. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. pdbx_struct_special_symmetry.label_comp_id Part of the identifier for the molecular component. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. pdbx_struct_special_symmetry.label_seq_id Part of the identifier for the molecular component. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. pdbx_struct_special_symmetry.id The value of attribute id in category pdbx_struct_special_symmetry must uniquely identify each item in the PDBX_STRUCT_SPECIAL_SYMMETRY list. This is an integer serial number. 0 pdbx_sugar_phosphate_geometry Data items in the PDBX_SUGAR_PHOSPHATE_GEOMETRY record the RMS deviations covalent geometry for each momoner relative to small molecule crystal standards. Example 1 - <PDBx:pdbx_sugar_phosphate_geometryCategory> <PDBx:pdbx_sugar_phosphate_geometry id="1"> <PDBx:auth_asym_id>A</PDBx:auth_asym_id> <PDBx:auth_seq_id>1</PDBx:auth_seq_id> <PDBx:label_asym_id>A</PDBx:label_asym_id> <PDBx:label_comp_id>A</PDBx:label_comp_id> <PDBx:label_seq_id>1</PDBx:label_seq_id> <PDBx:model_id xsi:nil="true" /> <PDBx:o3_p_o5_c5>140.1</PDBx:o3_p_o5_c5> </PDBx:pdbx_sugar_phosphate_geometry> </PDBx:pdbx_sugar_phosphate_geometryCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 1 0 1 1 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 pdbx_sugar_phosphate_geometryCategory This property indicates that datablock has a category holder pdbx_sugar_phosphate_geometryCategory. pdbx_sugar_phosphate_geometryCategory This property indicates that pdbx_sugar_phosphate_geometryCategory. has a category pdbx_sugar_phosphate_geometry. pdbx_sugar_phosphate_geometryItem Abstract datatype property for pdbx_sugar_phosphate_geometry items. reference_to_pdbx_sugar_phosphate_geometry cross-reference to pdbx_sugar_phosphate_geometry. referenced_by_pdbx_sugar_phosphate_geometry cross-reference from pdbx_sugar_phosphate_geometry. pdbx_sugar_phosphate_geometry.auth_asym_id This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_sugar_phosphate_geometry.auth_seq_id This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_sugar_phosphate_geometry.c1_c2 The c1_c2 covalent element of this monomer. pdbx_sugar_phosphate_geometry.c1_c2_c3 The c1_c2_c3 covalent element of this monomer. pdbx_sugar_phosphate_geometry.c1_c2_c3_c4 The c1_c2_c3_c4 covalent element of this monomer. pdbx_sugar_phosphate_geometry.c1_n1_9_c2_4 The c1_n1_9_c2_4 covalent element of this monomer. pdbx_sugar_phosphate_geometry.c1_n1_9_c6_8 The c1_n1_9_c6_8 covalent element of this monomer. pdbx_sugar_phosphate_geometry.c1_n9_1 The c1_n9_1 covalent element of this monomer. pdbx_sugar_phosphate_geometry.c2_c1_n1_9 The c2_c1_n1_9 covalent element of this monomer. pdbx_sugar_phosphate_geometry.c2_c3 The c2_c3 covalent element of this monomer. pdbx_sugar_phosphate_geometry.c2_c3_c4 The c2_c3_c4 covalent element of this monomer. pdbx_sugar_phosphate_geometry.c2_c3_c4_o4 The c2_c3_c4_o4 covalent element of this monomer. pdbx_sugar_phosphate_geometry.c2_c3_o3 The c2_c3_o3 covalent element of this monomer. pdbx_sugar_phosphate_geometry.c3_c4 The c3_c4 covalent element of this monomer. pdbx_sugar_phosphate_geometry.c3_c4_o4 The c3_c4_o4 covalent element of this monomer. pdbx_sugar_phosphate_geometry.c3_c4_o4_c1 The c3_c4_o4_c1 covalent element of this monomer. pdbx_sugar_phosphate_geometry.c3_o3 The c3_o3 covalent element of this monomer. pdbx_sugar_phosphate_geometry.c3_o3_p The c3_o3_p covalent element of this monomer. pdbx_sugar_phosphate_geometry.c3_o3_p_o5 The c3_o3_p_o5 covalent element of this monomer. pdbx_sugar_phosphate_geometry.c4_c3_o3 The c4_c3_o3 covalent element of this monomer. pdbx_sugar_phosphate_geometry.c4_c3_o3_p The c4_c3_o3_p covalent element of this monomer. pdbx_sugar_phosphate_geometry.c4_o4 The c4_o4 covalent element of this monomer. pdbx_sugar_phosphate_geometry.c4_o4_c1 The c4_o4_c1 covalent element of this monomer. pdbx_sugar_phosphate_geometry.c4_o4_c1_c2 The c4_o4_c1_c2 covalent element of this monomer. pdbx_sugar_phosphate_geometry.c4_o4_c1_n1_9 The c4_o4_c1_n1_9 covalent element of this monomer. pdbx_sugar_phosphate_geometry.c5_c4 The c5_c4 covalent element of this monomer. pdbx_sugar_phosphate_geometry.c5_c4_c3 The c5_c4_c3 covalent element of this monomer. pdbx_sugar_phosphate_geometry.c5_c4_c3_c2 The c5_c4_c3_c2 covalent element of this monomer. pdbx_sugar_phosphate_geometry.c5_c4_c3_o3 The c5_c4_c3_o3 covalent element of this monomer. pdbx_sugar_phosphate_geometry.c5_c4_o4 The c5_c4_o4 covalent element of this monomer. pdbx_sugar_phosphate_geometry.label_asym_id This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. pdbx_sugar_phosphate_geometry.label_comp_id This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. pdbx_sugar_phosphate_geometry.label_seq_id This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. pdbx_sugar_phosphate_geometry.maxtorsion The maximum torsion value sigma-m, c1_c2_c3_c4/cos(P) of this monomer. pdbx_sugar_phosphate_geometry.model_id The model number pdbx_sugar_phosphate_geometry.n1_c2 The n1_c2 covalent element of this monomer. pdbx_sugar_phosphate_geometry.n1_c6 The n1_c6 covalent element of this monomer. pdbx_sugar_phosphate_geometry.n9_c4 The n9_c4 covalent element of this monomer. pdbx_sugar_phosphate_geometry.n9_c8 The n9_c8 covalent element of this monomer. pdbx_sugar_phosphate_geometry.neighbor_comp_id_3prime Neighbor component in the 3' direction. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. pdbx_sugar_phosphate_geometry.neighbor_comp_id_5prime Neighbor component in the 5' direction. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. pdbx_sugar_phosphate_geometry.next_c3_o3_p_o5 The next_c3_o3_p_o5 covalent element of this monomer. pdbx_sugar_phosphate_geometry.next_c4_c3_o3_p The next_c4_c3_o3_p covalent element of this monomer. pdbx_sugar_phosphate_geometry.next_c4_o4_c1_n1_9 The next_c4_o4_c1_n1_9 covalent element of this monomer. pdbx_sugar_phosphate_geometry.next_c5_c4_c3_o3 The next_c5_c4_c3_o3 covalent element of this monomer. pdbx_sugar_phosphate_geometry.next_label_comp_id The next_label_comp_id covalent element of this monomer. pdbx_sugar_phosphate_geometry.next_label_seq_id The next_label_seq_id covalent element of this monomer. pdbx_sugar_phosphate_geometry.next_o3_p_o5_c5 The next_o3_p_o5_c5 covalent element of this monomer. pdbx_sugar_phosphate_geometry.next_o4_c1_n1_9_c2_4 The next_o4_c1_n1_9_c2_4 covalent element of this monomer. pdbx_sugar_phosphate_geometry.next_o5_c5_c4_c3 The next_o5_c5_c4_c3 covalent element of this monomer. pdbx_sugar_phosphate_geometry.next_p_o5_c5_c4 The next_p_o5_c5_c4 covalent element of this monomer. pdbx_sugar_phosphate_geometry.o1p_p_o2p The o1p_p_o2p covalent element of this monomer. pdbx_sugar_phosphate_geometry.o3_c3_c2_o2 The o3_c3_c2_o2 covalent element of this monomer. pdbx_sugar_phosphate_geometry.o3_p The o3_p covalent element of this monomer. pdbx_sugar_phosphate_geometry.o3_p_o5 The o3_p_o5 covalent element of this monomer. pdbx_sugar_phosphate_geometry.o3_p_o5_c5 The o3_p_o5_c5 covalent element of this monomer. pdbx_sugar_phosphate_geometry.o4_c1 The o4_c1 covalent element of this monomer. pdbx_sugar_phosphate_geometry.o4_c1_c2 The o4_c1_c2 covalent element of this monomer. pdbx_sugar_phosphate_geometry.o4_c1_c2_c3 The o4_c1_c2_c3 covalent element of this monomer. pdbx_sugar_phosphate_geometry.o4_c1_n1_9 The o4_c1_n1_9 covalent element of this monomer. pdbx_sugar_phosphate_geometry.o4_c1_n1_9_c2_4 The o4_c1_n1_9_c2_4 covalent element of this monomer. pdbx_sugar_phosphate_geometry.o4_c1_n1_9_c6_8 The o4_c1_n1_9_c6_8 covalent element of this monomer. pdbx_sugar_phosphate_geometry.o4_c4_c3_o3 The o4_c4_c3_o3 covalent element of this monomer. pdbx_sugar_phosphate_geometry.o5_c5 The o5_c5 covalent element of this monomer. pdbx_sugar_phosphate_geometry.o5_c5_c4 The o5_c5_c4 covalent element of this monomer. pdbx_sugar_phosphate_geometry.o5_c5_c4_c3 The o5_c5_c4_c3 covalent element of this monomer. pdbx_sugar_phosphate_geometry.o5_c5_c4_o4 The o5_c5_c4_o4 covalent element of this monomer. pdbx_sugar_phosphate_geometry.p_o1p The p_o1p covalent element of this monomer. pdbx_sugar_phosphate_geometry.p_o2p The p_o2p covalent element of this monomer. pdbx_sugar_phosphate_geometry.p_o5 The p_o5 covalent element of this monomer. pdbx_sugar_phosphate_geometry.p_o5_c5 The p_o5_c5 covalent element of this monomer. pdbx_sugar_phosphate_geometry.p_o5_c5_c4 The p_o5_c5_c4 covalent element of this monomer. pdbx_sugar_phosphate_geometry.pseudorot The pseudo rotation angle of this monomer. pdbx_sugar_phosphate_geometry.id The value of attribute id in category pdbx_sugar_phosphate_geometry must uniquely identify each item in the PDBX_SUGAR_PHOSPHATE_GEOMETRY list. This is an integer serial number. 0 pdbx_summary_flags Container category for a list of feature flags associated with each structure entry. 1 1 1 1 pdbx_summary_flagsCategory This property indicates that datablock has a category holder pdbx_summary_flagsCategory. pdbx_summary_flagsCategory This property indicates that pdbx_summary_flagsCategory. has a category pdbx_summary_flags. pdbx_summary_flagsItem Abstract datatype property for pdbx_summary_flags items. reference_to_pdbx_summary_flags cross-reference to pdbx_summary_flags. referenced_by_pdbx_summary_flags cross-reference from pdbx_summary_flags. Y N A feature flag value pdbx_summary_flags.entry_id Entry ID. experimental_data_Y_N anisotropic_refinement_Y_N A feature flag name. 0 pdbx_supporting_exp_data_set Data items in the PDBX_SUPPORTING_EXP_DATA_SET category record to experimental data set dependencies for this entry. Example 1 - <PDBx:pdbx_supporting_exp_data_setCategory> <PDBx:pdbx_supporting_exp_data_set ordinal="1"> <PDBx:data_content_type>X-ray structure factor amplitudes</PDBx:data_content_type> <PDBx:data_version_major>1</PDBx:data_version_major> <PDBx:data_version_minor>2</PDBx:data_version_minor> </PDBx:pdbx_supporting_exp_data_set> </PDBx:pdbx_supporting_exp_data_setCategory> 1 1 0 1 0 1 0 1 1 pdbx_supporting_exp_data_setCategory This property indicates that datablock has a category holder pdbx_supporting_exp_data_setCategory. pdbx_supporting_exp_data_setCategory This property indicates that pdbx_supporting_exp_data_setCategory. has a category pdbx_supporting_exp_data_set. pdbx_supporting_exp_data_setItem Abstract datatype property for pdbx_supporting_exp_data_set items. reference_to_pdbx_supporting_exp_data_set cross-reference to pdbx_supporting_exp_data_set. referenced_by_pdbx_supporting_exp_data_set cross-reference from pdbx_supporting_exp_data_set. pdbx_supporting_exp_data_set.data_content_type The type of the experimenatal data set. X-ray structure factor amplitudes NMR chemical shifts NMR restraints pdbx_supporting_exp_data_set.data_version_major The major version on data of the experimental data content on which this entry depends. 2 1 pdbx_supporting_exp_data_set.data_version_minor The major version on data of the experimental data content on which this entry depends. 1 2 pdbx_supporting_exp_data_set.details Additional details describing the content of the supporting data set and its application to the current investigation. pdbx_supporting_exp_data_set.ordinal Ordinal identifier for each experimental data set. 0 pdbx_tableinfo <PDBx:pdbx_tableinfoCategory> <PDBx:pdbx_tableinfo tablename="summary"> <PDBx:WWW_Report_Criteria>1</PDBx:WWW_Report_Criteria> <PDBx:WWW_Selection_Criteria>1</PDBx:WWW_Selection_Criteria> <PDBx:description>summary data</PDBx:description> <PDBx:group_name>STRUCTURE</PDBx:group_name> <PDBx:table_serial_no>1</PDBx:table_serial_no> <PDBx:type>1</PDBx:type> </PDBx:pdbx_tableinfo> </PDBx:pdbx_tableinfoCategory> 1 1 1 1 1 1 1 1 1 1 1 1 1 pdbx_tableinfoCategory This property indicates that datablock has a category holder pdbx_tableinfoCategory. pdbx_tableinfoCategory This property indicates that pdbx_tableinfoCategory. has a category pdbx_tableinfo. pdbx_tableinfoItem Abstract datatype property for pdbx_tableinfo items. reference_to_pdbx_tableinfo cross-reference to pdbx_tableinfo. referenced_by_pdbx_tableinfo cross-reference from pdbx_tableinfo. pdbx_tableinfo.WWW_Report_Criteria SQL table visibility in WWW reports queries. 0=no, 1=yes pdbx_tableinfo.WWW_Selection_Criteria SQL table visibility in WWW selection querires. 0=no, 1=yes pdbx_tableinfo.description SQL table description. Table of solvent coordinates pdbx_tableinfo.group_name SQL table group name.. STRUCTURE FEATURES, SOURCE ORGANISM pdbx_tableinfo.table_serial_no SQL table serial number. 1,2,3,4,... pdbx_tableinfo.type SQL table type. 0=general, 1=coordinate, 2=derived, 3=schema pdbx_tableinfo.tablename SQL table name. structure_summary 0 pdbx_trna_info Data items in the PDBX_TRNA_INFO category are still used until the 'entity' categories are entered into the database, even though the T-RNA is repeated. Example 1 - based on NDB entry TRNA04 <PDBx:pdbx_trna_infoCategory> <PDBx:pdbx_trna_info id="1"> <PDBx:name>Yeast Phenylalanine T-RNA</PDBx:name> <PDBx:num_per_asym_unit>1</PDBx:num_per_asym_unit> </PDBx:pdbx_trna_info> </PDBx:pdbx_trna_infoCategory> 1 1 1 1 1 pdbx_trna_infoCategory This property indicates that datablock has a category holder pdbx_trna_infoCategory. pdbx_trna_infoCategory This property indicates that pdbx_trna_infoCategory. has a category pdbx_trna_info. pdbx_trna_infoItem Abstract datatype property for pdbx_trna_info items. reference_to_pdbx_trna_info cross-reference to pdbx_trna_info. referenced_by_pdbx_trna_info cross-reference from pdbx_trna_info. pdbx_trna_info.name Name of trna. Yeast Phenylalanine T-RNA pdbx_trna_info.num_per_asym_unit Number of trna molecules per asymmetric unit. 1 pdbx_trna_info.id Serial number. 1 0 pdbx_unobs_or_zero_occ_atoms Data items in the PDBX_UNOBS_OR_ZERO_OCC_ATOMS category list the atoms within the entry that are either unobserved or have zero occupancy/ Example 1 <PDBx:pdbx_unobs_or_zero_occ_atomsCategory> <PDBx:pdbx_unobs_or_zero_occ_atoms id="1"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:PDB_model_num>1</PDBx:PDB_model_num> <PDBx:auth_asym_id>A</PDBx:auth_asym_id> <PDBx:auth_atom_id>CG</PDBx:auth_atom_id> <PDBx:auth_comp_id>ARG</PDBx:auth_comp_id> <PDBx:auth_seq_id>412</PDBx:auth_seq_id> <PDBx:label_alt_id xsi:nil="true" /> <PDBx:occupancy_flag>1</PDBx:occupancy_flag> <PDBx:polymer_flag>Y</PDBx:polymer_flag> </PDBx:pdbx_unobs_or_zero_occ_atoms> <PDBx:pdbx_unobs_or_zero_occ_atoms id="2"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:PDB_model_num>1</PDBx:PDB_model_num> <PDBx:auth_asym_id>A</PDBx:auth_asym_id> <PDBx:auth_atom_id>CD</PDBx:auth_atom_id> <PDBx:auth_comp_id>ARG</PDBx:auth_comp_id> <PDBx:auth_seq_id>412</PDBx:auth_seq_id> <PDBx:label_alt_id xsi:nil="true" /> <PDBx:occupancy_flag>1</PDBx:occupancy_flag> <PDBx:polymer_flag>Y</PDBx:polymer_flag> </PDBx:pdbx_unobs_or_zero_occ_atoms> <PDBx:pdbx_unobs_or_zero_occ_atoms id="3"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:PDB_model_num>1</PDBx:PDB_model_num> <PDBx:auth_asym_id>A</PDBx:auth_asym_id> <PDBx:auth_atom_id>NE</PDBx:auth_atom_id> <PDBx:auth_comp_id>ARG</PDBx:auth_comp_id> <PDBx:auth_seq_id>412</PDBx:auth_seq_id> <PDBx:label_alt_id xsi:nil="true" /> <PDBx:occupancy_flag>1</PDBx:occupancy_flag> <PDBx:polymer_flag>Y</PDBx:polymer_flag> </PDBx:pdbx_unobs_or_zero_occ_atoms> <PDBx:pdbx_unobs_or_zero_occ_atoms id="4"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:PDB_model_num>1</PDBx:PDB_model_num> <PDBx:auth_asym_id>A</PDBx:auth_asym_id> <PDBx:auth_atom_id>CZ</PDBx:auth_atom_id> <PDBx:auth_comp_id>ARG</PDBx:auth_comp_id> <PDBx:auth_seq_id>412</PDBx:auth_seq_id> <PDBx:label_alt_id xsi:nil="true" /> <PDBx:occupancy_flag>1</PDBx:occupancy_flag> <PDBx:polymer_flag>Y</PDBx:polymer_flag> </PDBx:pdbx_unobs_or_zero_occ_atoms> <PDBx:pdbx_unobs_or_zero_occ_atoms id="5"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:PDB_model_num>1</PDBx:PDB_model_num> <PDBx:auth_asym_id>A</PDBx:auth_asym_id> <PDBx:auth_atom_id>NH1</PDBx:auth_atom_id> <PDBx:auth_comp_id>ARG</PDBx:auth_comp_id> <PDBx:auth_seq_id>412</PDBx:auth_seq_id> <PDBx:label_alt_id xsi:nil="true" /> <PDBx:occupancy_flag>1</PDBx:occupancy_flag> <PDBx:polymer_flag>Y</PDBx:polymer_flag> </PDBx:pdbx_unobs_or_zero_occ_atoms> <PDBx:pdbx_unobs_or_zero_occ_atoms id="6"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:PDB_model_num>1</PDBx:PDB_model_num> <PDBx:auth_asym_id>A</PDBx:auth_asym_id> <PDBx:auth_atom_id>NH2</PDBx:auth_atom_id> <PDBx:auth_comp_id>ARG</PDBx:auth_comp_id> <PDBx:auth_seq_id>412</PDBx:auth_seq_id> <PDBx:label_alt_id xsi:nil="true" /> <PDBx:occupancy_flag>1</PDBx:occupancy_flag> <PDBx:polymer_flag>Y</PDBx:polymer_flag> </PDBx:pdbx_unobs_or_zero_occ_atoms> </PDBx:pdbx_unobs_or_zero_occ_atomsCategory> 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 0 1 0 1 1 1 1 1 1 pdbx_unobs_or_zero_occ_atomsCategory This property indicates that datablock has a category holder pdbx_unobs_or_zero_occ_atomsCategory. pdbx_unobs_or_zero_occ_atomsCategory This property indicates that pdbx_unobs_or_zero_occ_atomsCategory. has a category pdbx_unobs_or_zero_occ_atoms. pdbx_unobs_or_zero_occ_atomsItem Abstract datatype property for pdbx_unobs_or_zero_occ_atoms items. reference_to_pdbx_unobs_or_zero_occ_atoms cross-reference to pdbx_unobs_or_zero_occ_atoms. referenced_by_pdbx_unobs_or_zero_occ_atoms cross-reference from pdbx_unobs_or_zero_occ_atoms. pdbx_unobs_or_zero_occ_atoms.PDB_ins_code Part of the identifier for the unobserved or zero occupancy atom. This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. pdbx_unobs_or_zero_occ_atoms.PDB_model_num Part of the identifier for the unobserved or zero occupancy atom. This data item is a pointer to attribute pdbx_PDB_model_num in category atom_site in the ATOM_SITE category. pdbx_unobs_or_zero_occ_atoms.auth_asym_id Part of the identifier for the unobserved or zero occupancy atom. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_unobs_or_zero_occ_atoms.auth_atom_id Part of the identifier for the unobserved or zero occupancy atom. This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. pdbx_unobs_or_zero_occ_atoms.auth_comp_id Part of the identifier for the unobserved or zero occupancy atom. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_unobs_or_zero_occ_atoms.auth_seq_id Part of the identifier for the unobserved or zero occupancy atom. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_unobs_or_zero_occ_atoms.label_alt_id Part of the identifier for the unobserved or zero occupancy atom. This data item is a pointer to attribute label_alt.id in category atom_site in the ATOM_SITE category. pdbx_unobs_or_zero_occ_atoms.label_asym_id Part of the identifier for the unobserved or zero occupancy atom. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. pdbx_unobs_or_zero_occ_atoms.label_atom_id Part of the identifier for the unobserved or zero occupancy atom. This data item is a pointer to attribute label_atom_id in category atom_site in the ATOM_SITE category. pdbx_unobs_or_zero_occ_atoms.label_comp_id Part of the identifier for the unobserved or zero occupancy atom. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. pdbx_unobs_or_zero_occ_atoms.label_seq_id Part of the identifier for the unobserved or zero occupancy atom. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. 1 0 The value of occupancy flag indicates whether the atom is either unobserved (=1) or has zero occupancy (=0) Y N The value of polymer flag indicates whether the unobserved or zero occupancy atom is part of a polymer chain pdbx_unobs_or_zero_occ_atoms.id The value of attribute id in category pdbx_unobs_or_zero_occ_atoms must uniquely identify each item in the PDBX_UNOBS_OR_ZERO_OCC_ATOMS list. This is an integer serial number. 0 pdbx_unobs_or_zero_occ_residues Data items in the PDBX_UNOBS_OR_ZERO_OCC_RESIDUES category list the residues within the entry that are not observed or have zero occupancy. Example 1 <PDBx:pdbx_unobs_or_zero_occ_residuesCategory> <PDBx:pdbx_unobs_or_zero_occ_residues id="1"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:PDB_model_num>1</PDBx:PDB_model_num> <PDBx:auth_asym_id>B</PDBx:auth_asym_id> <PDBx:auth_comp_id>VAL</PDBx:auth_comp_id> <PDBx:auth_seq_id>36</PDBx:auth_seq_id> <PDBx:occupancy_flag>1</PDBx:occupancy_flag> <PDBx:polymer_flag>Y</PDBx:polymer_flag> </PDBx:pdbx_unobs_or_zero_occ_residues> <PDBx:pdbx_unobs_or_zero_occ_residues id="2"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:PDB_model_num>1</PDBx:PDB_model_num> <PDBx:auth_asym_id>B</PDBx:auth_asym_id> <PDBx:auth_comp_id>ARG</PDBx:auth_comp_id> <PDBx:auth_seq_id>108</PDBx:auth_seq_id> <PDBx:occupancy_flag>1</PDBx:occupancy_flag> <PDBx:polymer_flag>Y</PDBx:polymer_flag> </PDBx:pdbx_unobs_or_zero_occ_residues> <PDBx:pdbx_unobs_or_zero_occ_residues id="3"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:PDB_model_num>1</PDBx:PDB_model_num> <PDBx:auth_asym_id>D</PDBx:auth_asym_id> <PDBx:auth_comp_id>PPI</PDBx:auth_comp_id> <PDBx:auth_seq_id>438</PDBx:auth_seq_id> <PDBx:occupancy_flag>1</PDBx:occupancy_flag> <PDBx:polymer_flag>N</PDBx:polymer_flag> </PDBx:pdbx_unobs_or_zero_occ_residues> </PDBx:pdbx_unobs_or_zero_occ_residuesCategory> 0 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 1 1 1 1 1 pdbx_unobs_or_zero_occ_residuesCategory This property indicates that datablock has a category holder pdbx_unobs_or_zero_occ_residuesCategory. pdbx_unobs_or_zero_occ_residuesCategory This property indicates that pdbx_unobs_or_zero_occ_residuesCategory. has a category pdbx_unobs_or_zero_occ_residues. pdbx_unobs_or_zero_occ_residuesItem Abstract datatype property for pdbx_unobs_or_zero_occ_residues items. reference_to_pdbx_unobs_or_zero_occ_residues cross-reference to pdbx_unobs_or_zero_occ_residues. referenced_by_pdbx_unobs_or_zero_occ_residues cross-reference from pdbx_unobs_or_zero_occ_residues. pdbx_unobs_or_zero_occ_residues.PDB_ins_code Part of the identifier for the unobserved or zero occupancy residue. This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. pdbx_unobs_or_zero_occ_residues.PDB_model_num Part of the identifier for the unobserved or zero occupancy residue. This data item is a pointer to attribute pdbx_PDB_model_num in category atom_site in the ATOM_SITE category. pdbx_unobs_or_zero_occ_residues.auth_asym_id Part of the identifier for the unobserved or zero occupancy residue. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_unobs_or_zero_occ_residues.auth_comp_id Part of the identifier for the unobserved or zero occupancy residue. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_unobs_or_zero_occ_residues.auth_seq_id Part of the identifier for the unobserved or zero occupancy residue. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_unobs_or_zero_occ_residues.label_asym_id Part of the identifier for the unobserved or zero occupancy residue. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. pdbx_unobs_or_zero_occ_residues.label_comp_id Part of the identifier for the unobserved or zero occupancy residue. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. pdbx_unobs_or_zero_occ_residues.label_seq_id Part of the identifier for the unobserved or zero occupancy residue. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. 1 0 The value of occupancy flag indicates whether the residue is unobserved (= 1) or the coordinates have an occupancy of zero (=0) Y N The value of polymer flag indicates whether the unobserved or zero occupancy residue is part of a polymer chain or not pdbx_unobs_or_zero_occ_residues.id The value of attribute id in category pdbx_unobs_or_zero_occ_residues must uniquely identify each item in the PDBX_UNOBS_OR_ZERO_OCC_RESIDUES list. This is an integer serial number. 0 pdbx_unpair These records give information about residues which do not pair (h-bond) in the asymmetric unit. The records about Watson-Crick base pairing depend on these records. Example 1 - based on NDB entry PDR001 <PDBx:pdbx_unpairCategory> <PDBx:pdbx_unpair chain_id="A"> <PDBx:residue_name>A</PDBx:residue_name> <PDBx:residue_number>1</PDBx:residue_number> </PDBx:pdbx_unpair> <PDBx:pdbx_unpair chain_id="B"> <PDBx:residue_name>T</PDBx:residue_name> <PDBx:residue_number>21</PDBx:residue_number> </PDBx:pdbx_unpair> </PDBx:pdbx_unpairCategory> 0 1 0 1 1 pdbx_unpairCategory This property indicates that datablock has a category holder pdbx_unpairCategory. pdbx_unpairCategory This property indicates that pdbx_unpairCategory. has a category pdbx_unpair. pdbx_unpairItem Abstract datatype property for pdbx_unpair items. reference_to_pdbx_unpair cross-reference to pdbx_unpair. referenced_by_pdbx_unpair cross-reference from pdbx_unpair. pdbx_unpair.residue_name Name of residue which does not pair. G U pdbx_unpair.residue_number Number of residue which does not pair. 1 2 pdbx_unpair.chain_id Strand id. A B 0 pdbx_val_angle The PDBX_VAL_ANGLE category lists the covalent bond angles in this entry deviating by greater than 6*sigma from standard values. This is a completely derived category. Do not edit. 1 1 1 1 0 1 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 pdbx_val_angleCategory This property indicates that datablock has a category holder pdbx_val_angleCategory. pdbx_val_angleCategory This property indicates that pdbx_val_angleCategory. has a category pdbx_val_angle. pdbx_val_angleItem Abstract datatype property for pdbx_val_angle items. reference_to_pdbx_val_angle cross-reference to pdbx_val_angle. referenced_by_pdbx_val_angle cross-reference from pdbx_val_angle. pdbx_val_angle.angle Value of the angle deviating by more than 6*RMSD from the expected dictionary value. pdbx_val_angle.angle_deviation Value of the deviation (in degrees) from 6*RMSD for the angle bounded by the three sites from the expected dictionary value pdbx_val_angle.auth_PDB_insert_id_1 Optional identifier of the first of the three atom sites that define the angle. pdbx_val_angle.auth_PDB_insert_id_2 Optional identifier of the second of the three atom sites that define the angle. pdbx_val_angle.auth_PDB_insert_id_3 Optional identifier of the third of the three atom sites that define the angle. pdbx_val_angle.auth_asym_id_1 Identifier of the first of the three atom sites that define the angle. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_val_angle.auth_asym_id_2 Identifier of the second of the three atom sites that define the angle. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_val_angle.auth_asym_id_3 Identifier of the third of the three atom sites that define the angle. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_val_angle.auth_atom_id_1 Identifier of the first of the three atom sites that define the angle. This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. pdbx_val_angle.auth_atom_id_2 Identifier of the second of the three atom sites that define the angle. This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. pdbx_val_angle.auth_atom_id_3 Identifier of the third of the three atom sites that define the angle. This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. pdbx_val_angle.auth_comp_id_1 Identifier of the first of the three atom sites that define the angle. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_val_angle.auth_comp_id_2 Identifier of the second of the three atom sites that define the angle. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_val_angle.auth_comp_id_3 Identifier of the third of the three atom sites that define the angle. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_val_angle.auth_seq_id_1 Identifier of the first of the three atom sites that define the angle. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_val_angle.auth_seq_id_2 Identifier of the second of the three atom sites that define the angle. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_val_angle.auth_seq_id_3 Identifier of the third of the three atom sites that define the angle. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_val_angle.label_alt_id_1 A component of the identifier for partner 1 of the angle connection. pdbx_val_angle.label_alt_id_2 A component of the identifier for partner 2 of the angle connection. pdbx_val_angle.label_alt_id_3 A component of the identifier for partner 3 of the angle connection. pdbx_val_angle.label_asym_id_1 A component of the identifier for partner 1 of the angle connection. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. pdbx_val_angle.label_asym_id_2 A component of the identifier for partner 2 of the angle connection. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. pdbx_val_angle.label_asym_id_3 A component of the identifier for partner 3 of the angle connection. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. pdbx_val_angle.label_atom_id_1 A component of the identifier for partner 1 of the angle connection. This data item is a pointer to attribute atom_id in category chem_comp_atom in the CHEM_COMP_ATOM category. pdbx_val_angle.label_atom_id_2 A component of the identifier for partner 2 of the angle connection. This data item is a pointer to attribute atom_id in category chem_comp_atom in the CHEM_COMP_ATOM category. pdbx_val_angle.label_atom_id_3 A component of the identifier for partner 3 of the angle connection. This data item is a pointer to attribute atom_id in category chem_comp_atom in the CHEM_COMP_ATOM category. pdbx_val_angle.label_comp_id_1 A component of the identifier for partner 1 of the angle connection. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. pdbx_val_angle.label_comp_id_2 A component of the identifier for partner 2 of the angle connection. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. pdbx_val_angle.label_comp_id_3 A component of the identifier for partner 3 of the angle connection. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. pdbx_val_angle.label_seq_id_1 A component of the identifier for partner 1 of the angle connection. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. pdbx_val_angle.label_seq_id_2 A component of the identifier for partner 2 of the angle connection. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. pdbx_val_angle.label_seq_id_3 A component of the identifier for partner 3 of the angle connection. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. pdbx_val_angle.model_id The model number for the given angle pdbx_val_angle.id The value of attribute id in category pdbx_val_angle must uniquely identify each item in the PDBX_VAL_ANGLE list. This is an integer serial number. 0 pdbx_val_bond The PDBX_VAL_BOND category lists the covalent bond angles in this entry deviating by greater than 6*sigma from standard values. This is a completely derived category. Do not edit. 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 pdbx_val_bondCategory This property indicates that datablock has a category holder pdbx_val_bondCategory. pdbx_val_bondCategory This property indicates that pdbx_val_bondCategory. has a category pdbx_val_bond. pdbx_val_bondItem Abstract datatype property for pdbx_val_bond items. reference_to_pdbx_val_bond cross-reference to pdbx_val_bond. referenced_by_pdbx_val_bond cross-reference from pdbx_val_bond. pdbx_val_bond.auth_PDB_insert_id_1 Optional identifier of the first of the two atom sites that define the covalent bond. pdbx_val_bond.auth_PDB_insert_id_2 Optional identifier of the second of the two atom sites that define the covalent bond. pdbx_val_bond.auth_asym_id_1 identifier of the first of the two atom sites that define the covalent bond. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_val_bond.auth_asym_id_2 identifier of the second of the two atom sites that define the covalent bond. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_val_bond.auth_atom_id_1 identifier of the first of the two atom sites that define the covalent bond. This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. pdbx_val_bond.auth_atom_id_2 identifier of the second of the two atom sites that define the covalent bond. This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. pdbx_val_bond.auth_comp_id_1 identifier of the first of the two atom sites that define the covalent bond. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_val_bond.auth_comp_id_2 identifier of the second of the two atom sites that define the covalent bond. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_val_bond.auth_seq_id_1 identifier of the first of the two atom sites that define the covalent bond. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_val_bond.auth_seq_id_2 identifier of the second of the two atom sites that define the covalent bond. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_val_bond.bond The value of the bond distance deviating by more than 6*RMSD from the standard dictionary value. pdbx_val_bond.bond_deviation The value of the deviation from ideal for the defined covalent bond for the two atoms defined. pdbx_val_bond.label_alt_id_1 A component of the identifier for partner 1 of the bond connection. pdbx_val_bond.label_alt_id_2 A component of the identifier for partner 2 of the bond connection. pdbx_val_bond.label_asym_id_1 A component of the identifier for partner 1 of the bond connection. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. pdbx_val_bond.label_asym_id_2 A component of the identifier for partner 2 of the bond connection. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. pdbx_val_bond.label_atom_id_1 A component of the identifier for partner 1 of the bond connection. This data item is a pointer to attribute atom_id in category chem_comp_atom in the CHEM_COMP_ATOM category. pdbx_val_bond.label_atom_id_2 A component of the identifier for partner 2 of the bond connection. This data item is a pointer to attribute atom_id in category chem_comp_atom in the CHEM_COMP_ATOM category. pdbx_val_bond.label_comp_id_1 A component of the identifier for partner 1 of the bond connection. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. pdbx_val_bond.label_comp_id_2 A component of the identifier for partner 2 of the bond connection. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. pdbx_val_bond.label_seq_id_1 A component of the identifier for partner 1 of the bond connection. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. pdbx_val_bond.label_seq_id_2 A component of the identifier for partner 2 of the bond connection. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. pdbx_val_bond.model_id The model number for the given bond pdbx_val_bond.id The value of attribute id in category pdbx_val_bond must uniquely identify each item in the PDBX_VAL_BOND list. This is an integer serial number. 0 pdbx_val_chiral Data items in the PDBX_VAL_CHIRAL category list the atoms with nonstandard chiralities. This is a completely derived category. Do not edit. 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 0 1 0 1 1 1 1 pdbx_val_chiralCategory This property indicates that datablock has a category holder pdbx_val_chiralCategory. pdbx_val_chiralCategory This property indicates that pdbx_val_chiralCategory. has a category pdbx_val_chiral. pdbx_val_chiralItem Abstract datatype property for pdbx_val_chiral items. reference_to_pdbx_val_chiral cross-reference to pdbx_val_chiral. referenced_by_pdbx_val_chiral cross-reference from pdbx_val_chiral. pdbx_val_chiral.auth_PDB_insert_id Identifier of the residue This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. pdbx_val_chiral.auth_asym_id Identifier of the residue This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_val_chiral.auth_comp_id Identifier of the residue This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_val_chiral.auth_seq_id Identifier of the residue This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_val_chiral.chiral_center_atom_alt_id Identifier of chiral center atom alt ID. pdbx_val_chiral.chiral_center_atom_name Identifier of chiral center atom. pdbx_val_chiral.chiral_neighbor_atom_alt_id Identifier of chiral neighbor alt ID. pdbx_val_chiral.chiral_neighbor_atom_name Identifier of chiral neighbor atom. pdbx_val_chiral.label_asym_id Identifier of the residue. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. pdbx_val_chiral.label_comp_id Identifier of the residue. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. pdbx_val_chiral.label_seq_id Identifier of the residue. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. pdbx_val_chiral.model_id The model number for the given residue pdbx_val_chiral.id The value of attribute id in category pdbx_val_chiral must uniquely identify each item in the PDBX_VAL_CHIRAL list. This is an integer serial number. 0 pdbx_val_contact The PDBX_VAL_CONTACT category lists non-bonded atoms within the assymetric unit of the entry that are in close contact. For those contacts not involving hydrogen a limit of 2.2 angstroms is used. For contacts involving a hydrogen atom a cutoff of 1.6 angstroms is used. This is a completely derived category. Do not edit. 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 pdbx_val_contactCategory This property indicates that datablock has a category holder pdbx_val_contactCategory. pdbx_val_contactCategory This property indicates that pdbx_val_contactCategory. has a category pdbx_val_contact. pdbx_val_contactItem Abstract datatype property for pdbx_val_contact items. reference_to_pdbx_val_contact cross-reference to pdbx_val_contact. referenced_by_pdbx_val_contact cross-reference from pdbx_val_contact. pdbx_val_contact.auth_PDB_insert_id_1 A component of the identifier for partner 1 of the close contact. This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. pdbx_val_contact.auth_PDB_insert_id_2 A component of the identifier for partner 2 of the close contact. This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. pdbx_val_contact.auth_asym_id_1 A component of the identifier for partner 1 of the close contact. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_val_contact.auth_asym_id_2 A component of the identifier for partner 2 of the close contact. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_val_contact.auth_atom_id_1 A component of the identifier for partner 1 of the close contact. This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. pdbx_val_contact.auth_atom_id_2 A component of the identifier for partner 2 of the close contact. This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. pdbx_val_contact.auth_comp_id_1 A component of the identifier for partner 1 of the close contact. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_val_contact.auth_comp_id_2 A component of the identifier for partner 2 of the close contact. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_val_contact.auth_seq_id_1 A component of the identifier for partner 1 of the close contact. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_val_contact.auth_seq_id_2 A component of the identifier for partner 2 of the close contact. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_val_contact.dist The value of the close contact for the two atoms defined. pdbx_val_contact.label_alt_id_1 A component of the identifier for partner 1 of the close contact. This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. pdbx_val_contact.label_alt_id_2 A component of the identifier for partner 2 of the close contact. This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. pdbx_val_contact.label_asym_id_1 A component of the identifier for partner 1 of the close contact. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. pdbx_val_contact.label_asym_id_2 A component of the identifier for partner 2 of the close contact. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. pdbx_val_contact.label_atom_id_1 A component of the identifier for partner 1 of the close contact. This data item is a pointer to attribute atom_id in category chem_comp_atom in the CHEM_COMP_ATOM category. pdbx_val_contact.label_atom_id_2 A component of the identifier for partner 2 of the close contact. This data item is a pointer to attribute atom_id in category chem_comp_atom in the CHEM_COMP_ATOM category. pdbx_val_contact.label_comp_id_1 A component of the identifier for partner 1 of the close contact. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. pdbx_val_contact.label_comp_id_2 A component of the identifier for partner 2 of the close contact. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. pdbx_val_contact.label_seq_id_1 A component of the identifier for partner 1 of the close contact. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. pdbx_val_contact.label_seq_id_2 A component of the identifier for partner 2 of the close contact. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. pdbx_val_contact.model_id The model number for the given angle pdbx_val_contact.id The value of attribute id in category pdbx_val_contact must uniquely identify each item in the PDBX_VAL_CONTACT list. This is an integer serial number. 0 pdbx_val_sym_contact The PDBX_VAL_SYM_CONTACT category lists symmetry related contacts amoung non-bonded atoms. For those contacts not involving hydrogen a limit of 2.2 angstroms is used. For contacts involving a hydrogen atom a cutoff of 1.6 angstroms is used. This is a completely derived category. Do not edit. 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 0 1 0 1 1 pdbx_val_sym_contactCategory This property indicates that datablock has a category holder pdbx_val_sym_contactCategory. pdbx_val_sym_contactCategory This property indicates that pdbx_val_sym_contactCategory. has a category pdbx_val_sym_contact. pdbx_val_sym_contactItem Abstract datatype property for pdbx_val_sym_contact items. reference_to_pdbx_val_sym_contact cross-reference to pdbx_val_sym_contact. referenced_by_pdbx_val_sym_contact cross-reference from pdbx_val_sym_contact. pdbx_val_sym_contact.auth_PDB_insert_id_1 A component of the identifier for partner 1 of the close contact. This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. pdbx_val_sym_contact.auth_PDB_insert_id_2 A component of the identifier for partner 2 of the close contact. This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. pdbx_val_sym_contact.auth_asym_id_1 A component of the identifier for partner 1 of the close contact. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_val_sym_contact.auth_asym_id_2 A component of the identifier for partner 2 of the close contact. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_val_sym_contact.auth_atom_id_1 A component of the identifier for partner 1 of the close contact. This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. pdbx_val_sym_contact.auth_atom_id_2 A component of the identifier for partner 2 of the close contact. This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. pdbx_val_sym_contact.auth_comp_id_1 A component of the identifier for partner 1 of the close contact. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_val_sym_contact.auth_comp_id_2 A component of the identifier for partner 2 of the close contact. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_val_sym_contact.auth_seq_id_1 A component of the identifier for partner 1 of the close contact. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_val_sym_contact.auth_seq_id_2 A component of the identifier for partner 2 of the close contact. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_val_sym_contact.dist The value of the close contact for the two atoms defined. pdbx_val_sym_contact.label_alt_id_1 A component of the identifier for partner 1 of the close contact. This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. pdbx_val_sym_contact.label_alt_id_2 A component of the identifier for partner 2 of the close contact. This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. pdbx_val_sym_contact.label_asym_id_1 A component of the identifier for partner 1 of the close contact. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. pdbx_val_sym_contact.label_asym_id_2 A component of the identifier for partner 2 of the close contact. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. pdbx_val_sym_contact.label_atom_id_1 A component of the identifier for partner 1 of the close contact. This data item is a pointer to attribute atom_id in category chem_comp_atom in the CHEM_COMP_ATOM category. pdbx_val_sym_contact.label_atom_id_2 A component of the identifier for partner 2 of the close contact. This data item is a pointer to attribute atom_id in category chem_comp_atom in the CHEM_COMP_ATOM category. pdbx_val_sym_contact.label_comp_id_1 A component of the identifier for partner 1 of the close contact. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. pdbx_val_sym_contact.label_comp_id_2 A component of the identifier for partner 2 of the close contact. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. pdbx_val_sym_contact.label_seq_id_1 A component of the identifier for partner 1 of the close contact. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. pdbx_val_sym_contact.label_seq_id_2 A component of the identifier for partner 2 of the close contact. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. pdbx_val_sym_contact.model_id The model number for the given angle pdbx_val_sym_contact.site_symmetry_1 The symmetry operation applied to the first of the two atoms defining the close contact. The Symmetry equivalent position is given in the 'xyz' representation. pdbx_val_sym_contact.site_symmetry_2 The symmetry operation applied to the second of the two atoms defining the close contact. The Symmetry equivalent position is given in the 'xyz' representation. pdbx_val_sym_contact.id The value of attribute id in category pdbx_val_sym_contact must uniquely identify each item in the PDBX_VAL_SYM_CONTACT list. This is an integer serial number. 0 pdbx_validate_chiral Data items in the PDBX_VALIDATE_CHIRAL category list the residues that contain unexpected configuration of chiral centers. IMPROPER HA N C CB chirality CA IMPROPER HB1 HB2 CA CG stereo CB as this number approaches (+) or (-) 180.0, then the error in predicting the true chirality of the center increases. Improper dihedrals are a measure of the chirality/planarity of the structure at a specific atom. Values around -35 or +35 are expected for chiral atoms, and values around 0 for planar atoms. HERE improper C---N----CA---CB done expected answer is around -120 mean -122.52 D-amino acid is +120.0 Example 1 <PDBx:pdbx_validate_chiralCategory> <PDBx:pdbx_validate_chiral id="1"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:PDB_model_num>0</PDBx:PDB_model_num> <PDBx:auth_asym_id>ASP</PDBx:auth_asym_id> <PDBx:auth_comp_id>B</PDBx:auth_comp_id> <PDBx:auth_seq_id>405</PDBx:auth_seq_id> <PDBx:details>ALPHA-CARBON</PDBx:details> <PDBx:omega>150.48</PDBx:omega> </PDBx:pdbx_validate_chiral> </PDBx:pdbx_validate_chiralCategory> 0 1 1 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 1 pdbx_validate_chiralCategory This property indicates that datablock has a category holder pdbx_validate_chiralCategory. pdbx_validate_chiralCategory This property indicates that pdbx_validate_chiralCategory. has a category pdbx_validate_chiral. pdbx_validate_chiralItem Abstract datatype property for pdbx_validate_chiral items. reference_to_pdbx_validate_chiral cross-reference to pdbx_validate_chiral. referenced_by_pdbx_validate_chiral cross-reference from pdbx_validate_chiral. pdbx_validate_chiral.PDB_ins_code Optional identifier of the residue This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. pdbx_validate_chiral.PDB_model_num The model number for the given residue This data item is a pointer to attribute pdbx_PDB_model_num in category atom_site in the ATOM_SITE category. pdbx_validate_chiral.auth_asym_id Part of the identifier of the residue This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_validate_chiral.auth_atom_id Part of the identifier of the residue This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. pdbx_validate_chiral.auth_comp_id Part of the identifier of the residue This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_validate_chiral.auth_seq_id Part of the identifier of the residue This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_validate_chiral.details A description of the outlier angle e.g. ALPHA-CARBON pdbx_validate_chiral.label_alt_id Part of the identifier of the residue This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. pdbx_validate_chiral.omega The value of the OMEGA angle for the peptide linkage between the two defined residues pdbx_validate_chiral.id The value of attribute id in category pdbx_validate_chiral must uniquely identify each item in the PDBX_VALIDATE_CHIRAL list. This is an integer serial number. 0 pdbx_validate_close_contact Data items in the PDBX_VALIDATE_CLOSE_CONTACT category list the atoms within the entry that are in close contact with regard the distances expected from either covalent bonding or closest approach by van der Waals contacts. Contacts within the asymmetric unit are considered. For those contacts not involving hydrogen a limit of 2.2 angstroms is used. For contacts involving a hydrogen atom a cutoff of 1.6 angstroms is used. Example 1 <PDBx:pdbx_validate_close_contactCategory> <PDBx:pdbx_validate_close_contact id="1"> <PDBx:PDB_ins_code_1 xsi:nil="true" /> <PDBx:PDB_ins_code_2 xsi:nil="true" /> <PDBx:PDB_model_num>1</PDBx:PDB_model_num> <PDBx:auth_asym_id_1>B</PDBx:auth_asym_id_1> <PDBx:auth_asym_id_2>B</PDBx:auth_asym_id_2> <PDBx:auth_atom_id_1 xsi:nil="true" /> <PDBx:auth_atom_id_2 xsi:nil="true" /> <PDBx:auth_comp_id_1>VAL</PDBx:auth_comp_id_1> <PDBx:auth_comp_id_2>ARG</PDBx:auth_comp_id_2> <PDBx:auth_seq_id_1>36</PDBx:auth_seq_id_1> <PDBx:auth_seq_id_2>108</PDBx:auth_seq_id_2> <PDBx:dist>2.16</PDBx:dist> <PDBx:label_alt_id_1 xsi:nil="true" /> <PDBx:label_alt_id_2 xsi:nil="true" /> </PDBx:pdbx_validate_close_contact> <PDBx:pdbx_validate_close_contact id="2"> <PDBx:PDB_ins_code_1 xsi:nil="true" /> <PDBx:PDB_ins_code_2 xsi:nil="true" /> <PDBx:PDB_model_num>1</PDBx:PDB_model_num> <PDBx:auth_asym_id_1>B</PDBx:auth_asym_id_1> <PDBx:auth_asym_id_2>B</PDBx:auth_asym_id_2> <PDBx:auth_atom_id_1 xsi:nil="true" /> <PDBx:auth_atom_id_2 xsi:nil="true" /> <PDBx:auth_comp_id_1>ARG</PDBx:auth_comp_id_1> <PDBx:auth_comp_id_2>VAL</PDBx:auth_comp_id_2> <PDBx:auth_seq_id_1>108</PDBx:auth_seq_id_1> <PDBx:auth_seq_id_2>36</PDBx:auth_seq_id_2> <PDBx:dist>2.16</PDBx:dist> <PDBx:label_alt_id_1 xsi:nil="true" /> <PDBx:label_alt_id_2 xsi:nil="true" /> </PDBx:pdbx_validate_close_contact> </PDBx:pdbx_validate_close_contactCategory> 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 0 1 1 pdbx_validate_close_contactCategory This property indicates that datablock has a category holder pdbx_validate_close_contactCategory. pdbx_validate_close_contactCategory This property indicates that pdbx_validate_close_contactCategory. has a category pdbx_validate_close_contact. pdbx_validate_close_contactItem Abstract datatype property for pdbx_validate_close_contact items. reference_to_pdbx_validate_close_contact cross-reference to pdbx_validate_close_contact. referenced_by_pdbx_validate_close_contact cross-reference from pdbx_validate_close_contact. pdbx_validate_close_contact.PDB_ins_code_1 Optional identifier of the first of the two atom sites that define the close contact. This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. pdbx_validate_close_contact.PDB_ins_code_2 Optional identifier of the second of the two atom sites that define the close contact. This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. pdbx_validate_close_contact.PDB_model_num The model number for the given contact pdbx_validate_close_contact.auth_asym_id_1 Part of the identifier of the first of the two atom sites that define the close contact. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_validate_close_contact.auth_asym_id_2 Part of the identifier of the second of the two atom sites that define the close contact. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_validate_close_contact.auth_atom_id_1 Part of the identifier of the first of the two atom sites that define the close contact. This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. pdbx_validate_close_contact.auth_atom_id_2 Part of the identifier of the second of the two atom sites that define the close contact. This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. pdbx_validate_close_contact.auth_comp_id_1 Part of the identifier of the first of the two atom sites that define the close contact. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_validate_close_contact.auth_comp_id_2 Part of the identifier of the second of the two atom sites that define the close contact. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_validate_close_contact.auth_seq_id_1 Part of the identifier of the first of the two atom sites that define the close contact. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_validate_close_contact.auth_seq_id_2 Part of the identifier of the second of the two atom sites that define the close contact. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_validate_close_contact.dist The value of the close contact for the two atoms defined. pdbx_validate_close_contact.label_alt_id_1 An optional identifier of the first of the two atoms that define the close contact. This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. pdbx_validate_close_contact.label_alt_id_2 An optional identifier of the second of the two atoms that define the close contact. This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. pdbx_validate_close_contact.symm_as_xyz_1 The symmetry of the first of the two atoms define the close contact. The Symmetry equivalent position is given in the 'xyz' representation. pdbx_validate_close_contact.symm_as_xyz_2 The symmetry of the second of the two atoms define the close contact. The Symmetry equivalent position is given in the 'xyz' representation. pdbx_validate_close_contact.id The value of attribute id in category pdbx_validate_close_contact must uniquely identify each item in the PDBX_VALIDATE_CLOSE_CONTACT list. This is an integer serial number. 0 pdbx_validate_main_chain_plane Data items in the PDBX_VALIDATE_MAIN_CHAIN_PLANE category list the residues that contain unexpected deviations from planes for main chain atoms as defined by the improper torsion angle describing planarity: PLANARITY = C(i-1) - CA(i-1) - N(i) - O(i-1) ==> planar < 5 as a pseudo torsion Example 1 <PDBx:pdbx_validate_main_chain_planeCategory> <PDBx:pdbx_validate_main_chain_plane id="1"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:PDB_model_num>0</PDBx:PDB_model_num> <PDBx:auth_asym_id>G</PDBx:auth_asym_id> <PDBx:auth_comp_id>TRP</PDBx:auth_comp_id> <PDBx:auth_seq_id>20</PDBx:auth_seq_id> <PDBx:improper_torsion_angle>29.901</PDBx:improper_torsion_angle> </PDBx:pdbx_validate_main_chain_plane> <PDBx:pdbx_validate_main_chain_plane id="2"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:PDB_model_num>0</PDBx:PDB_model_num> <PDBx:auth_asym_id>G</PDBx:auth_asym_id> <PDBx:auth_comp_id>TRP</PDBx:auth_comp_id> <PDBx:auth_seq_id>21</PDBx:auth_seq_id> <PDBx:improper_torsion_angle>-42.450</PDBx:improper_torsion_angle> </PDBx:pdbx_validate_main_chain_plane> </PDBx:pdbx_validate_main_chain_planeCategory> 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 pdbx_validate_main_chain_planeCategory This property indicates that datablock has a category holder pdbx_validate_main_chain_planeCategory. pdbx_validate_main_chain_planeCategory This property indicates that pdbx_validate_main_chain_planeCategory. has a category pdbx_validate_main_chain_plane. pdbx_validate_main_chain_planeItem Abstract datatype property for pdbx_validate_main_chain_plane items. reference_to_pdbx_validate_main_chain_plane cross-reference to pdbx_validate_main_chain_plane. referenced_by_pdbx_validate_main_chain_plane cross-reference from pdbx_validate_main_chain_plane. pdbx_validate_main_chain_plane.PDB_ins_code Optional identifier of the residue in which the plane is calculated This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. pdbx_validate_main_chain_plane.PDB_model_num The model number for the residue in which the plane is calculated This data item is a pointer to attribute pdbx_PDB_model_num in category atom_site in the ATOM_SITE category. pdbx_validate_main_chain_plane.auth_asym_id Part of the identifier of the residue in which the plane is calculated This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_validate_main_chain_plane.auth_comp_id Part of the identifier of the residue in which the plane is calculated This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_validate_main_chain_plane.auth_seq_id Part of the identifier of the residue in which the plane is calculated This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_validate_main_chain_plane.improper_torsion_angle The value for the torsion angle C(i-1) - CA(i-1) - N(i) - O(i-1) pdbx_validate_main_chain_plane.label_alt_id Optional identifier of the residue in which the plane is calculated This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. pdbx_validate_main_chain_plane.id The value of attribute id in category pdbx_validate_main_chain_plane must uniquely identify each item in the PDBX_VALIDATE_MAIN_CHAIN_PLANE list. This is an integer serial number. 0 pdbx_validate_peptide_omega Data items in the PDBX_VALIDATE_PEPTIDE_OMEGA category list the residues that contain peptide bonds deviate significantly from both cis and trans conformation. cis bonds, if any, are listed on cispep records. trans is defined as 180 +/- 30 and cis is defined as 0 +/- 30 degrees. Example 1 <PDBx:pdbx_validate_peptide_omegaCategory> <PDBx:pdbx_validate_peptide_omega id="1"> <PDBx:PDB_ins_code_1 xsi:nil="true" /> <PDBx:PDB_ins_code_2 xsi:nil="true" /> <PDBx:PDB_model_num>0</PDBx:PDB_model_num> <PDBx:auth_asym_id_1>ASP</PDBx:auth_asym_id_1> <PDBx:auth_asym_id_2>ARG</PDBx:auth_asym_id_2> <PDBx:auth_comp_id_1>A</PDBx:auth_comp_id_1> <PDBx:auth_comp_id_2>A</PDBx:auth_comp_id_2> <PDBx:auth_seq_id_1>414</PDBx:auth_seq_id_1> <PDBx:auth_seq_id_2>413</PDBx:auth_seq_id_2> <PDBx:label_alt_id_1 xsi:nil="true" /> <PDBx:label_alt_id_2 xsi:nil="true" /> <PDBx:omega>147.84</PDBx:omega> </PDBx:pdbx_validate_peptide_omega> <PDBx:pdbx_validate_peptide_omega id="2"> <PDBx:PDB_ins_code_1 xsi:nil="true" /> <PDBx:PDB_ins_code_2 xsi:nil="true" /> <PDBx:PDB_model_num>0</PDBx:PDB_model_num> <PDBx:auth_asym_id_1>ASN</PDBx:auth_asym_id_1> <PDBx:auth_asym_id_2>ALA</PDBx:auth_asym_id_2> <PDBx:auth_comp_id_1>B</PDBx:auth_comp_id_1> <PDBx:auth_comp_id_2>B</PDBx:auth_comp_id_2> <PDBx:auth_seq_id_1>289</PDBx:auth_seq_id_1> <PDBx:auth_seq_id_2>288</PDBx:auth_seq_id_2> <PDBx:label_alt_id_1 xsi:nil="true" /> <PDBx:label_alt_id_2 xsi:nil="true" /> <PDBx:omega>-39.12</PDBx:omega> </PDBx:pdbx_validate_peptide_omega> </PDBx:pdbx_validate_peptide_omegaCategory> 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 1 1 pdbx_validate_peptide_omegaCategory This property indicates that datablock has a category holder pdbx_validate_peptide_omegaCategory. pdbx_validate_peptide_omegaCategory This property indicates that pdbx_validate_peptide_omegaCategory. has a category pdbx_validate_peptide_omega. pdbx_validate_peptide_omegaItem Abstract datatype property for pdbx_validate_peptide_omega items. reference_to_pdbx_validate_peptide_omega cross-reference to pdbx_validate_peptide_omega. referenced_by_pdbx_validate_peptide_omega cross-reference from pdbx_validate_peptide_omega. pdbx_validate_peptide_omega.PDB_ins_code_1 Optional identifier of the first residue in the bond This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. pdbx_validate_peptide_omega.PDB_ins_code_2 Optional identifier of the second residue in the bond This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. pdbx_validate_peptide_omega.PDB_model_num The model number for the given residue This data item is a pointer to attribute pdbx_PDB_model_num in category atom_site in the ATOM_SITE category. pdbx_validate_peptide_omega.auth_asym_id_1 Part of the identifier of the first residue in the bond This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_validate_peptide_omega.auth_asym_id_2 Part of the identifier of the second residue in the bond This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_validate_peptide_omega.auth_comp_id_1 Part of the identifier of the first residue in the bond This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_validate_peptide_omega.auth_comp_id_2 Part of the identifier of the second residue in the bond This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_validate_peptide_omega.auth_seq_id_1 Part of the identifier of the first residue in the bond This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_validate_peptide_omega.auth_seq_id_2 Part of the identifier of the second residue in the bond This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_validate_peptide_omega.label_alt_id_1 Optional identifier of the first residue in the torsion angle This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. pdbx_validate_peptide_omega.label_alt_id_2 Optional identifier of the second residue in the torsion angle This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. pdbx_validate_peptide_omega.omega The value of the OMEGA angle for the peptide linkage between the two defined residues pdbx_validate_peptide_omega.id The value of attribute id in category pdbx_validate_peptide_omega must uniquely identify each item in the PDBX_VALIDATE_PEPTIDE_OMEGA list. This is an integer serial number. 0 pdbx_validate_planes Data items in the PDBX_VALIDATE_PLANES category list the residues that contain unexpected deviations from planes centers. Example 1 <PDBx:pdbx_validate_planesCategory> <PDBx:pdbx_validate_planes id="1"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:PDB_model_num>1</PDBx:PDB_model_num> <PDBx:auth_asym_id>A</PDBx:auth_asym_id> <PDBx:auth_comp_id>DG</PDBx:auth_comp_id> <PDBx:auth_seq_id>3</PDBx:auth_seq_id> <PDBx:rmsd>0.068</PDBx:rmsd> <PDBx:type>SIDE CHAIN</PDBx:type> </PDBx:pdbx_validate_planes> <PDBx:pdbx_validate_planes id="2"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:PDB_model_num>1</PDBx:PDB_model_num> <PDBx:auth_asym_id>A</PDBx:auth_asym_id> <PDBx:auth_comp_id>DT</PDBx:auth_comp_id> <PDBx:auth_seq_id>4</PDBx:auth_seq_id> <PDBx:rmsd>0.198</PDBx:rmsd> <PDBx:type>SIDE CHAIN</PDBx:type> </PDBx:pdbx_validate_planes> <PDBx:pdbx_validate_planes id="3"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:PDB_model_num>1</PDBx:PDB_model_num> <PDBx:auth_asym_id>A</PDBx:auth_asym_id> <PDBx:auth_comp_id>DC</PDBx:auth_comp_id> <PDBx:auth_seq_id>8</PDBx:auth_seq_id> <PDBx:rmsd>0.090</PDBx:rmsd> <PDBx:type>SIDE CHAIN</PDBx:type> </PDBx:pdbx_validate_planes> </PDBx:pdbx_validate_planesCategory> 0 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 pdbx_validate_planesCategory This property indicates that datablock has a category holder pdbx_validate_planesCategory. pdbx_validate_planesCategory This property indicates that pdbx_validate_planesCategory. has a category pdbx_validate_planes. pdbx_validate_planesItem Abstract datatype property for pdbx_validate_planes items. reference_to_pdbx_validate_planes cross-reference to pdbx_validate_planes. referenced_by_pdbx_validate_planes cross-reference from pdbx_validate_planes. pdbx_validate_planes.PDB_ins_code Optional identifier of the residue in which the plane is calculated This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. pdbx_validate_planes.PDB_model_num The model number for the given angle This data item is a pointer to attribute pdbx_PDB_model_num in category atom_site in the ATOM_SITE category. pdbx_validate_planes.auth_asym_id Part of the identifier of the residue in which the plane is calculated This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_validate_planes.auth_comp_id Part of the identifier of the residue in which the plane is calculated This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_validate_planes.auth_seq_id Part of the identifier of the residue in which the plane is calculated This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_validate_planes.label_alt_id Optional identifier of the residue in which the plane is calculated This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. pdbx_validate_planes.rmsd The value of the overall deviation from ideal plane for the atoms defining the plane. MAIN_CHAIN SIDE_CHAIN MAIN CHAIN SIDE CHAIN The type of plane - MAIN CHAIN or SIDE CHAIN atoms pdbx_validate_planes.id The value of attribute id in category pdbx_validate_planes must uniquely identify each item in the PDBX_VALIDATE_PLANES list. This is an integer serial number. 0 pdbx_validate_planes_atom Data items in the PDBX_VALIDATE_PLANES_ATOM category list the residues that contain unexpected deviations from planes centers. Example 1 <PDBx:pdbx_validate_planes_atomCategory> <PDBx:pdbx_validate_planes_atom id="1"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:PDB_model_num>1</PDBx:PDB_model_num> <PDBx:atom_deviation>0.003</PDBx:atom_deviation> <PDBx:auth_asym_id>DG</PDBx:auth_asym_id> <PDBx:auth_atom_id>N1</PDBx:auth_atom_id> <PDBx:auth_comp_id>A</PDBx:auth_comp_id> <PDBx:auth_seq_id>3</PDBx:auth_seq_id> <PDBx:plane_id>1</PDBx:plane_id> </PDBx:pdbx_validate_planes_atom> <PDBx:pdbx_validate_planes_atom id="2"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:PDB_model_num>1</PDBx:PDB_model_num> <PDBx:atom_deviation>0.011</PDBx:atom_deviation> <PDBx:auth_asym_id>DG</PDBx:auth_asym_id> <PDBx:auth_atom_id>C2</PDBx:auth_atom_id> <PDBx:auth_comp_id>A</PDBx:auth_comp_id> <PDBx:auth_seq_id>3</PDBx:auth_seq_id> <PDBx:plane_id>1</PDBx:plane_id> </PDBx:pdbx_validate_planes_atom> <PDBx:pdbx_validate_planes_atom id="3"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:PDB_model_num>1</PDBx:PDB_model_num> <PDBx:atom_deviation>0.074</PDBx:atom_deviation> <PDBx:auth_asym_id>DG</PDBx:auth_asym_id> <PDBx:auth_atom_id>N2</PDBx:auth_atom_id> <PDBx:auth_comp_id>A</PDBx:auth_comp_id> <PDBx:auth_seq_id>3</PDBx:auth_seq_id> <PDBx:plane_id>1</PDBx:plane_id> </PDBx:pdbx_validate_planes_atom> <PDBx:pdbx_validate_planes_atom id="4"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:PDB_model_num>1</PDBx:PDB_model_num> <PDBx:atom_deviation>0.005</PDBx:atom_deviation> <PDBx:auth_asym_id>DG</PDBx:auth_asym_id> <PDBx:auth_atom_id>N3</PDBx:auth_atom_id> <PDBx:auth_comp_id>A</PDBx:auth_comp_id> <PDBx:auth_seq_id>3</PDBx:auth_seq_id> <PDBx:plane_id>1</PDBx:plane_id> </PDBx:pdbx_validate_planes_atom> <PDBx:pdbx_validate_planes_atom id="5"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:PDB_model_num>1</PDBx:PDB_model_num> <PDBx:atom_deviation>0.010</PDBx:atom_deviation> <PDBx:auth_asym_id>DG</PDBx:auth_asym_id> <PDBx:auth_atom_id>C4</PDBx:auth_atom_id> <PDBx:auth_comp_id>A</PDBx:auth_comp_id> <PDBx:auth_seq_id>3</PDBx:auth_seq_id> <PDBx:plane_id>1</PDBx:plane_id> </PDBx:pdbx_validate_planes_atom> <PDBx:pdbx_validate_planes_atom id="6"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:PDB_model_num>1</PDBx:PDB_model_num> <PDBx:atom_deviation>0.029</PDBx:atom_deviation> <PDBx:auth_asym_id>DG</PDBx:auth_asym_id> <PDBx:auth_atom_id>C5</PDBx:auth_atom_id> <PDBx:auth_comp_id>A</PDBx:auth_comp_id> <PDBx:auth_seq_id>3</PDBx:auth_seq_id> <PDBx:plane_id>1</PDBx:plane_id> </PDBx:pdbx_validate_planes_atom> <PDBx:pdbx_validate_planes_atom id="7"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:PDB_model_num>1</PDBx:PDB_model_num> <PDBx:atom_deviation>0.039</PDBx:atom_deviation> <PDBx:auth_asym_id>DG</PDBx:auth_asym_id> <PDBx:auth_atom_id>C6</PDBx:auth_atom_id> <PDBx:auth_comp_id>A</PDBx:auth_comp_id> <PDBx:auth_seq_id>3</PDBx:auth_seq_id> <PDBx:plane_id>1</PDBx:plane_id> </PDBx:pdbx_validate_planes_atom> <PDBx:pdbx_validate_planes_atom id="8"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:PDB_model_num>1</PDBx:PDB_model_num> <PDBx:atom_deviation>0.074</PDBx:atom_deviation> <PDBx:auth_asym_id>DG</PDBx:auth_asym_id> <PDBx:auth_atom_id>O6</PDBx:auth_atom_id> <PDBx:auth_comp_id>A</PDBx:auth_comp_id> <PDBx:auth_seq_id>3</PDBx:auth_seq_id> <PDBx:plane_id>1</PDBx:plane_id> </PDBx:pdbx_validate_planes_atom> <PDBx:pdbx_validate_planes_atom id="9"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:PDB_model_num>1</PDBx:PDB_model_num> <PDBx:atom_deviation>0.050</PDBx:atom_deviation> <PDBx:auth_asym_id>DG</PDBx:auth_asym_id> <PDBx:auth_atom_id>N7</PDBx:auth_atom_id> <PDBx:auth_comp_id>A</PDBx:auth_comp_id> <PDBx:auth_seq_id>3</PDBx:auth_seq_id> <PDBx:plane_id>1</PDBx:plane_id> </PDBx:pdbx_validate_planes_atom> <PDBx:pdbx_validate_planes_atom id="10"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:PDB_model_num>1</PDBx:PDB_model_num> <PDBx:atom_deviation>0.129</PDBx:atom_deviation> <PDBx:auth_asym_id>DG</PDBx:auth_asym_id> <PDBx:auth_atom_id>C8</PDBx:auth_atom_id> <PDBx:auth_comp_id>A</PDBx:auth_comp_id> <PDBx:auth_seq_id>3</PDBx:auth_seq_id> <PDBx:plane_id>1</PDBx:plane_id> </PDBx:pdbx_validate_planes_atom> <PDBx:pdbx_validate_planes_atom id="11"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:PDB_model_num>1</PDBx:PDB_model_num> <PDBx:atom_deviation>0.033</PDBx:atom_deviation> <PDBx:auth_asym_id>DG</PDBx:auth_asym_id> <PDBx:auth_atom_id>N9</PDBx:auth_atom_id> <PDBx:auth_comp_id>A</PDBx:auth_comp_id> <PDBx:auth_seq_id>3</PDBx:auth_seq_id> <PDBx:plane_id>1</PDBx:plane_id> </PDBx:pdbx_validate_planes_atom> <PDBx:pdbx_validate_planes_atom id="12"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:PDB_model_num>1</PDBx:PDB_model_num> <PDBx:atom_deviation>0.147</PDBx:atom_deviation> <PDBx:auth_asym_id>DG</PDBx:auth_asym_id> <PDBx:auth_atom_id>C1&apos;</PDBx:auth_atom_id> <PDBx:auth_comp_id>A</PDBx:auth_comp_id> <PDBx:auth_seq_id>3</PDBx:auth_seq_id> <PDBx:plane_id>1</PDBx:plane_id> </PDBx:pdbx_validate_planes_atom> <PDBx:pdbx_validate_planes_atom id="1"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:PDB_model_num>1</PDBx:PDB_model_num> <PDBx:atom_deviation>0.069</PDBx:atom_deviation> <PDBx:auth_asym_id>DT</PDBx:auth_asym_id> <PDBx:auth_atom_id>N1</PDBx:auth_atom_id> <PDBx:auth_comp_id>A</PDBx:auth_comp_id> <PDBx:auth_seq_id>4</PDBx:auth_seq_id> <PDBx:plane_id>2</PDBx:plane_id> </PDBx:pdbx_validate_planes_atom> </PDBx:pdbx_validate_planes_atomCategory> 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 pdbx_validate_planes_atomCategory This property indicates that datablock has a category holder pdbx_validate_planes_atomCategory. pdbx_validate_planes_atomCategory This property indicates that pdbx_validate_planes_atomCategory. has a category pdbx_validate_planes_atom. pdbx_validate_planes_atomItem Abstract datatype property for pdbx_validate_planes_atom items. reference_to_pdbx_validate_planes_atom cross-reference to pdbx_validate_planes_atom. referenced_by_pdbx_validate_planes_atom cross-reference from pdbx_validate_planes_atom. pdbx_validate_planes_atom.PDB_ins_code Optional identifier of an atom site that defines the plane pdbx_validate_planes_atom.PDB_model_num The model number for an atom site defining the plane This data item is a pointer to attribute pdbx_PDB_model_num in category atom_site in the ATOM_SITE category. pdbx_validate_planes_atom.atom_deviation The deviation from the plane per atom pdbx_validate_planes_atom.auth_asym_id Part of the identifier of an atom site that defines the plane This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_validate_planes_atom.auth_atom_id Part of the identifier of an atom site that defines the plane This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. pdbx_validate_planes_atom.auth_comp_id Part of the identifier of an atom site that defines the plane This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_validate_planes_atom.auth_seq_id Part of the identifier of an atom site that defines the plane This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_validate_planes_atom.plane_id A pointer to attribute id in category pdbx_validate_planes This is an integer serial number. pdbx_validate_planes_atom.id The value of attribute id in category pdbx_validate_planes_atom must uniquely identify each item in the PDBX_VALIDATE_PLANES_ATOM list. This is an integer serial number. 0 pdbx_validate_polymer_linkage Data items in the PDBX_VALIDATE_POLYMER_LINKAGE category list the polymer linkages within the entry that are outside of typlical covalent distances. Example 1 <PDBx:pdbx_validate_polymer_linkageCategory> <PDBx:pdbx_validate_polymer_linkage id="1"> <PDBx:PDB_ins_code_1 xsi:nil="true" /> <PDBx:PDB_ins_code_2 xsi:nil="true" /> <PDBx:PDB_model_num>1</PDBx:PDB_model_num> <PDBx:auth_asym_id_1>B</PDBx:auth_asym_id_1> <PDBx:auth_asym_id_2>B</PDBx:auth_asym_id_2> <PDBx:auth_atom_id_1 xsi:nil="true" /> <PDBx:auth_atom_id_2 xsi:nil="true" /> <PDBx:auth_comp_id_1>VAL</PDBx:auth_comp_id_1> <PDBx:auth_comp_id_2>ARG</PDBx:auth_comp_id_2> <PDBx:auth_seq_id_1>107</PDBx:auth_seq_id_1> <PDBx:auth_seq_id_2>108</PDBx:auth_seq_id_2> <PDBx:dist>3.16</PDBx:dist> <PDBx:label_alt_id_1 xsi:nil="true" /> <PDBx:label_alt_id_2 xsi:nil="true" /> </PDBx:pdbx_validate_polymer_linkage> <PDBx:pdbx_validate_polymer_linkage id="2"> <PDBx:PDB_ins_code_1 xsi:nil="true" /> <PDBx:PDB_ins_code_2 xsi:nil="true" /> <PDBx:PDB_model_num>1</PDBx:PDB_model_num> <PDBx:auth_asym_id_1>B</PDBx:auth_asym_id_1> <PDBx:auth_asym_id_2>B</PDBx:auth_asym_id_2> <PDBx:auth_atom_id_1 xsi:nil="true" /> <PDBx:auth_atom_id_2 xsi:nil="true" /> <PDBx:auth_comp_id_1>ARG</PDBx:auth_comp_id_1> <PDBx:auth_comp_id_2>LYS</PDBx:auth_comp_id_2> <PDBx:auth_seq_id_1>110</PDBx:auth_seq_id_1> <PDBx:auth_seq_id_2>110</PDBx:auth_seq_id_2> <PDBx:dist>2.95</PDBx:dist> <PDBx:label_alt_id_1 xsi:nil="true" /> <PDBx:label_alt_id_2 xsi:nil="true" /> </PDBx:pdbx_validate_polymer_linkage> </PDBx:pdbx_validate_polymer_linkageCategory> 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 pdbx_validate_polymer_linkageCategory This property indicates that datablock has a category holder pdbx_validate_polymer_linkageCategory. pdbx_validate_polymer_linkageCategory This property indicates that pdbx_validate_polymer_linkageCategory. has a category pdbx_validate_polymer_linkage. pdbx_validate_polymer_linkageItem Abstract datatype property for pdbx_validate_polymer_linkage items. reference_to_pdbx_validate_polymer_linkage cross-reference to pdbx_validate_polymer_linkage. referenced_by_pdbx_validate_polymer_linkage cross-reference from pdbx_validate_polymer_linkage. pdbx_validate_polymer_linkage.PDB_ins_code_1 Optional identifier of the first of the two atom sites that define the linkage. This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. pdbx_validate_polymer_linkage.PDB_ins_code_2 Optional identifier of the second of the two atom sites that define the linkage. This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. pdbx_validate_polymer_linkage.PDB_model_num The model number for the given linkage pdbx_validate_polymer_linkage.auth_asym_id_1 Part of the identifier of the first of the two atom sites that define the linkage. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_validate_polymer_linkage.auth_asym_id_2 Part of the identifier of the second of the two atom sites that define the linkage. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_validate_polymer_linkage.auth_atom_id_1 Part of the identifier of the first of the two atom sites that define the linkage. This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. pdbx_validate_polymer_linkage.auth_atom_id_2 Part of the identifier of the second of the two atom sites that define the linkage. This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. pdbx_validate_polymer_linkage.auth_comp_id_1 Part of the identifier of the first of the two atom sites that define the linkage. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_validate_polymer_linkage.auth_comp_id_2 Part of the identifier of the second of the two atom sites that define the linkage. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_validate_polymer_linkage.auth_seq_id_1 Part of the identifier of the first of the two atom sites that define the linkage. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_validate_polymer_linkage.auth_seq_id_2 Part of the identifier of the second of the two atom sites that define the linkage. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_validate_polymer_linkage.dist The value of the polymer linkage for the two atoms defined. pdbx_validate_polymer_linkage.label_alt_id_1 An optional identifier of the first of the two atoms that define the linkage. This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. pdbx_validate_polymer_linkage.label_alt_id_2 An optional identifier of the second of the two atoms that define the linkage. This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. pdbx_validate_polymer_linkage.id The value of attribute id in category pdbx_validate_polymer_linkage must uniquely identify each item in the PDBX_VALIDATE_POLYMER_LINKAGE list. This is an integer serial number. 0 pdbx_validate_rmsd_angle Data items in the PDBX_VALIDATE_RMSD_ANGLE category list the covalent bond angles found in an entry that have values which deviate from expected values by more than 6*rmsd for the particular entry from the expected standard value Example 1 <PDBx:pdbx_validate_rmsd_angleCategory> <PDBx:pdbx_validate_rmsd_angle id="1"> <PDBx:PDB_ins_code_1 xsi:nil="true" /> <PDBx:PDB_ins_code_2 xsi:nil="true" /> <PDBx:PDB_ins_code_3 xsi:nil="true" /> <PDBx:PDB_model_num>0</PDBx:PDB_model_num> <PDBx:angle_deviation>-3.14</PDBx:angle_deviation> <PDBx:angle_value>117.16</PDBx:angle_value> <PDBx:auth_asym_id_1>A</PDBx:auth_asym_id_1> <PDBx:auth_asym_id_2>A</PDBx:auth_asym_id_2> <PDBx:auth_asym_id_3>A</PDBx:auth_asym_id_3> <PDBx:auth_atom_id_1>NE</PDBx:auth_atom_id_1> <PDBx:auth_atom_id_2>CZ</PDBx:auth_atom_id_2> <PDBx:auth_atom_id_3>NH2</PDBx:auth_atom_id_3> <PDBx:auth_comp_id_1>ARG</PDBx:auth_comp_id_1> <PDBx:auth_comp_id_2>ARG</PDBx:auth_comp_id_2> <PDBx:auth_comp_id_3>ARG</PDBx:auth_comp_id_3> <PDBx:auth_seq_id_1>35</PDBx:auth_seq_id_1> <PDBx:auth_seq_id_2>35</PDBx:auth_seq_id_2> <PDBx:auth_seq_id_3>35</PDBx:auth_seq_id_3> <PDBx:label_alt_id_1 xsi:nil="true" /> <PDBx:label_alt_id_2 xsi:nil="true" /> <PDBx:label_alt_id_3 xsi:nil="true" /> <PDBx:linker_flag>N</PDBx:linker_flag> </PDBx:pdbx_validate_rmsd_angle> <PDBx:pdbx_validate_rmsd_angle id="2"> <PDBx:PDB_ins_code_1 xsi:nil="true" /> <PDBx:PDB_ins_code_2 xsi:nil="true" /> <PDBx:PDB_ins_code_3 xsi:nil="true" /> <PDBx:PDB_model_num>0</PDBx:PDB_model_num> <PDBx:angle_deviation>34.68</PDBx:angle_deviation> <PDBx:angle_value>148.88</PDBx:angle_value> <PDBx:auth_asym_id_1>A</PDBx:auth_asym_id_1> <PDBx:auth_asym_id_2>A</PDBx:auth_asym_id_2> <PDBx:auth_asym_id_3>A</PDBx:auth_asym_id_3> <PDBx:auth_atom_id_1>CB</PDBx:auth_atom_id_1> <PDBx:auth_atom_id_2>CG</PDBx:auth_atom_id_2> <PDBx:auth_atom_id_3>CD</PDBx:auth_atom_id_3> <PDBx:auth_comp_id_1>GLU</PDBx:auth_comp_id_1> <PDBx:auth_comp_id_2>GLU</PDBx:auth_comp_id_2> <PDBx:auth_comp_id_3>GLU</PDBx:auth_comp_id_3> <PDBx:auth_seq_id_1>166</PDBx:auth_seq_id_1> <PDBx:auth_seq_id_2>166</PDBx:auth_seq_id_2> <PDBx:auth_seq_id_3>166</PDBx:auth_seq_id_3> <PDBx:label_alt_id_1 xsi:nil="true" /> <PDBx:label_alt_id_2 xsi:nil="true" /> <PDBx:label_alt_id_3 xsi:nil="true" /> <PDBx:linker_flag>N</PDBx:linker_flag> </PDBx:pdbx_validate_rmsd_angle> </PDBx:pdbx_validate_rmsd_angleCategory> 0 1 0 1 0 1 1 1 1 1 0 1 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 0 1 1 pdbx_validate_rmsd_angleCategory This property indicates that datablock has a category holder pdbx_validate_rmsd_angleCategory. pdbx_validate_rmsd_angleCategory This property indicates that pdbx_validate_rmsd_angleCategory. has a category pdbx_validate_rmsd_angle. pdbx_validate_rmsd_angleItem Abstract datatype property for pdbx_validate_rmsd_angle items. reference_to_pdbx_validate_rmsd_angle cross-reference to pdbx_validate_rmsd_angle. referenced_by_pdbx_validate_rmsd_angle cross-reference from pdbx_validate_rmsd_angle. pdbx_validate_rmsd_angle.PDB_ins_code_1 Optional identifier of the first of the three atom sites that define the angle. This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. pdbx_validate_rmsd_angle.PDB_ins_code_2 Optional identifier of the second of the three atom sites that define the angle. This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. pdbx_validate_rmsd_angle.PDB_ins_code_3 Optional identifier of the third of the three atom sites that define the angle. This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. pdbx_validate_rmsd_angle.PDB_model_num The model number for the given angle pdbx_validate_rmsd_angle.angle_deviation Value of the deviation (in degrees) from 6*REBI for the angle bounded by the three sites from the expected dictionary value. pdbx_validate_rmsd_angle.angle_standard_deviation The uncertainty in the target value of the bond angle expressed as a standard deviation. pdbx_validate_rmsd_angle.angle_target_value The target value of the bond angle pdbx_validate_rmsd_angle.angle_value The value of the bond angle pdbx_validate_rmsd_angle.auth_asym_id_1 Part of the identifier of the first of the three atom sites that define the angle. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_validate_rmsd_angle.auth_asym_id_2 identifier of the second of the three atom sites that define the angle. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_validate_rmsd_angle.auth_asym_id_3 Part of the identifier of the third of the three atom sites that define the angle. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_validate_rmsd_angle.auth_atom_id_1 Part of the identifier of the first of the three atom sites that define the angle. This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. pdbx_validate_rmsd_angle.auth_atom_id_2 Part of the identifier of the second of the three atom sites that define the angle. This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. pdbx_validate_rmsd_angle.auth_atom_id_3 Part of the identifier of the third of the three atom sites that define the angle. This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. pdbx_validate_rmsd_angle.auth_comp_id_1 Part of the identifier of the first of the three atom sites that define the angle. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_validate_rmsd_angle.auth_comp_id_2 Part of the identifier of the second of the three atom sites that define the angle. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_validate_rmsd_angle.auth_comp_id_3 Part of the identifier of the third of the three atom sites that define the angle. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_validate_rmsd_angle.auth_seq_id_1 Part of the identifier of the first of the three atom sites that define the angle. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_validate_rmsd_angle.auth_seq_id_2 Part of the identifier of the second of the three atom sites that define the angle. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_validate_rmsd_angle.auth_seq_id_3 Part of the identifier of the third of the three atom sites that define the angle. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_validate_rmsd_angle.label_alt_id_1 An optional identifier of the first of the three atoms that define the covalent angle. This data item is a pointer to attribute label_alt.id in category atom_site in the ATOM_SITE category. pdbx_validate_rmsd_angle.label_alt_id_2 An optional identifier of the second of the three atoms that define the covalent angle. This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. pdbx_validate_rmsd_angle.label_alt_id_3 An optional identifier of the third of the three atoms that define the covalent angle. This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. pdbx_validate_rmsd_angle.linker_flag A flag to indicate if the angle is between two residues pdbx_validate_rmsd_angle.id The value of attribute id in category pdbx_validate_rmsd_angle must uniquely identify each item in the PDBX_VALIDATE_RMSD_ANGLE list. This is an integer serial number. 0 pdbx_validate_rmsd_bond Data items in the PDBX_VALIDATE_RMSD_BOND category list the covalent bonds that have values which deviate from expected values by more than 6*rmsd. Example 1 <PDBx:pdbx_validate_rmsd_bondCategory> <PDBx:pdbx_validate_rmsd_bond id="1"> <PDBx:PDB_ins_code_1 xsi:nil="true" /> <PDBx:PDB_ins_code_2 xsi:nil="true" /> <PDBx:PDB_model_num>0</PDBx:PDB_model_num> <PDBx:auth_asym_id_1>A</PDBx:auth_asym_id_1> <PDBx:auth_asym_id_2>A</PDBx:auth_asym_id_2> <PDBx:auth_atom_id_1>CD</PDBx:auth_atom_id_1> <PDBx:auth_atom_id_2>CE</PDBx:auth_atom_id_2> <PDBx:auth_comp_id_1>LYS</PDBx:auth_comp_id_1> <PDBx:auth_comp_id_2>LYS</PDBx:auth_comp_id_2> <PDBx:auth_seq_id_1>152</PDBx:auth_seq_id_1> <PDBx:auth_seq_id_2>152</PDBx:auth_seq_id_2> <PDBx:bond_deviation>-0.372</PDBx:bond_deviation> <PDBx:bond_value>1.136</PDBx:bond_value> <PDBx:label_alt_id_1 xsi:nil="true" /> <PDBx:label_alt_id_2 xsi:nil="true" /> <PDBx:linker_flag>N</PDBx:linker_flag> </PDBx:pdbx_validate_rmsd_bond> <PDBx:pdbx_validate_rmsd_bond id="2"> <PDBx:PDB_ins_code_1 xsi:nil="true" /> <PDBx:PDB_ins_code_2 xsi:nil="true" /> <PDBx:PDB_model_num>0</PDBx:PDB_model_num> <PDBx:auth_asym_id_1>A</PDBx:auth_asym_id_1> <PDBx:auth_asym_id_2>A</PDBx:auth_asym_id_2> <PDBx:auth_atom_id_1>CG</PDBx:auth_atom_id_1> <PDBx:auth_atom_id_2>CD</PDBx:auth_atom_id_2> <PDBx:auth_comp_id_1>GLU</PDBx:auth_comp_id_1> <PDBx:auth_comp_id_2>GLU</PDBx:auth_comp_id_2> <PDBx:auth_seq_id_1>166</PDBx:auth_seq_id_1> <PDBx:auth_seq_id_2>166</PDBx:auth_seq_id_2> <PDBx:bond_deviation>-0.622</PDBx:bond_deviation> <PDBx:bond_value>0.893</PDBx:bond_value> <PDBx:label_alt_id_1 xsi:nil="true" /> <PDBx:label_alt_id_2 xsi:nil="true" /> <PDBx:linker_flag>N</PDBx:linker_flag> </PDBx:pdbx_validate_rmsd_bond> </PDBx:pdbx_validate_rmsd_bondCategory> 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 0 1 0 1 0 1 1 pdbx_validate_rmsd_bondCategory This property indicates that datablock has a category holder pdbx_validate_rmsd_bondCategory. pdbx_validate_rmsd_bondCategory This property indicates that pdbx_validate_rmsd_bondCategory. has a category pdbx_validate_rmsd_bond. pdbx_validate_rmsd_bondItem Abstract datatype property for pdbx_validate_rmsd_bond items. reference_to_pdbx_validate_rmsd_bond cross-reference to pdbx_validate_rmsd_bond. referenced_by_pdbx_validate_rmsd_bond cross-reference from pdbx_validate_rmsd_bond. pdbx_validate_rmsd_bond.PDB_ins_code_1 Optional identifier of the first of the two atom sites that define the covalent bond. This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. pdbx_validate_rmsd_bond.PDB_ins_code_2 Optional identifier of the second of the two atom sites that define the covalent bond. This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. pdbx_validate_rmsd_bond.PDB_model_num The model number for the given bond pdbx_validate_rmsd_bond.auth_asym_id_1 Part of the identifier of the first of the two atom sites that define the covalent bond. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_validate_rmsd_bond.auth_asym_id_2 Part of the identifier of the second of the two atom sites that define the covalent bond. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_validate_rmsd_bond.auth_atom_id_1 Part of the identifier of the first of the two atom sites that define the covalent bond. This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. pdbx_validate_rmsd_bond.auth_atom_id_2 Part of the identifier of the second of the two atom sites that define the covalent bond. This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. pdbx_validate_rmsd_bond.auth_comp_id_1 Part of the identifier of the first of the two atom sites that define the covalent bond. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_validate_rmsd_bond.auth_comp_id_2 Part of the identifier of the second of the two atom sites that define the covalent bond. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_validate_rmsd_bond.auth_seq_id_1 Part of the identifier of the first of the two atom sites that define the covalent bond. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_validate_rmsd_bond.auth_seq_id_2 Part of the identifier of the second of the two atom sites that define the covalent bond. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_validate_rmsd_bond.bond_deviation The value of the deviation from ideal for the defined covalent bond for the two atoms defined. pdbx_validate_rmsd_bond.bond_standard_deviation The uncertaintiy in target value of the bond length expressed as a standard deviation. pdbx_validate_rmsd_bond.bond_target_value The target value of the bond length pdbx_validate_rmsd_bond.bond_value The value of the bond length pdbx_validate_rmsd_bond.label_alt_id_1 An optional identifier of the first of the two atoms that define the covalent bond. This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. pdbx_validate_rmsd_bond.label_alt_id_2 An optional identifier of the second of the two atoms that define the covalent bond. This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. pdbx_validate_rmsd_bond.linker_flag A flag to indicate if the bond is between two residues pdbx_validate_rmsd_bond.id The value of attribute id in category pdbx_validate_rmsd_bond must uniquely identify each item in the PDBX_VALIDATE_RMSD_BOND list. This is an integer serial number. 0 pdbx_validate_symm_contact Data items in the PDBX_VALIDATE_SYMM_CONTACT category list the atoms within the entry that are in close contact with regard the distances expected from either covalent bonding or closest approach by van der Waals contacts. Contacts with for symmetry related contacts are considered. For those contacts not involving hydrogen a limit of 2.2 angstroms is used. For contacts involving a hydrogen atom a cutoff of 1.6 angstrom is used. Example 1 <PDBx:pdbx_validate_symm_contactCategory> <PDBx:pdbx_validate_symm_contact id="1"> <PDBx:PDB_ins_code_1 xsi:nil="true" /> <PDBx:PDB_ins_code_2 xsi:nil="true" /> <PDBx:PDB_model_num>1</PDBx:PDB_model_num> <PDBx:auth_asym_id_1 xsi:nil="true" /> <PDBx:auth_asym_id_2 xsi:nil="true" /> <PDBx:auth_atom_id_1>O</PDBx:auth_atom_id_1> <PDBx:auth_atom_id_2>O</PDBx:auth_atom_id_2> <PDBx:auth_comp_id_1>HOH</PDBx:auth_comp_id_1> <PDBx:auth_comp_id_2>HOH</PDBx:auth_comp_id_2> <PDBx:auth_seq_id_1>70</PDBx:auth_seq_id_1> <PDBx:auth_seq_id_2>70</PDBx:auth_seq_id_2> <PDBx:dist>2.05</PDBx:dist> <PDBx:label_alt_id_1 xsi:nil="true" /> <PDBx:label_alt_id_2 xsi:nil="true" /> <PDBx:site_symmetry_1>1555</PDBx:site_symmetry_1> <PDBx:site_symmetry_2>7555</PDBx:site_symmetry_2> </PDBx:pdbx_validate_symm_contact> </PDBx:pdbx_validate_symm_contactCategory> 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 1 1 1 1 pdbx_validate_symm_contactCategory This property indicates that datablock has a category holder pdbx_validate_symm_contactCategory. pdbx_validate_symm_contactCategory This property indicates that pdbx_validate_symm_contactCategory. has a category pdbx_validate_symm_contact. pdbx_validate_symm_contactItem Abstract datatype property for pdbx_validate_symm_contact items. reference_to_pdbx_validate_symm_contact cross-reference to pdbx_validate_symm_contact. referenced_by_pdbx_validate_symm_contact cross-reference from pdbx_validate_symm_contact. pdbx_validate_symm_contact.PDB_ins_code_1 Optional identifier of the first of the two atom sites that define the close contact. pdbx_validate_symm_contact.PDB_ins_code_2 Optional identifier of the second of the two atom sites that define the close contact. pdbx_validate_symm_contact.PDB_model_num The model number for the given angle pdbx_validate_symm_contact.auth_asym_id_1 Part of the identifier of the first of the two atom sites that define the close contact. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_validate_symm_contact.auth_asym_id_2 Part of the identifier of the second of the two atom sites that define the close contact. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_validate_symm_contact.auth_atom_id_1 Part of the identifier of the first of the two atom sites that define the close contact. This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. pdbx_validate_symm_contact.auth_atom_id_2 Part of the identifier of the second of the two atom sites that define the close contact. This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. pdbx_validate_symm_contact.auth_comp_id_1 Part of the identifier of the first of the two atom sites that define the close contact. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_validate_symm_contact.auth_comp_id_2 Part of the identifier of the second of the two atom sites that define the close contact. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_validate_symm_contact.auth_seq_id_1 Part of the identifier of the first of the two atom sites that define the close contact. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_validate_symm_contact.auth_seq_id_2 Part of the identifier of the second of the two atom sites that define the close contact. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_validate_symm_contact.dist The value of the close contact for the two atoms defined. pdbx_validate_symm_contact.label_alt_id_1 An optional identifier of the first of the two atoms that define the close contact. This data item is a pointer to attribute label_alt.id in category atom_site in the ATOM_SITE category. pdbx_validate_symm_contact.label_alt_id_2 An optional identifier of the second of the two atoms that define the close contact. This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. pdbx_validate_symm_contact.site_symmetry_1 The symmetry of the first of the two atoms define the close contact. Symmetry defined in ORTEP style of 555 equal to unit cell with translations +-1 from 555 as 000 pdbx_validate_symm_contact.site_symmetry_2 The symmetry of the second of the two atoms define the close contact. Symmetry defined in ORTEP style of 555 equal to unit cell with translations +-1 from 555 as 000 pdbx_validate_symm_contact.id The value of attribute id in category pdbx_validate_symm_contact must uniquely identify each item in the PDBX_VALIDATE_SYMM_CONTACT list. This is an integer serial number. 0 pdbx_validate_torsion Data items in the PDBX_VALIDATE_TORSION category list the residues with torsion angles outside the expected ramachandran regions Example 1 <PDBx:pdbx_validate_torsionCategory> <PDBx:pdbx_validate_torsion id="1"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:PDB_model_num>1</PDBx:PDB_model_num> <PDBx:auth_asym_id>A</PDBx:auth_asym_id> <PDBx:auth_comp_id>SER</PDBx:auth_comp_id> <PDBx:auth_seq_id>12</PDBx:auth_seq_id> <PDBx:phi>-64.75</PDBx:phi> <PDBx:psi>2.02</PDBx:psi> </PDBx:pdbx_validate_torsion> <PDBx:pdbx_validate_torsion id="2"> <PDBx:PDB_ins_code xsi:nil="true" /> <PDBx:PDB_model_num>1</PDBx:PDB_model_num> <PDBx:auth_asym_id>A</PDBx:auth_asym_id> <PDBx:auth_comp_id>THR</PDBx:auth_comp_id> <PDBx:auth_seq_id>22</PDBx:auth_seq_id> <PDBx:phi>-116.30</PDBx:phi> <PDBx:psi>61.44</PDBx:psi> </PDBx:pdbx_validate_torsion> </PDBx:pdbx_validate_torsionCategory> 0 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 pdbx_validate_torsionCategory This property indicates that datablock has a category holder pdbx_validate_torsionCategory. pdbx_validate_torsionCategory This property indicates that pdbx_validate_torsionCategory. has a category pdbx_validate_torsion. pdbx_validate_torsionItem Abstract datatype property for pdbx_validate_torsion items. reference_to_pdbx_validate_torsion cross-reference to pdbx_validate_torsion. referenced_by_pdbx_validate_torsion cross-reference from pdbx_validate_torsion. pdbx_validate_torsion.PDB_ins_code Optional identifier of the residue This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. pdbx_validate_torsion.PDB_model_num The model number for the given residue This data item is a pointer to attribute pdbx_PDB_model_num in category atom_site in the ATOM_SITE category. pdbx_validate_torsion.auth_asym_id Part of the identifier of the residue This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_validate_torsion.auth_comp_id Part of the identifier of the residue This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_validate_torsion.auth_seq_id Part of the identifier of the residue This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_validate_torsion.label_alt_id Optional identifier of the residue This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. pdbx_validate_torsion.phi The Phi value that for the residue that lies outside normal limits (in combination with the Psi value) with regards to the rammachandran plot pdbx_validate_torsion.psi The Psi value that for the residue that lies outside normal limits (in combination with the Phi value) with regards to the rammachandran plot pdbx_validate_torsion.id The value of attribute id in category pdbx_validate_torsion must uniquely identify each item in the PDBX_VALIDATE_TORSION list. This is an integer serial number. 0 pdbx_version Data items in the PDBX_VERSION category record details about the version of this entry. Example 1 - <PDBx:pdbx_versionCategory> <PDBx:pdbx_version entry_id="1ABC" major_version="4" minor_version="0001" revision_type="Citation"> <PDBx:details> Primary citation page numbers added.</PDBx:details> <PDBx:revision_date>2011-05-02</PDBx:revision_date> </PDBx:pdbx_version> </PDBx:pdbx_versionCategory> 0 1 1 1 1 1 1 1 pdbx_versionCategory This property indicates that datablock has a category holder pdbx_versionCategory. pdbx_versionCategory This property indicates that pdbx_versionCategory. has a category pdbx_version. pdbx_versionItem Abstract datatype property for pdbx_version items. reference_to_pdbx_version cross-reference to pdbx_version. referenced_by_pdbx_version cross-reference from pdbx_version. pdbx_version.details A text description of any special details of the current version. Includes new 3dem experimental data items pdbx_version.revision_date A date for the current version or revision. The date format is yyyy-mm-dd. 2006-07-12 pdbx_version.entry_id This data item is a pointer to attribute id in category entry in the ENTRY category. pdbx_version.major_version Major version number for this datablock. 4 pdbx_version.minor_version Minor version identifier for this datablock: The minor version is incremented for each datablock revision. 0004 Entry title Function and keywords Entry authorship Citation Polymer description Non-polymer description Source and taxonomy Experimental method Refinement description Data collection Biological assembly Geometry validation Sequence database correspondence Secondary structure Binding sites and description Atom nomenclature Atom element type assignment Atom occupancy Atom temperature factor Solvent atom position Linkage Advisory Version format compliance Flag nonstandard coordinate frame Flag residual B-value Initial release Other The content type that associated with the revision. Entry title 0 pdbx_view_category Data items in the PDBX_VIEW_CATEGORY specify the categories belonging to a category view group. An alias name for the mmCIF category may also be specified for the each category in the view. 1 1 1 1 1 pdbx_view_categoryCategory This property indicates that datablock has a category holder pdbx_view_categoryCategory. pdbx_view_categoryCategory This property indicates that pdbx_view_categoryCategory. has a category pdbx_view_category. pdbx_view_categoryItem Abstract datatype property for pdbx_view_category items. reference_to_pdbx_view_category cross-reference to pdbx_view_category. referenced_by_pdbx_view_category cross-reference from pdbx_view_category. pdbx_view_category.category_view_name An alias name for the mmCIF category in this view. pdbx_view_category.view_group_id A pointer to the view_group_id in the PDBX_VIEW_CATEGORY_GROUP category. pdbx_view_category.category_id The mmCIF category identifier. 0 pdbx_view_category_group Data items in the PDBX_VIEW_CATEGORY_GROUP identify collections of related mmCIF categories. Views provide a vehicle for presenting different logical arrangements of dictionary contents. 1 1 1 pdbx_view_category_groupCategory This property indicates that datablock has a category holder pdbx_view_category_groupCategory. pdbx_view_category_groupCategory This property indicates that pdbx_view_category_groupCategory. has a category pdbx_view_category_group. pdbx_view_category_groupItem Abstract datatype property for pdbx_view_category_group items. reference_to_pdbx_view_category_group cross-reference to pdbx_view_category_group. referenced_by_pdbx_view_category_group cross-reference from pdbx_view_category_group. pdbx_view_category_group.description A description for this collection of categories. pdbx_view_category_group.view_group_id The identifier for a collection of related mmCIF categories. 0 pdbx_view_item Data items in the PDBX_VIEW_ITEM specify the mmCIF data items belonging to a view category. An alias name for the mmCIF item may be specified for the each item in the view category. The role of the item in the view category can be designated as mandatory, optional, or hidden. 1 1 0 1 1 1 1 1 1 pdbx_view_itemCategory This property indicates that datablock has a category holder pdbx_view_itemCategory. pdbx_view_itemCategory This property indicates that pdbx_view_itemCategory. has a category pdbx_view_item. pdbx_view_itemItem Abstract datatype property for pdbx_view_item items. reference_to_pdbx_view_item cross-reference to pdbx_view_item. referenced_by_pdbx_view_item cross-reference from pdbx_view_item. pdbx_view_item.category_id A pointer to the category_id in the PDBX_VIEW_CATEGORY category. Y N A code to indicate if the view should permit alternatives to enumerated item values. Y N H A code to indicate the role of the data item in the view. pdbx_view_item.item_view_name An alias name for the mmCIF item in this view. pdbx_view_item.item_name The mmCIF item name. 0 pdbx_virtual_angle Data items in the PDBX_VIRTUAL_ANGLE category record details about the molecular virtual angles, as calculated from the contents of the ATOM, CELL, and SYMMETRY data. Example 1 - <PDBx:pdbx_virtual_angleCategory> <PDBx:pdbx_virtual_angle atom_site_id_1="1" atom_site_id_2="15" atom_site_id_3="20" model_id="1" site_symmetry_1="1_555" site_symmetry_2="1_555" site_symmetry_3="1_555"> <PDBx:value>111.6</PDBx:value> </PDBx:pdbx_virtual_angle> </PDBx:pdbx_virtual_angleCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 1 1 1 1 pdbx_virtual_angleCategory This property indicates that datablock has a category holder pdbx_virtual_angleCategory. pdbx_virtual_angleCategory This property indicates that pdbx_virtual_angleCategory. has a category pdbx_virtual_angle. pdbx_virtual_angleItem Abstract datatype property for pdbx_virtual_angle items. reference_to_pdbx_virtual_angle cross-reference to pdbx_virtual_angle. referenced_by_pdbx_virtual_angle cross-reference from pdbx_virtual_angle. pdbx_virtual_angle.atom_site_auth_asym_id_1 An optional identifier of the first of the three atom sites that define the angle specified by attribute value. in category pdbx_virtual_angle This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_virtual_angle.atom_site_auth_asym_id_2 An optional identifier of the second of the three atom sites that define the angle specified by attribute value. in category pdbx_virtual_angle This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_virtual_angle.atom_site_auth_asym_id_3 An optional identifier of the third of the three atom sites that define the angle specified by attribute value. in category pdbx_virtual_angle This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_virtual_angle.atom_site_auth_atom_id_1 An optional identifier of the first of the three atom sites that define the angle specified by attribute value. in category pdbx_virtual_angle This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. pdbx_virtual_angle.atom_site_auth_atom_id_2 An optional identifier of the second of the three atom sites that define the angle specified by attribute value. in category pdbx_virtual_angle This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. pdbx_virtual_angle.atom_site_auth_atom_id_3 An optional identifier of the third of the three atom sites that define the angle specified by attribute value. in category pdbx_virtual_angle This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. pdbx_virtual_angle.atom_site_auth_comp_id_1 An optional identifier of the first of the three atom sites that define the angle specified by attribute value. in category pdbx_virtual_angle This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_virtual_angle.atom_site_auth_comp_id_2 An optional identifier of the second of the three atom sites that define the angle specified by attribute value. in category pdbx_virtual_angle This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_virtual_angle.atom_site_auth_comp_id_3 An optional identifier of the third of the three atom sites that define the angle specified by attribute value. in category pdbx_virtual_angle This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_virtual_angle.atom_site_auth_seq_id_1 An optional identifier of the first of the three atom sites that define the angle specified by attribute value. in category pdbx_virtual_angle This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_virtual_angle.atom_site_auth_seq_id_2 An optional identifier of the second of the three atom sites that define the angle specified by attribute value. in category pdbx_virtual_angle This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_virtual_angle.atom_site_auth_seq_id_3 An optional identifier of the third of the three atom sites that define the angle specified by attribute value. in category pdbx_virtual_angle This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_virtual_angle.atom_site_label_alt_id_1 An optional identifier of the first of the three atom sites that define the angle specified by attribute value. in category pdbx_virtual_angle This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. pdbx_virtual_angle.atom_site_label_alt_id_2 An optional identifier of the second of the three atom sites that define the angle specified by attribute value. in category pdbx_virtual_angle This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. pdbx_virtual_angle.atom_site_label_alt_id_3 An optional identifier of the third of the three atom sites that define the angle specified by attribute value. in category pdbx_virtual_angle This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. pdbx_virtual_angle.atom_site_label_asym_id_1 An optional identifier of the first of the three atom sites that define the angle specified by attribute value. in category pdbx_virtual_angle This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. pdbx_virtual_angle.atom_site_label_asym_id_2 An optional identifier of the second of the three atom sites that define the angle specified by attribute value. in category pdbx_virtual_angle This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. pdbx_virtual_angle.atom_site_label_asym_id_3 An optional identifier of the third of the three atom sites that define the angle specified by attribute value. in category pdbx_virtual_angle This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. pdbx_virtual_angle.atom_site_label_atom_id_1 An optional identifier of the first of the three atom sites that define the angle specified by attribute value. in category pdbx_virtual_angle This data item is a pointer to attribute label_atom_id in category atom_site in the ATOM_SITE category. pdbx_virtual_angle.atom_site_label_atom_id_2 An optional identifier of the second of the three atom sites that define the angle specified by attribute value. in category pdbx_virtual_angle This data item is a pointer to attribute label_atom_id in category atom_site in the ATOM_SITE category. pdbx_virtual_angle.atom_site_label_atom_id_3 An optional identifier of the third of the three atom sites that define the angle specified by attribute value. in category pdbx_virtual_angle This data item is a pointer to attribute label_atom_id in category atom_site in the ATOM_SITE category. pdbx_virtual_angle.atom_site_label_comp_id_1 An optional identifier of the first of the three atom sites that define the angle specified by attribute value. in category pdbx_virtual_angle This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. pdbx_virtual_angle.atom_site_label_comp_id_2 An optional identifier of the second of the three atom sites that define the angle specified by attribute value. in category pdbx_virtual_angle This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. pdbx_virtual_angle.atom_site_label_comp_id_3 An optional identifier of the third of the three atom sites that define the angle specified by attribute value. in category pdbx_virtual_angle This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. pdbx_virtual_angle.atom_site_label_seq_id_1 An optional identifier of the first of the three atom sites that define the angle specified by attribute value. in category pdbx_virtual_angle This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. pdbx_virtual_angle.atom_site_label_seq_id_2 An optional identifier of the second of the three atom sites that define the angle specified by attribute value. in category pdbx_virtual_angle This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. pdbx_virtual_angle.atom_site_label_seq_id_3 An optional identifier of the third of the three atom sites that define the angle specified by attribute value. in category pdbx_virtual_angle This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. pdbx_virtual_angle.value Angle in degrees bounded by the three sites _pdbx_virtual_angle.atom_site_id_1, _pdbx_virtual_angle.atom_site_id_2 and attribute atom_site_id_3 in category pdbx_virtual_angle. pdbx_virtual_angle.value_esd The estimated standard deviation of attribute value in category pdbx_virtual_angle. pdbx_virtual_angle.atom_site_id_1 The identifier of the first of the three atom sites that define the angle specified by attribute value. in category pdbx_virtual_angle This data item is a pointer to attribute id in category atom_site in the ATOM_SITE category. pdbx_virtual_angle.atom_site_id_2 The identifier of the second of the three atom sites that define the angle specified by attribute value in category pdbx_virtual_angle. The second atom is taken to be the apex of the angle. This data item is a pointer to attribute id in category atom_site in the ATOM_SITE category. pdbx_virtual_angle.atom_site_id_3 The identifier of the third of the three atom sites that define the angle specified by attribute value. in category pdbx_virtual_angle This data item is a pointer to attribute id in category atom_site in the ATOM_SITE category. pdbx_virtual_angle.model_id The model number for the given angle pdbx_virtual_angle.site_symmetry_1 The symmetry code of the first of the three atom sites that define the angle specified by _pdbx_virtual_angle. 4th symmetry operation applied 4 7th symm. posn.; +a on x; -b on y 7_645 pdbx_virtual_angle.site_symmetry_2 The symmetry code of the second of the three atom sites that define the angle specified by _pdbx_virtual_angle. 4th symmetry operation applied 4 7th symm. posn.; +a on x; -b on y 7_645 pdbx_virtual_angle.site_symmetry_3 The symmetry code of the third of the three atom sites that define the angle specified by _pdbx_virtual_angle. 4th symmetry operation applied 4 7th symm. posn.; +a on x; -b on y 7_645 0 pdbx_virtual_bond Data items in the PDBX_VIRTUAL_BOND category record details about virtual bonds, as calculated from the contents of the ATOM, CELL, and SYMMETRY data. Example 1 - <PDBx:pdbx_virtual_bondCategory> <PDBx:pdbx_virtual_bond atom_site_id_1="1" atom_site_id_2="5" model_id="1" site_symmetry_1="1_555" site_symmetry_2="1_555"> <PDBx:dist>3.40</PDBx:dist> </PDBx:pdbx_virtual_bond> </PDBx:pdbx_virtual_bondCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 1 1 pdbx_virtual_bondCategory This property indicates that datablock has a category holder pdbx_virtual_bondCategory. pdbx_virtual_bondCategory This property indicates that pdbx_virtual_bondCategory. has a category pdbx_virtual_bond. pdbx_virtual_bondItem Abstract datatype property for pdbx_virtual_bond items. reference_to_pdbx_virtual_bond cross-reference to pdbx_virtual_bond. referenced_by_pdbx_virtual_bond cross-reference from pdbx_virtual_bond. pdbx_virtual_bond.atom_site_auth_asym_id_1 An optional identifier of the first of the two atom sites that define the bond specified by attribute dist. in category pdbx_virtual_bond This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_virtual_bond.atom_site_auth_asym_id_2 An optional identifier of the second of the two atom sites that define the bond specified by attribute dist. in category pdbx_virtual_bond This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_virtual_bond.atom_site_auth_atom_id_1 An optional identifier of the first of the two atom sites that define the bond specified by attribute dist. in category pdbx_virtual_bond This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. pdbx_virtual_bond.atom_site_auth_atom_id_2 An optional identifier of the second of the two atom sites that define the bond specified by attribute dist. in category pdbx_virtual_bond This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. pdbx_virtual_bond.atom_site_auth_comp_id_1 An optional identifier of the first of the two atom sites that define the bond specified by attribute dist. in category pdbx_virtual_bond This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_virtual_bond.atom_site_auth_comp_id_2 An optional identifier of the second of the two atom sites that define the bond specified by attribute dist. in category pdbx_virtual_bond This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_virtual_bond.atom_site_auth_seq_id_1 An optional identifier of the first of the two atom sites that define the bond specified by attribute dist. in category pdbx_virtual_bond This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_virtual_bond.atom_site_auth_seq_id_2 An optional identifier of the second of the two atom sites that define the bond specified by attribute dist. in category pdbx_virtual_bond This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_virtual_bond.atom_site_label_alt_id_1 An optional identifier of the first of the two atom sites that define the bond specified by attribute dist. in category pdbx_virtual_bond This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. pdbx_virtual_bond.atom_site_label_alt_id_2 An optional identifier of the second of the two atom sites that define the bond specified by attribute dist. in category pdbx_virtual_bond This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. pdbx_virtual_bond.atom_site_label_asym_id_1 An optional identifier of the first of the two atom sites that define the bond specified by attribute dist. in category pdbx_virtual_bond This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. pdbx_virtual_bond.atom_site_label_asym_id_2 An optional identifier of the second of the two atom sites that define the bond specified by attribute dist. in category pdbx_virtual_bond This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. pdbx_virtual_bond.atom_site_label_atom_id_1 An optional identifier of the first of the two atom sites that define the bond specified by attribute dist. in category pdbx_virtual_bond This data item is a pointer to attribute label_atom_id in category atom_site in the ATOM_SITE category. pdbx_virtual_bond.atom_site_label_atom_id_2 An optional identifier of the second of the two atom sites that define the bond specified by attribute dist. in category pdbx_virtual_bond This data item is a pointer to attribute label_atom_id in category atom_site in the ATOM_SITE category. pdbx_virtual_bond.atom_site_label_comp_id_1 An optional identifier of the first of the two atom sites that define the bond specified by attribute dist. in category pdbx_virtual_bond This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. pdbx_virtual_bond.atom_site_label_comp_id_2 An optional identifier of the second of the two atom sites that define the bond specified by attribute dist. in category pdbx_virtual_bond This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. pdbx_virtual_bond.atom_site_label_seq_id_1 An optional identifier of the first of the two atom sites that define the bond specified by attribute dist. in category pdbx_virtual_bond This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. pdbx_virtual_bond.atom_site_label_seq_id_2 An optional identifier of the second of the two atom sites that define the bond specified by attribute dist. in category pdbx_virtual_bond This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. pdbx_virtual_bond.dist The intramolecular bond distance in angstroms. pdbx_virtual_bond.dist_esd The estimated standard deviation of attribute dist in category pdbx_virtual_bond. pdbx_virtual_bond.atom_site_id_1 The identifier of the first of the two atom sites that define the bond specified by attribute dist. in category pdbx_virtual_bond This data item is a pointer to attribute id in category atom_site in the ATOM_SITE category. pdbx_virtual_bond.atom_site_id_2 The identifier of the second of the two atom sites that define the bond specified by attribute dist. in category pdbx_virtual_bond This data item is a pointer to attribute id in category atom_site in the ATOM_SITE category. pdbx_virtual_bond.model_id The model number for the given bond pdbx_virtual_bond.site_symmetry_1 The symmetry code of the first of the two atom sites that define the bond specified by attribute dist in category pdbx_virtual_bond. 4th symmetry operation applied 4 7th symm. posn.; +a on x; -b on y 7_645 pdbx_virtual_bond.site_symmetry_2 The symmetry code of the second of the two atom sites that define the bond specified by attribute dist in category pdbx_virtual_bond. 4th symmetry operation applied 4 7th symm. posn.; +a on x; -b on y 7_645 0 pdbx_virtual_torsion Data items in the PDBX_VIRTUAL_TORSION category record details about virtual torsion angles, as calculated from the contents of the ATOM, CELL, and SYMMETRY data. Example 1 - <PDBx:pdbx_virtual_torsionCategory> <PDBx:pdbx_virtual_torsion atom_site_id_1="1" atom_site_id_2="2" atom_site_id_3="5" atom_site_id_4="9" model_id="1" site_symmetry_1="1_555" site_symmetry_2="1_555" site_symmetry_3="1_555" site_symmetry_4="1_555"> <PDBx:value>71.8</PDBx:value> </PDBx:pdbx_virtual_torsion> </PDBx:pdbx_virtual_torsionCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 1 1 1 1 1 1 pdbx_virtual_torsionCategory This property indicates that datablock has a category holder pdbx_virtual_torsionCategory. pdbx_virtual_torsionCategory This property indicates that pdbx_virtual_torsionCategory. has a category pdbx_virtual_torsion. pdbx_virtual_torsionItem Abstract datatype property for pdbx_virtual_torsion items. reference_to_pdbx_virtual_torsion cross-reference to pdbx_virtual_torsion. referenced_by_pdbx_virtual_torsion cross-reference from pdbx_virtual_torsion. pdbx_virtual_torsion.atom_site_auth_asym_id_1 An optional identifier of the first of the four atom sites that define the torsion angle specified by attribute value. in category pdbx_virtual_torsion This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_virtual_torsion.atom_site_auth_asym_id_2 An optional identifier of the second of the four atom sites that define the torsion angle specified by attribute value. in category pdbx_virtual_torsion This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_virtual_torsion.atom_site_auth_asym_id_3 An optional identifier of the third of the four atom sites that define the torsion angle specified by attribute value. in category pdbx_virtual_torsion This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_virtual_torsion.atom_site_auth_asym_id_4 An optional identifier of the fourth of the four atom sites that define the torsion angle specified by attribute value. in category pdbx_virtual_torsion This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. pdbx_virtual_torsion.atom_site_auth_atom_id_1 An optional identifier of the first of the four atom sites that define the torsion angle specified by attribute value. in category pdbx_virtual_torsion This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. pdbx_virtual_torsion.atom_site_auth_atom_id_2 An optional identifier of the second of the four atom sites that define the torsion angle specified by attribute value. in category pdbx_virtual_torsion This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. pdbx_virtual_torsion.atom_site_auth_atom_id_3 An optional identifier of the third of the four atom sites that define the torsion angle specified by attribute value. in category pdbx_virtual_torsion This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. pdbx_virtual_torsion.atom_site_auth_atom_id_4 An optional identifier of the fourth of the four atom sites that define the torsion angle specified by attribute value. in category pdbx_virtual_torsion This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. pdbx_virtual_torsion.atom_site_auth_comp_id_1 An optional identifier of the first of the four atom sites that define the torsion angle specified by attribute value. in category pdbx_virtual_torsion This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_virtual_torsion.atom_site_auth_comp_id_2 An optional identifier of the second of the four atom sites that define the torsion angle specified by attribute value. in category pdbx_virtual_torsion This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_virtual_torsion.atom_site_auth_comp_id_3 An optional identifier of the third of the four atom sites that define the torsion angle specified by attribute value. in category pdbx_virtual_torsion This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_virtual_torsion.atom_site_auth_comp_id_4 An optional identifier of the fourth of the four atom sites that define the torsion angle specified by attribute value. in category pdbx_virtual_torsion This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. pdbx_virtual_torsion.atom_site_auth_seq_id_1 An optional identifier of the first of the four atom sites that define the torsion angle specified by attribute value. in category pdbx_virtual_torsion This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_virtual_torsion.atom_site_auth_seq_id_2 An optional identifier of the second of the four atom sites that define the torsion angle specified by attribute value. in category pdbx_virtual_torsion This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_virtual_torsion.atom_site_auth_seq_id_3 An optional identifier of the third of the four atom sites that define the torsion angle specified by attribute value. in category pdbx_virtual_torsion This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_virtual_torsion.atom_site_auth_seq_id_4 An optional identifier of the fourth of the four atom sites that define the torsion angle specified by attribute value. in category pdbx_virtual_torsion This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. pdbx_virtual_torsion.atom_site_label_alt_id_1 An optional identifier of the first of the four atom sites that define the torsion angle specified by attribute value. in category pdbx_virtual_torsion This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. pdbx_virtual_torsion.atom_site_label_alt_id_2 An optional identifier of the second of the four atom sites that define the torsion angle specified by attribute value. in category pdbx_virtual_torsion This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. pdbx_virtual_torsion.atom_site_label_alt_id_3 An optional identifier of the third of the four atom sites that define the torsion angle specified by attribute value. in category pdbx_virtual_torsion This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. pdbx_virtual_torsion.atom_site_label_alt_id_4 An optional identifier of the fourth of the four atom sites that define the torsion angle specified by attribute value. in category pdbx_virtual_torsion This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. pdbx_virtual_torsion.atom_site_label_asym_id_1 An optional identifier of the first of the four atom sites that define the torsion angle specified by attribute value. in category pdbx_virtual_torsion This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. pdbx_virtual_torsion.atom_site_label_asym_id_2 An optional identifier of the second of the four atom sites that define the torsion angle specified by attribute value. in category pdbx_virtual_torsion This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. pdbx_virtual_torsion.atom_site_label_asym_id_3 An optional identifier of the third of the four atom sites that define the torsion angle specified by attribute value. in category pdbx_virtual_torsion This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. pdbx_virtual_torsion.atom_site_label_asym_id_4 An optional identifier of the fourth of the four atom sites that define the torsion angle specified by attribute value. in category pdbx_virtual_torsion This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. pdbx_virtual_torsion.atom_site_label_atom_id_1 An optional identifier of the first of the four atom sites that define the torsion angle specified by attribute value. in category pdbx_virtual_torsion This data item is a pointer to attribute label_atom_id in category atom_site in the ATOM_SITE category. pdbx_virtual_torsion.atom_site_label_atom_id_2 An optional identifier of the second of the four atom sites that define the torsion angle specified by attribute value. in category pdbx_virtual_torsion This data item is a pointer to attribute label_atom_id in category atom_site in the ATOM_SITE category. pdbx_virtual_torsion.atom_site_label_atom_id_3 An optional identifier of the third of the four atom sites that define the torsion angle specified by attribute value. in category pdbx_virtual_torsion This data item is a pointer to attribute label_atom_id in category atom_site in the ATOM_SITE category. pdbx_virtual_torsion.atom_site_label_atom_id_4 An optional identifier of the fourth of the four atom sites that define the torsion angle specified by attribute value. in category pdbx_virtual_torsion This data item is a pointer to attribute label_atom_id in category atom_site in the ATOM_SITE category. pdbx_virtual_torsion.atom_site_label_comp_id_1 An optional identifier of the first of the four atom sites that define the torsion angle specified by attribute value. in category pdbx_virtual_torsion This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. pdbx_virtual_torsion.atom_site_label_comp_id_2 An optional identifier of the second of the four atom sites that define the torsion angle specified by attribute value. in category pdbx_virtual_torsion This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. pdbx_virtual_torsion.atom_site_label_comp_id_3 An optional identifier of the third of the four atom sites that define the torsion angle specified by attribute value. in category pdbx_virtual_torsion This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. pdbx_virtual_torsion.atom_site_label_comp_id_4 An optional identifier of the fourth of the four atom sites that define the torsion angle specified by attribute value. in category pdbx_virtual_torsion This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. pdbx_virtual_torsion.atom_site_label_seq_id_1 An optional identifier of the first of the four atom sites that define the torsion angle specified by attribute value. in category pdbx_virtual_torsion This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. pdbx_virtual_torsion.atom_site_label_seq_id_2 An optional identifier of the second of the four atom sites that define the torsion angle specified by attribute value. in category pdbx_virtual_torsion This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. pdbx_virtual_torsion.atom_site_label_seq_id_3 An optional identifier of the third of the four atom sites that define the torsion angle specified by attribute value. in category pdbx_virtual_torsion This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. pdbx_virtual_torsion.atom_site_label_seq_id_4 An optional identifier of the fourth of the four atom sites that define the torsion angle specified by attribute value. in category pdbx_virtual_torsion This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. pdbx_virtual_torsion.value The value of the torsion angle in degrees. pdbx_virtual_torsion.value_esd The estimated standard deviation of attribute value in category pdbx_virtual_torsion. pdbx_virtual_torsion.atom_site_id_1 The identifier of the first of the four atom sites that define the torsion angle specified by attribute value. in category pdbx_virtual_torsion This data item is a pointer to attribute id in category atom_site in the ATOM_SITE category. pdbx_virtual_torsion.atom_site_id_2 The identifier of the second of the four atom sites that define the torsion angle specified by attribute value. in category pdbx_virtual_torsion This data item is a pointer to attribute id in category atom_site in the ATOM_SITE category. pdbx_virtual_torsion.atom_site_id_3 The identifier of the third of the four atom sites that define the torsion angle specified by attribute value. in category pdbx_virtual_torsion This data item is a pointer to attribute id in category atom_site in the ATOM_SITE category. pdbx_virtual_torsion.atom_site_id_4 The identifier of the fourth of the four atom sites that define the torsion angle specified by attribute value. in category pdbx_virtual_torsion This data item is a pointer to attribute id in category atom_site in the ATOM_SITE category. pdbx_virtual_torsion.model_id The model number for the given angle pdbx_virtual_torsion.site_symmetry_1 The symmetry code of the first of the four atom sites that define the torsion angle specified by attribute value in category pdbx_virtual_torsion. 4th symmetry operation applied 4 7th symm. posn.; +a on x; -b on y 7_645 pdbx_virtual_torsion.site_symmetry_2 The symmetry code of the second of the four atom sites that define the torsion angle specified by attribute value in category pdbx_virtual_torsion. 4th symmetry operation applied 4 7th symm. posn.; +a on x; -b on y 7_645 pdbx_virtual_torsion.site_symmetry_3 The symmetry code of the third of the four atom sites that define the torsion angle specified by attribute value in category pdbx_virtual_torsion. 4th symmetry operation applied 4 7th symm. posn.; +a on x; -b on y 7_645 pdbx_virtual_torsion.site_symmetry_4 The symmetry code of the fourth of the four atom sites that define the torsion angle specified by attribute value in category pdbx_virtual_torsion. 4th symmetry operation applied 4 7th symm. posn.; +a on x; -b on y 7_645 0 pdbx_xplor_file Parameter and topology files used in X-PLOR/CNS refinement. <PDBx:pdbx_xplor_fileCategory> <PDBx:pdbx_xplor_file pdbx_refine_id="x-ray" serial_no="1"> <PDBx:param_file>parm_hol.dat</PDBx:param_file> <PDBx:topol_file>topol_hol.dat</PDBx:topol_file> </PDBx:pdbx_xplor_file> </PDBx:pdbx_xplor_fileCategory> 0 1 0 1 1 1 pdbx_xplor_fileCategory This property indicates that datablock has a category holder pdbx_xplor_fileCategory. pdbx_xplor_fileCategory This property indicates that pdbx_xplor_fileCategory. has a category pdbx_xplor_file. pdbx_xplor_fileItem Abstract datatype property for pdbx_xplor_file items. reference_to_pdbx_xplor_file cross-reference to pdbx_xplor_file. referenced_by_pdbx_xplor_file cross-reference from pdbx_xplor_file. pdbx_xplor_file.param_file Parameter file name in X-PLOR/CNS refinement. PARAM_NDBX_HIGH.DNA pdbx_xplor_file.topol_file Topology file name in X-PLOR/CNS refinement. TOP_NDBX.DNA pdbx_xplor_file.pdbx_refine_id This data item uniquely identifies a refinement within an entry. attribute pdbx_refine_id in category pdbx_xplor_file can be used to distinguish the results of joint refinements. pdbx_xplor_file.serial_no Serial number. 0 phasing Data items in the PHASING category record details about the phasing of the structure, listing the various methods used in the phasing process. Details about the application of each method are listed in the appropriate subcategories. Example 1 - hypothetical example. <PDBx:phasingCategory> <PDBx:phasing method="mir"></PDBx:phasing> <PDBx:phasing method="averaging"></PDBx:phasing> </PDBx:phasingCategory> 1 phasingCategory This property indicates that datablock has a category holder phasingCategory. phasingCategory This property indicates that phasingCategory. has a category phasing. phasingItem Abstract datatype property for phasing items. reference_to_phasing cross-reference to phasing. referenced_by_phasing cross-reference from phasing. phasing.method A listing of the method or methods used to phase this structure. phasing by ab initio methods abinitio phase improvement by averaging over multiple images of the structure averaging phasing by direct methods dm phasing by iterative single-wavelength anomalous scattering isas phasing by iterative single-wavelength isomorphous replacement isir phasing beginning with phases calculated from an isomorphous structure isomorphous phasing by multiple-wavelength anomalous dispersion mad phasing by multiple isomorphous replacement mir phasing by multiple isomorphous replacement with anomalous scattering miras phasing by molecular replacement mr phasing by single isomorphous replacement sir phasing by single isomorphous replacement with anomalous scattering siras 0 phasing_MAD Data items in the PHASING_MAD category record details about the phasing of the structure where methods involving multiple-wavelength anomalous-dispersion techniques are involved. Example 1 - based on a paper by Shapiro et al. [Nature (London) (1995), 374, 327-337]. <PDBx:phasing_MADCategory> <PDBx:phasing_MAD entry_id="NCAD"></PDBx:phasing_MAD> </PDBx:phasing_MADCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 phasing_MADCategory This property indicates that datablock has a category holder phasing_MADCategory. phasing_MADCategory This property indicates that phasing_MADCategory. has a category phasing_MAD. phasing_MADItem Abstract datatype property for phasing_MAD items. reference_to_phasing_MAD cross-reference to phasing_MAD. referenced_by_phasing_MAD cross-reference from phasing_MAD. phasing_MAD.details A description of special aspects of the MAD phasing. phasing_MAD.method A description of the MAD phasing method used to phase this structure. Note that this is not the computer program used, which is described in the SOFTWARE category, but rather the method itself. This data item should be used to describe significant methodological options used within the MAD phasing program. phasing_MAD.pdbx_R_cullis attribute pdbx_R_cullis in category phasing_MAD records R_cullis for MAD phasing. phasing_MAD.pdbx_R_cullis_acentric attribute pdbx_R_cullis_acentric in category phasing_MAD records R_cullis using acentric data for MAD phasing. phasing_MAD.pdbx_R_cullis_centric attribute pdbx_R_cullis_centric in category phasing_MAD records R_cullis using centric data for MAD phasing. phasing_MAD.pdbx_R_kraut attribute pdbx_R_kraut in category phasing_MAD records R_kraut for MAD phasing. phasing_MAD.pdbx_R_kraut_acentric attribute pdbx_R_kraut_acentric in category phasing_MAD records R_kraut using acentric data for MAD phasing. phasing_MAD.pdbx_R_kraut_centric attribute pdbx_R_kraut_centric in category phasing_MAD records R_kraut using centric data for MAD phasing. phasing_MAD.pdbx_anom_scat_method attribute pdbx_anom_scat_method in category phasing_MAD records the method used to locate anomalous scatterers for MAD phasing. phasing_MAD.pdbx_d_res_high attribute pdbx_d_res_high in category phasing_MAD records the highest resolution for MAD phasing. phasing_MAD.pdbx_d_res_low attribute pdbx_d_res_low in category phasing_MAD records the lowest resolution for MAD phasing. phasing_MAD.pdbx_fom attribute pdbx_fom in category phasing_MAD records the figure of merit for MAD phasing. phasing_MAD.pdbx_fom_acentric attribute pdbx_fom_acentric in category phasing_MAD records the figure of merit using acentric data for MAD phasing. phasing_MAD.pdbx_fom_centric attribute pdbx_fom_centric in category phasing_MAD records the figure of merit using centric data for MAD phasing. phasing_MAD.pdbx_loc attribute pdbx_loc in category phasing_MAD records lack of closure for MAD phasing. phasing_MAD.pdbx_loc_acentric attribute pdbx_loc_acentric in category phasing_MAD records lack of closure using acentric data for MAD phasing. phasing_MAD.pdbx_loc_centric attribute pdbx_loc_centric in category phasing_MAD records lack of closure using centric data for MAD phasing. phasing_MAD.pdbx_number_data_sets attribute pdbx_loc in category phasing_MAD records the number of data sets used for MAD phasing. phasing_MAD.pdbx_power attribute pdbx_power in category phasing_MAD records phasing power for MAD phasing. phasing_MAD.pdbx_power_acentric attribute pdbx_power_acentric in category phasing_MAD records phasing power using acentric data for MAD phasing. phasing_MAD.pdbx_power_centric attribute pdbx_power_centric in category phasing_MAD records phasing power using centric data for MAD phasing. phasing_MAD.pdbx_reflns attribute pdbx_reflns in category phasing_MAD records the number of reflections used for MAD phasing. phasing_MAD.pdbx_reflns_acentric attribute pdbx_reflns_acentric in category phasing_MAD records the number of acentric reflections for MAD phasing. phasing_MAD.pdbx_reflns_centric attribute pdbx_reflns_centric in category phasing_MAD records the number of centric reflections for MAD phasing. phasing_MAD.entry_id This data item is a pointer to attribute id in category entry in the ENTRY category. 0 phasing_MAD_clust Data items in the PHASING_MAD_CLUST category record details about a cluster of experiments that contributed to the generation of a set of phases. Example 1 - based on a paper by Shapiro et al. [Nature (London) (1995), 374, 327-337]. <PDBx:phasing_MAD_clustCategory> <PDBx:phasing_MAD_clust expt_id="1" id="4 wavelength"> <PDBx:number_set>4</PDBx:number_set> </PDBx:phasing_MAD_clust> <PDBx:phasing_MAD_clust expt_id="1" id="5 wavelength"> <PDBx:number_set>5</PDBx:number_set> </PDBx:phasing_MAD_clust> <PDBx:phasing_MAD_clust expt_id="2" id="5 wavelength"> <PDBx:number_set>5</PDBx:number_set> </PDBx:phasing_MAD_clust> </PDBx:phasing_MAD_clustCategory> 0 1 1 1 phasing_MAD_clustCategory This property indicates that datablock has a category holder phasing_MAD_clustCategory. phasing_MAD_clustCategory This property indicates that phasing_MAD_clustCategory. has a category phasing_MAD_clust. phasing_MAD_clustItem Abstract datatype property for phasing_MAD_clust items. reference_to_phasing_MAD_clust cross-reference to phasing_MAD_clust. referenced_by_phasing_MAD_clust cross-reference from phasing_MAD_clust. phasing_MAD_clust.number_set The number of data sets in this cluster of data sets. phasing_MAD_clust.expt_id This data item is a pointer to attribute id in category phasing_MAD_expt in the PHASING_MAD_EXPT category. phasing_MAD_clust.id The value of attribute id in category phasing_MAD_clust must, together with attribute expt_id in category phasing_MAD_clust, uniquely identify a record in the PHASING_MAD_CLUST list. Note that this item need not be a number; it can be any unique identifier. 0 phasing_MAD_expt Data items in the PHASING_MAD_EXPT category record details about a MAD phasing experiment, such as the number of experiments that were clustered together to produce a set of phases or the statistics for those phases. Example 1 - based on a paper by Shapiro et al. [Nature (London) (1995), 374, 327-337]. <PDBx:phasing_MAD_exptCategory> <PDBx:phasing_MAD_expt id="1"> <PDBx:R_normal_all>0.063</PDBx:R_normal_all> <PDBx:R_normal_anom_scat>0.451</PDBx:R_normal_anom_scat> <PDBx:delta_delta_phi>58.5</PDBx:delta_delta_phi> <PDBx:delta_phi_sigma>20.3</PDBx:delta_phi_sigma> <PDBx:mean_fom>0.88</PDBx:mean_fom> <PDBx:number_clust>2</PDBx:number_clust> </PDBx:phasing_MAD_expt> <PDBx:phasing_MAD_expt id="2"> <PDBx:R_normal_all>0.051</PDBx:R_normal_all> <PDBx:R_normal_anom_scat>0.419</PDBx:R_normal_anom_scat> <PDBx:delta_delta_phi>36.8</PDBx:delta_delta_phi> <PDBx:delta_phi_sigma>18.2</PDBx:delta_phi_sigma> <PDBx:mean_fom>0.93</PDBx:mean_fom> <PDBx:number_clust>1</PDBx:number_clust> </PDBx:phasing_MAD_expt> </PDBx:phasing_MAD_exptCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 phasing_MAD_exptCategory This property indicates that datablock has a category holder phasing_MAD_exptCategory. phasing_MAD_exptCategory This property indicates that phasing_MAD_exptCategory. has a category phasing_MAD_expt. phasing_MAD_exptItem Abstract datatype property for phasing_MAD_expt items. reference_to_phasing_MAD_expt cross-reference to phasing_MAD_expt. referenced_by_phasing_MAD_expt cross-reference from phasing_MAD_expt. phasing_MAD_expt.R_normal_all Definition... phasing_MAD_expt.R_normal_anom_scat Definition... phasing_MAD_expt.delta_delta_phi The difference between two independent determinations of attribute delta_phi in category phasing_MAD_expt. phasing_MAD_expt.delta_phi The phase difference between F~t~(h), the structure factor due to normal scattering from all atoms, and F~a~(h), the structure factor due to normal scattering from only the anomalous scatterers. phasing_MAD_expt.delta_phi_sigma The standard uncertainty (estimated standard deviation) of attribute delta_phi in category phasing_MAD_expt. phasing_MAD_expt.mean_fom The mean figure of merit. phasing_MAD_expt.number_clust The number of clusters of data sets in this phasing experiment. phasing_MAD_expt.id The value of attribute id in category phasing_MAD_expt must uniquely identify each record in the PHASING_MAD_EXPT list. 0 phasing_MAD_ratio Data items in the PHASING_MAD_RATIO category record the ratios of phasing statistics between pairs of data sets in a MAD phasing experiment, in given shells of resolution. Example 1 - based on a paper by Shapiro et al. [Nature (London) (1995), 374, 327-337]. <PDBx:phasing_MAD_ratioCategory> <PDBx:phasing_MAD_ratio clust_id="4 wavelength" expt_id="1" wavelength_1="1.4013" wavelength_2="1.4013"> <PDBx:d_res_high>4.00</PDBx:d_res_high> <PDBx:d_res_low>20.00</PDBx:d_res_low> <PDBx:ratio_one_wl>0.084</PDBx:ratio_one_wl> <PDBx:ratio_one_wl_centric>0.076</PDBx:ratio_one_wl_centric> <PDBx:ratio_two_wl xsi:nil="true" /> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="4 wavelength" expt_id="1" wavelength_1="1.4013" wavelength_2="1.3857"> <PDBx:d_res_high>4.00</PDBx:d_res_high> <PDBx:d_res_low>20.00</PDBx:d_res_low> <PDBx:ratio_one_wl xsi:nil="true" /> <PDBx:ratio_one_wl_centric xsi:nil="true" /> <PDBx:ratio_two_wl>0.067</PDBx:ratio_two_wl> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="4 wavelength" expt_id="1" wavelength_1="1.4013" wavelength_2="1.3852"> <PDBx:d_res_high>4.00</PDBx:d_res_high> <PDBx:d_res_low>20.00</PDBx:d_res_low> <PDBx:ratio_one_wl xsi:nil="true" /> <PDBx:ratio_one_wl_centric xsi:nil="true" /> <PDBx:ratio_two_wl>0.051</PDBx:ratio_two_wl> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="4 wavelength" expt_id="1" wavelength_1="1.4013" wavelength_2="1.3847"> <PDBx:d_res_high>4.00</PDBx:d_res_high> <PDBx:d_res_low>20.00</PDBx:d_res_low> <PDBx:ratio_one_wl xsi:nil="true" /> <PDBx:ratio_one_wl_centric xsi:nil="true" /> <PDBx:ratio_two_wl>0.044</PDBx:ratio_two_wl> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="4 wavelength" expt_id="1" wavelength_1="1.3857" wavelength_2="1.3857"> <PDBx:d_res_high>4.00</PDBx:d_res_high> <PDBx:d_res_low>20.00</PDBx:d_res_low> <PDBx:ratio_one_wl>0.110</PDBx:ratio_one_wl> <PDBx:ratio_one_wl_centric>0.049</PDBx:ratio_one_wl_centric> <PDBx:ratio_two_wl xsi:nil="true" /> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="4 wavelength" expt_id="1" wavelength_1="1.3857" wavelength_2="1.3852"> <PDBx:d_res_high>4.00</PDBx:d_res_high> <PDBx:d_res_low>20.00</PDBx:d_res_low> <PDBx:ratio_one_wl xsi:nil="true" /> <PDBx:ratio_one_wl_centric xsi:nil="true" /> <PDBx:ratio_two_wl>0.049</PDBx:ratio_two_wl> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="4 wavelength" expt_id="1" wavelength_1="1.3857" wavelength_2="1.3847"> <PDBx:d_res_high>4.00</PDBx:d_res_high> <PDBx:d_res_low>20.00</PDBx:d_res_low> <PDBx:ratio_one_wl xsi:nil="true" /> <PDBx:ratio_one_wl_centric xsi:nil="true" /> <PDBx:ratio_two_wl>0.067</PDBx:ratio_two_wl> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="4 wavelength" expt_id="1" wavelength_1="1.3852" wavelength_2="1.3852"> <PDBx:d_res_high>4.00</PDBx:d_res_high> <PDBx:d_res_low>20.00</PDBx:d_res_low> <PDBx:ratio_one_wl>0.149</PDBx:ratio_one_wl> <PDBx:ratio_one_wl_centric>0.072</PDBx:ratio_one_wl_centric> <PDBx:ratio_two_wl xsi:nil="true" /> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="4 wavelength" expt_id="1" wavelength_1="1.3852" wavelength_2="1.3847"> <PDBx:d_res_high>4.00</PDBx:d_res_high> <PDBx:d_res_low>20.00</PDBx:d_res_low> <PDBx:ratio_one_wl xsi:nil="true" /> <PDBx:ratio_one_wl_centric xsi:nil="true" /> <PDBx:ratio_two_wl>0.039</PDBx:ratio_two_wl> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="4 wavelength" expt_id="1" wavelength_1="1.3847" wavelength_2="1.3847"> <PDBx:d_res_high>4.00</PDBx:d_res_high> <PDBx:d_res_low>20.00</PDBx:d_res_low> <PDBx:ratio_one_wl>0.102</PDBx:ratio_one_wl> <PDBx:ratio_one_wl_centric>0.071</PDBx:ratio_one_wl_centric> <PDBx:ratio_two_wl xsi:nil="true" /> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="4 wavelength" expt_id="1" wavelength_1="1.4013" wavelength_2="1.4013"> <PDBx:d_res_high>3.00</PDBx:d_res_high> <PDBx:d_res_low>4.00</PDBx:d_res_low> <PDBx:ratio_one_wl>0.114</PDBx:ratio_one_wl> <PDBx:ratio_one_wl_centric>0.111</PDBx:ratio_one_wl_centric> <PDBx:ratio_two_wl xsi:nil="true" /> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="4 wavelength" expt_id="1" wavelength_1="1.4013" wavelength_2="1.3857"> <PDBx:d_res_high>3.00</PDBx:d_res_high> <PDBx:d_res_low>4.00</PDBx:d_res_low> <PDBx:ratio_one_wl xsi:nil="true" /> <PDBx:ratio_one_wl_centric xsi:nil="true" /> <PDBx:ratio_two_wl>0.089</PDBx:ratio_two_wl> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="4 wavelength" expt_id="1" wavelength_1="1.4013" wavelength_2="1.3852"> <PDBx:d_res_high>3.00</PDBx:d_res_high> <PDBx:d_res_low>4.00</PDBx:d_res_low> <PDBx:ratio_one_wl xsi:nil="true" /> <PDBx:ratio_one_wl_centric xsi:nil="true" /> <PDBx:ratio_two_wl>0.086</PDBx:ratio_two_wl> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="4 wavelength" expt_id="1" wavelength_1="1.4013" wavelength_2="1.3847"> <PDBx:d_res_high>3.00</PDBx:d_res_high> <PDBx:d_res_low>4.00</PDBx:d_res_low> <PDBx:ratio_one_wl xsi:nil="true" /> <PDBx:ratio_one_wl_centric xsi:nil="true" /> <PDBx:ratio_two_wl>0.077</PDBx:ratio_two_wl> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="4 wavelength" expt_id="1" wavelength_1="1.3857" wavelength_2="1.3857"> <PDBx:d_res_high>3.00</PDBx:d_res_high> <PDBx:d_res_low>4.00</PDBx:d_res_low> <PDBx:ratio_one_wl>0.140</PDBx:ratio_one_wl> <PDBx:ratio_one_wl_centric>0.127</PDBx:ratio_one_wl_centric> <PDBx:ratio_two_wl xsi:nil="true" /> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="4 wavelength" expt_id="1" wavelength_1="1.3857" wavelength_2="1.3852"> <PDBx:d_res_high>3.00</PDBx:d_res_high> <PDBx:d_res_low>4.00</PDBx:d_res_low> <PDBx:ratio_one_wl xsi:nil="true" /> <PDBx:ratio_one_wl_centric xsi:nil="true" /> <PDBx:ratio_two_wl>0.085</PDBx:ratio_two_wl> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="4 wavelength" expt_id="1" wavelength_1="1.3857" wavelength_2="1.3847"> <PDBx:d_res_high>3.00</PDBx:d_res_high> <PDBx:d_res_low>4.00</PDBx:d_res_low> <PDBx:ratio_one_wl xsi:nil="true" /> <PDBx:ratio_one_wl_centric xsi:nil="true" /> <PDBx:ratio_two_wl>0.089</PDBx:ratio_two_wl> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="4 wavelength" expt_id="1" wavelength_1="1.3852" wavelength_2="1.3852"> <PDBx:d_res_high>3.00</PDBx:d_res_high> <PDBx:d_res_low>4.00</PDBx:d_res_low> <PDBx:ratio_one_wl>0.155</PDBx:ratio_one_wl> <PDBx:ratio_one_wl_centric>0.119</PDBx:ratio_one_wl_centric> <PDBx:ratio_two_wl xsi:nil="true" /> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="4 wavelength" expt_id="1" wavelength_1="1.3852" wavelength_2="1.3847"> <PDBx:d_res_high>3.00</PDBx:d_res_high> <PDBx:d_res_low>4.00</PDBx:d_res_low> <PDBx:ratio_one_wl xsi:nil="true" /> <PDBx:ratio_one_wl_centric xsi:nil="true" /> <PDBx:ratio_two_wl>0.082</PDBx:ratio_two_wl> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="4 wavelength" expt_id="1" wavelength_1="1.3847" wavelength_2="1.3847"> <PDBx:d_res_high>3.00</PDBx:d_res_high> <PDBx:d_res_low>4.00</PDBx:d_res_low> <PDBx:ratio_one_wl>0.124</PDBx:ratio_one_wl> <PDBx:ratio_one_wl_centric>0.120</PDBx:ratio_one_wl_centric> <PDBx:ratio_two_wl xsi:nil="true" /> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3857" wavelength_2="1.3857"> <PDBx:d_res_high>4.00</PDBx:d_res_high> <PDBx:d_res_low>20.00</PDBx:d_res_low> <PDBx:ratio_one_wl>0.075</PDBx:ratio_one_wl> <PDBx:ratio_one_wl_centric>0.027</PDBx:ratio_one_wl_centric> <PDBx:ratio_two_wl xsi:nil="true" /> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3857" wavelength_2="1.3852"> <PDBx:d_res_high>4.00</PDBx:d_res_high> <PDBx:d_res_low>20.00</PDBx:d_res_low> <PDBx:ratio_one_wl xsi:nil="true" /> <PDBx:ratio_one_wl_centric xsi:nil="true" /> <PDBx:ratio_two_wl>0.041</PDBx:ratio_two_wl> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3857" wavelength_2="1.3847"> <PDBx:d_res_high>4.00</PDBx:d_res_high> <PDBx:d_res_low>20.00</PDBx:d_res_low> <PDBx:ratio_one_wl xsi:nil="true" /> <PDBx:ratio_one_wl_centric xsi:nil="true" /> <PDBx:ratio_two_wl>0.060</PDBx:ratio_two_wl> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3857" wavelength_2="1.3784"> <PDBx:d_res_high>4.00</PDBx:d_res_high> <PDBx:d_res_low>20.00</PDBx:d_res_low> <PDBx:ratio_one_wl xsi:nil="true" /> <PDBx:ratio_one_wl_centric xsi:nil="true" /> <PDBx:ratio_two_wl>0.057</PDBx:ratio_two_wl> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3857" wavelength_2="1.2862"> <PDBx:d_res_high>4.00</PDBx:d_res_high> <PDBx:d_res_low>20.00</PDBx:d_res_low> <PDBx:ratio_one_wl xsi:nil="true" /> <PDBx:ratio_one_wl_centric xsi:nil="true" /> <PDBx:ratio_two_wl>0.072</PDBx:ratio_two_wl> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3852" wavelength_2="1.3852"> <PDBx:d_res_high>4.00</PDBx:d_res_high> <PDBx:d_res_low>20.00</PDBx:d_res_low> <PDBx:ratio_one_wl>0.105</PDBx:ratio_one_wl> <PDBx:ratio_one_wl_centric>0.032</PDBx:ratio_one_wl_centric> <PDBx:ratio_two_wl xsi:nil="true" /> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3852" wavelength_2="1.3847"> <PDBx:d_res_high>4.00</PDBx:d_res_high> <PDBx:d_res_low>20.00</PDBx:d_res_low> <PDBx:ratio_one_wl xsi:nil="true" /> <PDBx:ratio_one_wl_centric xsi:nil="true" /> <PDBx:ratio_two_wl>0.036</PDBx:ratio_two_wl> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3852" wavelength_2="1.3784"> <PDBx:d_res_high>4.00</PDBx:d_res_high> <PDBx:d_res_low>20.00</PDBx:d_res_low> <PDBx:ratio_one_wl xsi:nil="true" /> <PDBx:ratio_one_wl_centric xsi:nil="true" /> <PDBx:ratio_two_wl>0.044</PDBx:ratio_two_wl> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3852" wavelength_2="1.2862"> <PDBx:d_res_high>4.00</PDBx:d_res_high> <PDBx:d_res_low>20.00</PDBx:d_res_low> <PDBx:ratio_one_wl xsi:nil="true" /> <PDBx:ratio_one_wl_centric xsi:nil="true" /> <PDBx:ratio_two_wl>0.065</PDBx:ratio_two_wl> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3847" wavelength_2="1.3847"> <PDBx:d_res_high>4.00</PDBx:d_res_high> <PDBx:d_res_low>20.00</PDBx:d_res_low> <PDBx:ratio_one_wl>0.072</PDBx:ratio_one_wl> <PDBx:ratio_one_wl_centric>0.031</PDBx:ratio_one_wl_centric> <PDBx:ratio_two_wl xsi:nil="true" /> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3847" wavelength_2="1.3784"> <PDBx:d_res_high>4.00</PDBx:d_res_high> <PDBx:d_res_low>20.00</PDBx:d_res_low> <PDBx:ratio_one_wl xsi:nil="true" /> <PDBx:ratio_one_wl_centric xsi:nil="true" /> <PDBx:ratio_two_wl>0.040</PDBx:ratio_two_wl> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3847" wavelength_2="1.2862"> <PDBx:d_res_high>4.00</PDBx:d_res_high> <PDBx:d_res_low>20.00</PDBx:d_res_low> <PDBx:ratio_one_wl xsi:nil="true" /> <PDBx:ratio_one_wl_centric xsi:nil="true" /> <PDBx:ratio_two_wl>0.059</PDBx:ratio_two_wl> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3784" wavelength_2="1.3784"> <PDBx:d_res_high>4.00</PDBx:d_res_high> <PDBx:d_res_low>20.00</PDBx:d_res_low> <PDBx:ratio_one_wl>0.059</PDBx:ratio_one_wl> <PDBx:ratio_one_wl_centric>0.032</PDBx:ratio_one_wl_centric> <PDBx:ratio_two_wl xsi:nil="true" /> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3784" wavelength_2="1.2862"> <PDBx:d_res_high>4.00</PDBx:d_res_high> <PDBx:d_res_low>20.00</PDBx:d_res_low> <PDBx:ratio_one_wl xsi:nil="true" /> <PDBx:ratio_one_wl_centric xsi:nil="true" /> <PDBx:ratio_two_wl>0.059</PDBx:ratio_two_wl> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.2862" wavelength_2="1.3847"> <PDBx:d_res_high>4.00</PDBx:d_res_high> <PDBx:d_res_low>20.00</PDBx:d_res_low> <PDBx:ratio_one_wl>0.058</PDBx:ratio_one_wl> <PDBx:ratio_one_wl_centric>0.028</PDBx:ratio_one_wl_centric> <PDBx:ratio_two_wl xsi:nil="true" /> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3857" wavelength_2="1.3857"> <PDBx:d_res_high>3.00</PDBx:d_res_high> <PDBx:d_res_low>4.00</PDBx:d_res_low> <PDBx:ratio_one_wl>0.078</PDBx:ratio_one_wl> <PDBx:ratio_one_wl_centric>0.075</PDBx:ratio_one_wl_centric> <PDBx:ratio_two_wl xsi:nil="true" /> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3857" wavelength_2="1.3852"> <PDBx:d_res_high>3.00</PDBx:d_res_high> <PDBx:d_res_low>4.00</PDBx:d_res_low> <PDBx:ratio_one_wl xsi:nil="true" /> <PDBx:ratio_one_wl_centric xsi:nil="true" /> <PDBx:ratio_two_wl>0.059</PDBx:ratio_two_wl> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3857" wavelength_2="1.3847"> <PDBx:d_res_high>3.00</PDBx:d_res_high> <PDBx:d_res_low>4.00</PDBx:d_res_low> <PDBx:ratio_one_wl xsi:nil="true" /> <PDBx:ratio_one_wl_centric xsi:nil="true" /> <PDBx:ratio_two_wl>0.067</PDBx:ratio_two_wl> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3857" wavelength_2="1.3784"> <PDBx:d_res_high>3.00</PDBx:d_res_high> <PDBx:d_res_low>4.00</PDBx:d_res_low> <PDBx:ratio_one_wl xsi:nil="true" /> <PDBx:ratio_one_wl_centric xsi:nil="true" /> <PDBx:ratio_two_wl>0.084</PDBx:ratio_two_wl> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3857" wavelength_2="1.2862"> <PDBx:d_res_high>3.00</PDBx:d_res_high> <PDBx:d_res_low>4.00</PDBx:d_res_low> <PDBx:ratio_one_wl xsi:nil="true" /> <PDBx:ratio_one_wl_centric xsi:nil="true" /> <PDBx:ratio_two_wl>0.073</PDBx:ratio_two_wl> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3852" wavelength_2="1.3852"> <PDBx:d_res_high>3.00</PDBx:d_res_high> <PDBx:d_res_low>4.00</PDBx:d_res_low> <PDBx:ratio_one_wl>0.101</PDBx:ratio_one_wl> <PDBx:ratio_one_wl_centric>0.088</PDBx:ratio_one_wl_centric> <PDBx:ratio_two_wl xsi:nil="true" /> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3852" wavelength_2="1.3847"> <PDBx:d_res_high>3.00</PDBx:d_res_high> <PDBx:d_res_low>4.00</PDBx:d_res_low> <PDBx:ratio_one_wl xsi:nil="true" /> <PDBx:ratio_one_wl_centric xsi:nil="true" /> <PDBx:ratio_two_wl>0.066</PDBx:ratio_two_wl> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3852" wavelength_2="1.3784"> <PDBx:d_res_high>3.00</PDBx:d_res_high> <PDBx:d_res_low>4.00</PDBx:d_res_low> <PDBx:ratio_one_wl xsi:nil="true" /> <PDBx:ratio_one_wl_centric xsi:nil="true" /> <PDBx:ratio_two_wl>0.082</PDBx:ratio_two_wl> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3852" wavelength_2="1.2862"> <PDBx:d_res_high>3.00</PDBx:d_res_high> <PDBx:d_res_low>4.00</PDBx:d_res_low> <PDBx:ratio_one_wl xsi:nil="true" /> <PDBx:ratio_one_wl_centric xsi:nil="true" /> <PDBx:ratio_two_wl>0.085</PDBx:ratio_two_wl> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3847" wavelength_2="1.3847"> <PDBx:d_res_high>3.00</PDBx:d_res_high> <PDBx:d_res_low>4.00</PDBx:d_res_low> <PDBx:ratio_one_wl>0.097</PDBx:ratio_one_wl> <PDBx:ratio_one_wl_centric>0.074</PDBx:ratio_one_wl_centric> <PDBx:ratio_two_wl xsi:nil="true" /> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3847" wavelength_2="1.3784"> <PDBx:d_res_high>3.00</PDBx:d_res_high> <PDBx:d_res_low>4.00</PDBx:d_res_low> <PDBx:ratio_one_wl xsi:nil="true" /> <PDBx:ratio_one_wl_centric xsi:nil="true" /> <PDBx:ratio_two_wl>0.081</PDBx:ratio_two_wl> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3847" wavelength_2="1.2862"> <PDBx:d_res_high>3.00</PDBx:d_res_high> <PDBx:d_res_low>4.00</PDBx:d_res_low> <PDBx:ratio_one_wl xsi:nil="true" /> <PDBx:ratio_one_wl_centric xsi:nil="true" /> <PDBx:ratio_two_wl>0.085</PDBx:ratio_two_wl> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3784" wavelength_2="1.3784"> <PDBx:d_res_high>3.00</PDBx:d_res_high> <PDBx:d_res_low>4.00</PDBx:d_res_low> <PDBx:ratio_one_wl>0.114</PDBx:ratio_one_wl> <PDBx:ratio_one_wl_centric>0.089</PDBx:ratio_one_wl_centric> <PDBx:ratio_two_wl xsi:nil="true" /> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3784" wavelength_2="1.2862"> <PDBx:d_res_high>3.00</PDBx:d_res_high> <PDBx:d_res_low>4.00</PDBx:d_res_low> <PDBx:ratio_one_wl xsi:nil="true" /> <PDBx:ratio_one_wl_centric xsi:nil="true" /> <PDBx:ratio_two_wl>0.103</PDBx:ratio_two_wl> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.2862" wavelength_2="1.2862"> <PDBx:d_res_high>3.00</PDBx:d_res_high> <PDBx:d_res_low>4.00</PDBx:d_res_low> <PDBx:ratio_one_wl>0.062</PDBx:ratio_one_wl> <PDBx:ratio_one_wl_centric>0.060</PDBx:ratio_one_wl_centric> <PDBx:ratio_two_wl xsi:nil="true" /> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7263" wavelength_2="0.7263"> <PDBx:d_res_high>3.00</PDBx:d_res_high> <PDBx:d_res_low>15.00</PDBx:d_res_low> <PDBx:ratio_one_wl>0.035</PDBx:ratio_one_wl> <PDBx:ratio_one_wl_centric>0.026</PDBx:ratio_one_wl_centric> <PDBx:ratio_two_wl xsi:nil="true" /> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7263" wavelength_2="0.7251"> <PDBx:d_res_high>3.00</PDBx:d_res_high> <PDBx:d_res_low>15.00</PDBx:d_res_low> <PDBx:ratio_one_wl xsi:nil="true" /> <PDBx:ratio_one_wl_centric xsi:nil="true" /> <PDBx:ratio_two_wl>0.028</PDBx:ratio_two_wl> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7263" wavelength_2="0.7284"> <PDBx:d_res_high>3.00</PDBx:d_res_high> <PDBx:d_res_low>15.00</PDBx:d_res_low> <PDBx:ratio_one_wl xsi:nil="true" /> <PDBx:ratio_one_wl_centric xsi:nil="true" /> <PDBx:ratio_two_wl>0.023</PDBx:ratio_two_wl> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7263" wavelength_2="0.7246"> <PDBx:d_res_high>3.00</PDBx:d_res_high> <PDBx:d_res_low>15.00</PDBx:d_res_low> <PDBx:ratio_one_wl xsi:nil="true" /> <PDBx:ratio_one_wl_centric xsi:nil="true" /> <PDBx:ratio_two_wl>0.025</PDBx:ratio_two_wl> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7263" wavelength_2="0.7217"> <PDBx:d_res_high>3.00</PDBx:d_res_high> <PDBx:d_res_low>15.00</PDBx:d_res_low> <PDBx:ratio_one_wl xsi:nil="true" /> <PDBx:ratio_one_wl_centric xsi:nil="true" /> <PDBx:ratio_two_wl>0.026</PDBx:ratio_two_wl> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7251" wavelength_2="0.7251"> <PDBx:d_res_high>3.00</PDBx:d_res_high> <PDBx:d_res_low>15.00</PDBx:d_res_low> <PDBx:ratio_one_wl>0.060</PDBx:ratio_one_wl> <PDBx:ratio_one_wl_centric>0.026</PDBx:ratio_one_wl_centric> <PDBx:ratio_two_wl xsi:nil="true" /> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7251" wavelength_2="0.7284"> <PDBx:d_res_high>3.00</PDBx:d_res_high> <PDBx:d_res_low>15.00</PDBx:d_res_low> <PDBx:ratio_one_wl xsi:nil="true" /> <PDBx:ratio_one_wl_centric xsi:nil="true" /> <PDBx:ratio_two_wl>0.029</PDBx:ratio_two_wl> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7251" wavelength_2="0.7246"> <PDBx:d_res_high>3.00</PDBx:d_res_high> <PDBx:d_res_low>15.00</PDBx:d_res_low> <PDBx:ratio_one_wl xsi:nil="true" /> <PDBx:ratio_one_wl_centric xsi:nil="true" /> <PDBx:ratio_two_wl>0.031</PDBx:ratio_two_wl> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7251" wavelength_2="0.7217"> <PDBx:d_res_high>3.00</PDBx:d_res_high> <PDBx:d_res_low>15.00</PDBx:d_res_low> <PDBx:ratio_one_wl xsi:nil="true" /> <PDBx:ratio_one_wl_centric xsi:nil="true" /> <PDBx:ratio_two_wl>0.035</PDBx:ratio_two_wl> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7284" wavelength_2="0.7284"> <PDBx:d_res_high>3.00</PDBx:d_res_high> <PDBx:d_res_low>15.00</PDBx:d_res_low> <PDBx:ratio_one_wl>0.075</PDBx:ratio_one_wl> <PDBx:ratio_one_wl_centric>0.030</PDBx:ratio_one_wl_centric> <PDBx:ratio_two_wl xsi:nil="true" /> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7284" wavelength_2="0.7246"> <PDBx:d_res_high>3.00</PDBx:d_res_high> <PDBx:d_res_low>15.00</PDBx:d_res_low> <PDBx:ratio_one_wl xsi:nil="true" /> <PDBx:ratio_one_wl_centric xsi:nil="true" /> <PDBx:ratio_two_wl>0.023</PDBx:ratio_two_wl> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7284" wavelength_2="0.7217"> <PDBx:d_res_high>3.00</PDBx:d_res_high> <PDBx:d_res_low>15.00</PDBx:d_res_low> <PDBx:ratio_one_wl xsi:nil="true" /> <PDBx:ratio_one_wl_centric xsi:nil="true" /> <PDBx:ratio_two_wl>0.027</PDBx:ratio_two_wl> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7246" wavelength_2="0.7246"> <PDBx:d_res_high>3.00</PDBx:d_res_high> <PDBx:d_res_low>15.00</PDBx:d_res_low> <PDBx:ratio_one_wl>0.069</PDBx:ratio_one_wl> <PDBx:ratio_one_wl_centric>0.026</PDBx:ratio_one_wl_centric> <PDBx:ratio_two_wl xsi:nil="true" /> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7246" wavelength_2="0.7217"> <PDBx:d_res_high>3.00</PDBx:d_res_high> <PDBx:d_res_low>15.00</PDBx:d_res_low> <PDBx:ratio_one_wl xsi:nil="true" /> <PDBx:ratio_one_wl_centric xsi:nil="true" /> <PDBx:ratio_two_wl>0.024</PDBx:ratio_two_wl> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7217" wavelength_2="0.7284"> <PDBx:d_res_high>3.00</PDBx:d_res_high> <PDBx:d_res_low>15.00</PDBx:d_res_low> <PDBx:ratio_one_wl>0.060</PDBx:ratio_one_wl> <PDBx:ratio_one_wl_centric>0.028</PDBx:ratio_one_wl_centric> <PDBx:ratio_two_wl xsi:nil="true" /> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7263" wavelength_2="0.7263"> <PDBx:d_res_high>1.90</PDBx:d_res_high> <PDBx:d_res_low>3.00</PDBx:d_res_low> <PDBx:ratio_one_wl>0.060</PDBx:ratio_one_wl> <PDBx:ratio_one_wl_centric>0.050</PDBx:ratio_one_wl_centric> <PDBx:ratio_two_wl xsi:nil="true" /> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7263" wavelength_2="0.7251"> <PDBx:d_res_high>1.90</PDBx:d_res_high> <PDBx:d_res_low>3.00</PDBx:d_res_low> <PDBx:ratio_one_wl xsi:nil="true" /> <PDBx:ratio_one_wl_centric xsi:nil="true" /> <PDBx:ratio_two_wl>0.056</PDBx:ratio_two_wl> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7263" wavelength_2="0.7284"> <PDBx:d_res_high>1.90</PDBx:d_res_high> <PDBx:d_res_low>3.00</PDBx:d_res_low> <PDBx:ratio_one_wl xsi:nil="true" /> <PDBx:ratio_one_wl_centric xsi:nil="true" /> <PDBx:ratio_two_wl>0.055</PDBx:ratio_two_wl> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7263" wavelength_2="0.7246"> <PDBx:d_res_high>1.90</PDBx:d_res_high> <PDBx:d_res_low>3.00</PDBx:d_res_low> <PDBx:ratio_one_wl xsi:nil="true" /> <PDBx:ratio_one_wl_centric xsi:nil="true" /> <PDBx:ratio_two_wl>0.053</PDBx:ratio_two_wl> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7263" wavelength_2="0.7217"> <PDBx:d_res_high>1.90</PDBx:d_res_high> <PDBx:d_res_low>3.00</PDBx:d_res_low> <PDBx:ratio_one_wl xsi:nil="true" /> <PDBx:ratio_one_wl_centric xsi:nil="true" /> <PDBx:ratio_two_wl>0.056</PDBx:ratio_two_wl> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7251" wavelength_2="0.7251"> <PDBx:d_res_high>1.90</PDBx:d_res_high> <PDBx:d_res_low>3.00</PDBx:d_res_low> <PDBx:ratio_one_wl>0.089</PDBx:ratio_one_wl> <PDBx:ratio_one_wl_centric>0.050</PDBx:ratio_one_wl_centric> <PDBx:ratio_two_wl xsi:nil="true" /> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7251" wavelength_2="0.7284"> <PDBx:d_res_high>1.90</PDBx:d_res_high> <PDBx:d_res_low>3.00</PDBx:d_res_low> <PDBx:ratio_one_wl xsi:nil="true" /> <PDBx:ratio_one_wl_centric xsi:nil="true" /> <PDBx:ratio_two_wl>0.054</PDBx:ratio_two_wl> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7251" wavelength_2="0.7246"> <PDBx:d_res_high>1.90</PDBx:d_res_high> <PDBx:d_res_low>3.00</PDBx:d_res_low> <PDBx:ratio_one_wl xsi:nil="true" /> <PDBx:ratio_one_wl_centric xsi:nil="true" /> <PDBx:ratio_two_wl>0.058</PDBx:ratio_two_wl> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7251" wavelength_2="0.7217"> <PDBx:d_res_high>1.90</PDBx:d_res_high> <PDBx:d_res_low>3.00</PDBx:d_res_low> <PDBx:ratio_one_wl xsi:nil="true" /> <PDBx:ratio_one_wl_centric xsi:nil="true" /> <PDBx:ratio_two_wl>0.063</PDBx:ratio_two_wl> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7284" wavelength_2="0.7284"> <PDBx:d_res_high>1.90</PDBx:d_res_high> <PDBx:d_res_low>3.00</PDBx:d_res_low> <PDBx:ratio_one_wl>0.104</PDBx:ratio_one_wl> <PDBx:ratio_one_wl_centric>0.057</PDBx:ratio_one_wl_centric> <PDBx:ratio_two_wl xsi:nil="true" /> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7284" wavelength_2="0.7246"> <PDBx:d_res_high>1.90</PDBx:d_res_high> <PDBx:d_res_low>3.00</PDBx:d_res_low> <PDBx:ratio_one_wl xsi:nil="true" /> <PDBx:ratio_one_wl_centric xsi:nil="true" /> <PDBx:ratio_two_wl>0.052</PDBx:ratio_two_wl> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7284" wavelength_2="0.7217"> <PDBx:d_res_high>1.90</PDBx:d_res_high> <PDBx:d_res_low>3.00</PDBx:d_res_low> <PDBx:ratio_one_wl xsi:nil="true" /> <PDBx:ratio_one_wl_centric xsi:nil="true" /> <PDBx:ratio_two_wl>0.057</PDBx:ratio_two_wl> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7246" wavelength_2="0.7246"> <PDBx:d_res_high>1.90</PDBx:d_res_high> <PDBx:d_res_low>3.00</PDBx:d_res_low> <PDBx:ratio_one_wl>0.098</PDBx:ratio_one_wl> <PDBx:ratio_one_wl_centric>0.052</PDBx:ratio_one_wl_centric> <PDBx:ratio_two_wl xsi:nil="true" /> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7246" wavelength_2="0.7217"> <PDBx:d_res_high>1.90</PDBx:d_res_high> <PDBx:d_res_low>3.00</PDBx:d_res_low> <PDBx:ratio_one_wl xsi:nil="true" /> <PDBx:ratio_one_wl_centric xsi:nil="true" /> <PDBx:ratio_two_wl>0.054</PDBx:ratio_two_wl> </PDBx:phasing_MAD_ratio> <PDBx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7217" wavelength_2="0.7284"> <PDBx:d_res_high>1.90</PDBx:d_res_high> <PDBx:d_res_low>3.00</PDBx:d_res_low> <PDBx:ratio_one_wl>0.089</PDBx:ratio_one_wl> <PDBx:ratio_one_wl_centric>0.060</PDBx:ratio_one_wl_centric> <PDBx:ratio_two_wl xsi:nil="true" /> </PDBx:phasing_MAD_ratio> </PDBx:phasing_MAD_ratioCategory> 0 1 0 1 0 1 0 1 0 1 1 1 1 1 phasing_MAD_ratioCategory This property indicates that datablock has a category holder phasing_MAD_ratioCategory. phasing_MAD_ratioCategory This property indicates that phasing_MAD_ratioCategory. has a category phasing_MAD_ratio. phasing_MAD_ratioItem Abstract datatype property for phasing_MAD_ratio items. reference_to_phasing_MAD_ratio cross-reference to phasing_MAD_ratio. referenced_by_phasing_MAD_ratio cross-reference from phasing_MAD_ratio. phasing_MAD_ratio.d_res_high The lowest value for the interplanar spacings for the reflection data used for the comparison of Bijvoet differences. This is called the highest resolution. phasing_MAD_ratio.d_res_low The highest value for the interplanar spacings for the reflection data used for the comparison of Bijvoet differences. This is called the lowest resolution. phasing_MAD_ratio.ratio_one_wl The root-mean-square Bijvoet difference at one wavelength for all reflections. phasing_MAD_ratio.ratio_one_wl_centric The root-mean-square Bijvoet difference at one wavelength for centric reflections. This would be equal to zero for perfect data and thus serves as an estimate of the noise in the anomalous signals. phasing_MAD_ratio.ratio_two_wl The root-mean-square dispersive Bijvoet difference between two wavelengths for all reflections. phasing_MAD_ratio.clust_id This data item is a pointer to attribute id in category phasing_MAD_clust in the PHASING_MAD_CLUST category. phasing_MAD_ratio.expt_id This data item is a pointer to attribute id in category phasing_MAD_expt in the PHASING_MAD_EXPT category. phasing_MAD_ratio.wavelength_1 This data item is a pointer to attribute wavelength in category phasing_MAD_set in the PHASING_MAD_SET category. phasing_MAD_ratio.wavelength_2 This data item is a pointer to attribute wavelength in category phasing_MAD_set in the PHASING_MAD_SET category. 0 phasing_MAD_set Data items in the PHASING_MAD_SET category record details about the individual data sets used in a MAD phasing experiment. Example 1 - based on a paper by Shapiro et al. [Nature (London) (1995), 374, 327-337]. <PDBx:phasing_MAD_setCategory> <PDBx:phasing_MAD_set clust_id="4 wavelength" expt_id="1" set_id="aa" wavelength="1.4013"> <PDBx:d_res_high>3.00</PDBx:d_res_high> <PDBx:d_res_low>20.00</PDBx:d_res_low> <PDBx:f_double_prime>3.80</PDBx:f_double_prime> <PDBx:f_prime>-12.48</PDBx:f_prime> <PDBx:wavelength_details>pre-edge</PDBx:wavelength_details> </PDBx:phasing_MAD_set> <PDBx:phasing_MAD_set clust_id="4 wavelength" expt_id="1" set_id="bb" wavelength="1.3857"> <PDBx:d_res_high>3.00</PDBx:d_res_high> <PDBx:d_res_low>20.00</PDBx:d_res_low> <PDBx:f_double_prime>17.20</PDBx:f_double_prime> <PDBx:f_prime>-31.22</PDBx:f_prime> <PDBx:wavelength_details>peak</PDBx:wavelength_details> </PDBx:phasing_MAD_set> <PDBx:phasing_MAD_set clust_id="4 wavelength" expt_id="1" set_id="cc" wavelength="1.3852"> <PDBx:d_res_high>3.00</PDBx:d_res_high> <PDBx:d_res_low>20.00</PDBx:d_res_low> <PDBx:f_double_prime>29.17</PDBx:f_double_prime> <PDBx:f_prime>-13.97</PDBx:f_prime> <PDBx:wavelength_details>edge</PDBx:wavelength_details> </PDBx:phasing_MAD_set> <PDBx:phasing_MAD_set clust_id="4 wavelength" expt_id="1" set_id="dd" wavelength="1.3847"> <PDBx:d_res_high>3.00</PDBx:d_res_high> <PDBx:d_res_low>20.00</PDBx:d_res_low> <PDBx:f_double_prime>17.34</PDBx:f_double_prime> <PDBx:f_prime>-6.67</PDBx:f_prime> <PDBx:wavelength_details>remote</PDBx:wavelength_details> </PDBx:phasing_MAD_set> <PDBx:phasing_MAD_set clust_id="5 wavelength" expt_id="1" set_id="ee" wavelength="1.3857"> <PDBx:d_res_high>3.00</PDBx:d_res_high> <PDBx:d_res_low>20.00</PDBx:d_res_low> <PDBx:f_double_prime>14.84</PDBx:f_double_prime> <PDBx:f_prime>-28.33</PDBx:f_prime> <PDBx:wavelength_details>ascending edge</PDBx:wavelength_details> </PDBx:phasing_MAD_set> <PDBx:phasing_MAD_set clust_id="5 wavelength" expt_id="1" set_id="ff" wavelength="1.3852"> <PDBx:d_res_high>3.00</PDBx:d_res_high> <PDBx:d_res_low>20.00</PDBx:d_res_low> <PDBx:f_double_prime>30.23</PDBx:f_double_prime> <PDBx:f_prime>-21.50</PDBx:f_prime> <PDBx:wavelength_details>peak</PDBx:wavelength_details> </PDBx:phasing_MAD_set> <PDBx:phasing_MAD_set clust_id="5 wavelength" expt_id="1" set_id="gg" wavelength="1.3847"> <PDBx:d_res_high>3.00</PDBx:d_res_high> <PDBx:d_res_low>20.00</PDBx:d_res_low> <PDBx:f_double_prime>20.35</PDBx:f_double_prime> <PDBx:f_prime>-10.71</PDBx:f_prime> <PDBx:wavelength_details>descending edge</PDBx:wavelength_details> </PDBx:phasing_MAD_set> <PDBx:phasing_MAD_set clust_id="5 wavelength" expt_id="1" set_id="hh" wavelength="1.3784"> <PDBx:d_res_high>3.00</PDBx:d_res_high> <PDBx:d_res_low>20.00</PDBx:d_res_low> <PDBx:f_double_prime>11.84</PDBx:f_double_prime> <PDBx:f_prime>-14.45</PDBx:f_prime> <PDBx:wavelength_details>remote 1</PDBx:wavelength_details> </PDBx:phasing_MAD_set> <PDBx:phasing_MAD_set clust_id="5 wavelength" expt_id="1" set_id="ii" wavelength="1.2862"> <PDBx:d_res_high>3.00</PDBx:d_res_high> <PDBx:d_res_low>20.00</PDBx:d_res_low> <PDBx:f_double_prime>9.01</PDBx:f_double_prime> <PDBx:f_prime>-9.03</PDBx:f_prime> <PDBx:wavelength_details>remote 2</PDBx:wavelength_details> </PDBx:phasing_MAD_set> <PDBx:phasing_MAD_set clust_id="5 wavelength" expt_id="2" set_id="jj" wavelength="0.7263"> <PDBx:d_res_high>1.90</PDBx:d_res_high> <PDBx:d_res_low>15.00</PDBx:d_res_low> <PDBx:f_double_prime>4.08</PDBx:f_double_prime> <PDBx:f_prime>-21.10</PDBx:f_prime> <PDBx:wavelength_details>pre-edge</PDBx:wavelength_details> </PDBx:phasing_MAD_set> <PDBx:phasing_MAD_set clust_id="5 wavelength" expt_id="2" set_id="kk" wavelength="0.7251"> <PDBx:d_res_high>1.90</PDBx:d_res_high> <PDBx:d_res_low>15.00</PDBx:d_res_low> <PDBx:f_double_prime>7.92</PDBx:f_double_prime> <PDBx:f_prime>-34.72</PDBx:f_prime> <PDBx:wavelength_details>edge</PDBx:wavelength_details> </PDBx:phasing_MAD_set> <PDBx:phasing_MAD_set clust_id="5 wavelength" expt_id="2" set_id="ll" wavelength="0.7248"> <PDBx:d_res_high>1.90</PDBx:d_res_high> <PDBx:d_res_low>15.00</PDBx:d_res_low> <PDBx:f_double_prime>10.30</PDBx:f_double_prime> <PDBx:f_prime>-24.87</PDBx:f_prime> <PDBx:wavelength_details>peak</PDBx:wavelength_details> </PDBx:phasing_MAD_set> <PDBx:phasing_MAD_set clust_id="5 wavelength" expt_id="2" set_id="mm" wavelength="0.7246"> <PDBx:d_res_high>1.90</PDBx:d_res_high> <PDBx:d_res_low>15.00</PDBx:d_res_low> <PDBx:f_double_prime>9.62</PDBx:f_double_prime> <PDBx:f_prime>-17.43</PDBx:f_prime> <PDBx:wavelength_details>descending edge</PDBx:wavelength_details> </PDBx:phasing_MAD_set> <PDBx:phasing_MAD_set clust_id="5 wavelength" expt_id="2" set_id="nn" wavelength="0.7217"> <PDBx:d_res_high>1.90</PDBx:d_res_high> <PDBx:d_res_low>15.00</PDBx:d_res_low> <PDBx:f_double_prime>8.40</PDBx:f_double_prime> <PDBx:f_prime>-13.26</PDBx:f_prime> <PDBx:wavelength_details>remote</PDBx:wavelength_details> </PDBx:phasing_MAD_set> </PDBx:phasing_MAD_setCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 1 phasing_MAD_setCategory This property indicates that datablock has a category holder phasing_MAD_setCategory. phasing_MAD_setCategory This property indicates that phasing_MAD_setCategory. has a category phasing_MAD_set. phasing_MAD_setItem Abstract datatype property for phasing_MAD_set items. reference_to_phasing_MAD_set cross-reference to phasing_MAD_set. referenced_by_phasing_MAD_set cross-reference from phasing_MAD_set. phasing_MAD_set.d_res_high The lowest value for the interplanar spacings for the reflection data used for this set of data. This is called the highest resolution. phasing_MAD_set.d_res_low The highest value for the interplanar spacings for the reflection data used for this set of data. This is called the lowest resolution. phasing_MAD_set.f_double_prime The f'' component of the anomalous scattering factor for this wavelength. phasing_MAD_set.f_prime The f' component of the anomalous scattering factor for this wavelength. phasing_MAD_set.pdbx_atom_type record the type of heavy atoms which produce anomolous singal. phasing_MAD_set.pdbx_f_double_prime_refined record the refined f_double_prime (not from experiment). phasing_MAD_set.pdbx_f_prime_refined record the refined f_prime (not from experiment). phasing_MAD_set.wavelength_details A descriptor for this wavelength in this cluster of data sets. peak remote ascending edge phasing_MAD_set.clust_id This data item is a pointer to attribute id in category phasing_MAD_clust in the PHASING_MAD_CLUST category. phasing_MAD_set.expt_id This data item is a pointer to attribute id in category phasing_MAD_expt in the PHASING_MAD_EXPT category. phasing_MAD_set.set_id This data item is a pointer to attribute id in category phasing_set in the PHASING_SET category. phasing_MAD_set.wavelength The wavelength at which this data set was measured. 0 phasing_MIR Data items in the PHASING_MIR category record details about the phasing of the structure where methods involving isomorphous replacement are involved. All isomorphous-replacement-based techniques are covered by this category, including single isomorphous replacement (SIR), multiple isomorphous replacement (MIR) and single or multiple isomorphous replacement plus anomalous scattering (SIRAS, MIRAS). Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem. (1993), 268, 10728-10738]. <PDBx:phasing_MIRCategory> <PDBx:phasing_MIR entry_id="1ABC"> <PDBx:method> Standard phase refinement (Blow &amp; Crick, 1959)</PDBx:method> </PDBx:phasing_MIR> </PDBx:phasing_MIRCategory> 0 1 0 1 0 1 1 1 1 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 phasing_MIRCategory This property indicates that datablock has a category holder phasing_MIRCategory. phasing_MIRCategory This property indicates that phasing_MIRCategory. has a category phasing_MIR. phasing_MIRItem Abstract datatype property for phasing_MIR items. reference_to_phasing_MIR cross-reference to phasing_MIR. referenced_by_phasing_MIR cross-reference from phasing_MIR. phasing_MIR.FOM The mean value of the figure of merit m for all reflections phased in the native data set. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~a~ = the probability that the phase angle a is correct the integral is taken over the range alpha = 0 to 2 pi. phasing_MIR.FOM_acentric The mean value of the figure of merit m for the acentric reflections phased in the native data set. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~a~ = the probability that the phase angle a is correct the integral is taken over the range alpha = 0 to 2 pi. phasing_MIR.FOM_centric The mean value of the figure of merit m for the centric reflections phased in the native data set. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~a~ = the probability that the phase angle a is correct the integral is taken over the range alpha = 0 to 2 pi. phasing_MIR.d_res_high The lowest value in angstroms for the interplanar spacings for the reflection data used for the native data set. This is called the highest resolution. phasing_MIR.d_res_low The highest value in angstroms for the interplanar spacings for the reflection data used for the native data set. This is called the lowest resolution. phasing_MIR.details A description of special aspects of the isomorphous-replacement phasing. phasing_MIR.method A description of the MIR phasing method applied to phase this structure. Note that this is not the computer program used, which is described in the SOFTWARE category, but rather the method itself. This data item should be used to describe significant methodological options used within the MIR phasing program. phasing_MIR.pdbx_number_derivatives The number of derivatives used in this phasing experiment. phasing_MIR.reflns The total number of reflections phased in the native data set. phasing_MIR.reflns_acentric The number of acentric reflections phased in the native data set. phasing_MIR.reflns_centric The number of centric reflections phased in the native data set. phasing_MIR.reflns_criterion Criterion used to limit the reflections used in the phasing calculations. > 4 \s(I) phasing_MIR.entry_id This data item is a pointer to attribute id in category entry in the ENTRY category. 0 phasing_MIR_der Data items in the PHASING_MIR_DER category record details about individual derivatives used in the phasing of the structure when methods involving isomorphous replacement are involved. A derivative in this context does not necessarily equate with a data set; for instance, the same data set could be used to one resolution limit as an isomorphous scatterer and to a different resolution (and with a different sigma cutoff) as an anomalous scatterer. These would be treated as two distinct derivatives, although both derivatives would point to the same data sets via attribute der_set_id in category phasing_MIR_der and attribute native_set_id in category phasing_MIR_der. Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem. (1993), 268, 10728-10738]. <PDBx:phasing_MIR_derCategory> <PDBx:phasing_MIR_der id="KAu(CN)2"> <PDBx:details>major site interpreted in difference Patterson</PDBx:details> <PDBx:number_of_sites>3</PDBx:number_of_sites> </PDBx:phasing_MIR_der> <PDBx:phasing_MIR_der id="K2HgI4"> <PDBx:details>sites found in cross-difference Fourier</PDBx:details> <PDBx:number_of_sites>6</PDBx:number_of_sites> </PDBx:phasing_MIR_der> <PDBx:phasing_MIR_der id="K3IrCl6"> <PDBx:details>sites found in cross-difference Fourier</PDBx:details> <PDBx:number_of_sites>2</PDBx:number_of_sites> </PDBx:phasing_MIR_der> <PDBx:phasing_MIR_der id="All"> <PDBx:details>data for all three derivatives combined</PDBx:details> <PDBx:number_of_sites>11</PDBx:number_of_sites> </PDBx:phasing_MIR_der> </PDBx:phasing_MIR_derCategory> 0 1 0 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 phasing_MIR_derCategory This property indicates that datablock has a category holder phasing_MIR_derCategory. phasing_MIR_derCategory This property indicates that phasing_MIR_derCategory. has a category phasing_MIR_der. phasing_MIR_derItem Abstract datatype property for phasing_MIR_der items. reference_to_phasing_MIR_der cross-reference to phasing_MIR_der. referenced_by_phasing_MIR_der cross-reference from phasing_MIR_der. phasing_MIR_der.R_cullis_acentric Residual factor R~cullis,acen~ for acentric reflections for this derivative. The Cullis R factor was originally defined only for centric reflections. It is, however, also a useful statistical measure for acentric reflections, which is how it is used in this data item. sum| |Fph~obs~ +/- Fp~obs~| - Fh~calc~ | R~cullis,acen~ = ---------------------------------------- sum|Fph~obs~ - Fp~obs~| Fp~obs~ = the observed structure-factor amplitude of the native Fph~obs~ = the observed structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model sum is taken over the specified reflections Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G. & North, A. C. T. (1961). Proc. R. Soc. London Ser. A, 265, 15-38. phasing_MIR_der.R_cullis_anomalous Residual factor R~cullis,ano~ for anomalous reflections for this derivative. The Cullis R factor was originally defined only for centric reflections. It is, however, also a useful statistical measure for anomalous reflections, which is how it is used in this data item. This is tabulated for acentric terms. A value less than 1.0 means there is some contribution to the phasing from the anomalous data. sum |Fph+~obs~Fph-~obs~ - Fh+~calc~ - Fh-~calc~| R~cullis,ano~ = ------------------------------------------------ sum|Fph+~obs~ - Fph-~obs~| Fph+~obs~ = the observed positive Friedel structure-factor amplitude for the derivative Fph-~obs~ = the observed negative Friedel structure-factor amplitude for the derivative Fh+~calc~ = the calculated positive Friedel structure-factor amplitude from the heavy-atom model Fh-~calc~ = the calculated negative Friedel structure-factor amplitude from the heavy-atom model sum is taken over the specified reflections Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G. & North, A. C. T. (1961). Proc. R. Soc. London Ser. A, 265, 15-38. phasing_MIR_der.R_cullis_centric Residual factor R~cullis~ for centric reflections for this derivative. sum| |Fph~obs~ +/- Fp~obs~| - Fh~calc~ | R~cullis~ = ---------------------------------------- sum|Fph~obs~ - Fp~obs~| Fp~obs~ = the observed structure-factor amplitude of the native Fph~obs~ = the observed structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model sum is taken over the specified reflections Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G. & North, A. C. T. (1961). Proc. R. Soc. London Ser. A, 265, 15-38. phasing_MIR_der.d_res_high The lowest value for the interplanar spacings for the reflection data used for this derivative. This is called the highest resolution. phasing_MIR_der.d_res_low The highest value for the interplanar spacings for the reflection data used for this derivative. This is called the lowest resolution. phasing_MIR_der.der_set_id The data set that was treated as the derivative in this experiment. This data item is a pointer to attribute id in category phasing_set in the PHASING_SET category. phasing_MIR_der.details A description of special aspects of this derivative, its data, its solution or its use in phasing. phasing_MIR_der.native_set_id The data set that was treated as the native in this experiment. This data item is a pointer to attribute id in category phasing_set in the PHASING_SET category. phasing_MIR_der.number_of_sites The number of heavy-atom sites in this derivative. phasing_MIR_der.pdbx_R_cullis record R_cullis for each derivative. phasing_MIR_der.pdbx_R_kraut record R_kraut obtained from all data data for each derivative. phasing_MIR_der.pdbx_R_kraut_acentric record R_kraut obtained from acentric data for each derivative. phasing_MIR_der.pdbx_R_kraut_centric record R_kraut obtained from centric data for each derivative. phasing_MIR_der.pdbx_fom record figure of merit obtained from all data for each derivative. phasing_MIR_der.pdbx_fom_acentric record figure of merit obtained from acentric data for each derivative. phasing_MIR_der.pdbx_fom_centric record figure of merit obtained from centric data for each derivative. phasing_MIR_der.pdbx_loc record lack of closure obtained from all data for each derivative. phasing_MIR_der.pdbx_loc_acentric record lack of closure obtained from acentric data for each derivative. phasing_MIR_der.pdbx_loc_centric record lack of closure obtained from centric data for each derivative. phasing_MIR_der.pdbx_power record phasing power for each derivative. phasing_MIR_der.pdbx_reflns record number of reflections used for each derivative. phasing_MIR_der.power_acentric The mean phasing power P for acentric reflections for this derivative. sum|Fh~calc~^2^| P = (----------------------------)^1/2^ sum|Fph~obs~ - Fph~calc~|^2^ Fph~obs~ = the observed structure-factor amplitude of this derivative Fph~calc~ = the calculated structure-factor amplitude of this derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model sum is taken over the specified reflections phasing_MIR_der.power_centric The mean phasing power P for centric reflections for this derivative. sum|Fh~calc~^2^| P = (----------------------------)^1/2^ sum|Fph~obs~ - Fph~calc~|^2^ Fph~obs~ = the observed structure-factor amplitude of the derivative Fph~calc~ = the calculated structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model sum is taken over the specified reflections phasing_MIR_der.reflns_acentric The number of acentric reflections used in phasing for this derivative. phasing_MIR_der.reflns_anomalous The number of anomalous reflections used in phasing for this derivative. phasing_MIR_der.reflns_centric The number of centric reflections used in phasing for this derivative. phasing_MIR_der.reflns_criteria Criteria used to limit the reflections used in the phasing calculations. > 4 \s(I) phasing_MIR_der.id The value of attribute id in category phasing_MIR_der must uniquely identify a record in the PHASING_MIR_DER list. Note that this item need not be a number; it can be any unique identifier. KAu(CN)2 K2HgI4_anom K2HgI4_iso 0 phasing_MIR_der_refln Data items in the PHASING_MIR_DER_REFLN category record details about the calculated structure factors obtained in an MIR phasing experiment. This list may contain information from a number of different derivatives; attribute der_id in category phasing_MIR_der_refln indicates to which derivative a given record corresponds. (A derivative in this context does not necessarily equate with a data set; see the definition of the PHASING_MIR_DER category for a discussion of the meaning of derivative.) It is not necessary for the data items describing the measured value of F to appear in this list, as they will be given in the PHASING_SET_REFLN category. However, these items can also be listed here for completeness. Example 1 - based on laboratory records for the 6,1,25 reflection of an Hg/Pt derivative of protein NS1. <PDBx:phasing_MIR_der_reflnCategory> <PDBx:phasing_MIR_der_refln der_id="HGPT1" index_h="6" index_k="1" index_l="25" set_id="NS1-96"> <PDBx:F_calc_au>106.66</PDBx:F_calc_au> <PDBx:F_meas_au>204.67</PDBx:F_meas_au> <PDBx:F_meas_sigma>6.21</PDBx:F_meas_sigma> <PDBx:HL_A_iso>-3.15</PDBx:HL_A_iso> <PDBx:HL_B_iso>-0.76</PDBx:HL_B_iso> <PDBx:HL_C_iso>0.65</PDBx:HL_C_iso> <PDBx:HL_D_iso>0.23</PDBx:HL_D_iso> <PDBx:phase_calc>194.48</PDBx:phase_calc> </PDBx:phasing_MIR_der_refln> </PDBx:phasing_MIR_der_reflnCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 1 1 phasing_MIR_der_reflnCategory This property indicates that datablock has a category holder phasing_MIR_der_reflnCategory. phasing_MIR_der_reflnCategory This property indicates that phasing_MIR_der_reflnCategory. has a category phasing_MIR_der_refln. phasing_MIR_der_reflnItem Abstract datatype property for phasing_MIR_der_refln items. reference_to_phasing_MIR_der_refln cross-reference to phasing_MIR_der_refln. referenced_by_phasing_MIR_der_refln cross-reference from phasing_MIR_der_refln. phasing_MIR_der_refln.F_calc The calculated value of the structure factor for this derivative, in electrons. phasing_MIR_der_refln.F_calc_au The calculated value of the structure factor for this derivative, in arbitrary units. phasing_MIR_der_refln.F_meas The measured value of the structure factor for this derivative, in electrons. phasing_MIR_der_refln.F_meas_au The measured value of the structure factor for this derivative, in arbitrary units. phasing_MIR_der_refln.F_meas_sigma The standard uncertainty (estimated standard deviation) of attribute F_meas in category phasing_MIR_der_refln, in electrons. phasing_MIR_der_refln.F_meas_sigma_au The standard uncertainty (estimated standard deviation) of attribute F_meas_au in category phasing_MIR_der_refln, in arbitrary units. phasing_MIR_der_refln.HL_A_iso The isomorphous Hendrickson-Lattman coefficient A~iso~ for this reflection for this derivative. -2.0 * (Fp~obs~^2^ + Fh~calc~^2^ - Fph~obs~^2^) * Fp~obs~ * cos(alphah~calc~) A~iso~ = ----------------------------------------------- E^2^ E = (Fph~obs~ - Fp~obs~ - Fh~calc~)^2^ for centric reflections = [(Fph~obs~ - Fp~obs~) * 2^1/2^ - Fh~calc~]^2^ for acentric reflections Fp~obs~ = the observed structure-factor amplitude of the native Fph~obs~ = the observed structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model alphah~calc~ = the calculated phase from the heavy-atom model This coefficient appears in the expression for the phase probability of each isomorphous derivative: P~i~(alpha) = exp[k + A * cos(alpha) + B * sin(alpha) + C * cos(2 * alpha) + D * sin(2 * alpha)] Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta Cryst. B26, 136-143. phasing_MIR_der_refln.HL_B_iso The isomorphous Hendrickson-Lattman coefficient B~iso~ for this reflection for this derivative. -2.0 * (Fp~obs~^2^ + Fh~calc~^2^ - Fph~obs~^2^) * Fp~obs~ * sin(alphah~calc~) B~iso~ = ----------------------------------------------- E^2^ E = (Fph~obs~ - Fp~obs~ - Fh~calc~)^2^ for centric reflections = [(Fph~obs~ - Fp~obs~) * 2^1/2^ - Fh~calc~]^2^ for acentric reflections Fp~obs~ = the observed structure-factor amplitude of the native Fph~obs~ = the observed structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model alphah~calc~ = the phase calculated from the heavy-atom model This coefficient appears in the expression for the phase probability of each isomorphous derivative: P~i~(alpha) = exp[k + A * cos(alpha) + B * sin(alpha) + C * cos(2 * alpha) + D * sin(2 * alpha)] Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta Cryst. B26, 136-143. phasing_MIR_der_refln.HL_C_iso The isomorphous Hendrickson-Lattman coefficient C~iso~ for this reflection for this derivative. -Fp~obs~^2^ * [sin(alphah~calc~)^2^ - cos(alphah~calc~)^2^] C~iso~ = ------------------------------------ E^2^ E = (Fph~obs~ - Fp~obs~ - Fh~calc~)^2^ for centric reflections = [(Fph~obs~ - Fp~obs~) * 2^1/2^ - Fh~calc~]^2^ for acentric reflections Fp~obs~ = the observed structure-factor amplitude of the native Fph~obs~ = the observed structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model alphah~calc~ = the phase calculated from the heavy-atom model This coefficient appears in the expression for the phase probability of each isomorphous derivative: P~i~(alpha) = exp[k + A * cos(alpha) + B * sin(alpha) + C * cos(2 * alpha) + D * sin(2 * alpha)] Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta Cryst. B26, 136-143. phasing_MIR_der_refln.HL_D_iso The isomorphous Hendrickson-Lattman coefficient D~iso~ for this reflection for this derivative. -2.0 * Fp~obs~^2^ * sin(alphah~calc~)^2^ * cos(alphah~calc~)^2^ D~iso~ = ---------------------------------------- E^2^ E = (Fph~obs~ - Fp~obs~ - Fh~calc~)^2^ for centric reflections = [(Fph~obs~ - Fp~obs~) * 2^1/2^ - Fh~calc~]^2^ for acentric reflections Fp~obs~ = the observed structure-factor amplitude of the native Fph~obs~ = the observed structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model alphah~calc~ = the phase calculated from the heavy-atom model This coefficient appears in the expression for the phase probability of each isomorphous derivative: P~i~(alpha) = exp[k + A * cos(alpha) + B * sin(alpha) + C * cos(2 * alpha) + D * sin(2 * alpha)] Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta Cryst. B26, 136-143. phasing_MIR_der_refln.phase_calc The calculated value of the structure-factor phase based on the heavy-atom model for this derivative in degrees. phasing_MIR_der_refln.der_id This data item is a pointer to attribute id in category phasing_MIR_der in the PHASING_MIR_DER category. phasing_MIR_der_refln.index_h Miller index h for this reflection for this derivative. phasing_MIR_der_refln.index_k Miller index k for this reflection for this derivative. phasing_MIR_der_refln.index_l Miller index l for this reflection for this derivative. phasing_MIR_der_refln.set_id This data item is a pointer to attribute id in category phasing_set in the PHASING_SET category. 0 phasing_MIR_der_shell Data items in the PHASING_MIR_DER_SHELL category record statistics, broken down into shells of resolution, for an MIR phasing experiment. This list may contain information from a number of different derivatives; attribute der_id in category phasing_MIR_der_shell indicates to which derivative a given record corresponds. (A derivative in this context does not necessarily equate with a data set; see the definition of the PHASING_MIR_DER category for a discussion of the meaning of derivative.) Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem. (1993), 268, 10728-10738] with addition of an arbitrary low-resolution limit. <PDBx:phasing_MIR_der_shellCategory> <PDBx:phasing_MIR_der_shell d_res_high="8.3" d_res_low="15.0" der_id="KAu(CN)2"> <PDBx:ha_ampl>54</PDBx:ha_ampl> <PDBx:loc>26</PDBx:loc> </PDBx:phasing_MIR_der_shell> <PDBx:phasing_MIR_der_shell d_res_high="6.4" d_res_low="8.3" der_id="KAu(CN)2"> <PDBx:ha_ampl>54</PDBx:ha_ampl> <PDBx:loc>20</PDBx:loc> </PDBx:phasing_MIR_der_shell> <PDBx:phasing_MIR_der_shell d_res_high="5.2" d_res_low="6.4" der_id="KAu(CN)2"> <PDBx:ha_ampl>50</PDBx:ha_ampl> <PDBx:loc>20</PDBx:loc> </PDBx:phasing_MIR_der_shell> <PDBx:phasing_MIR_der_shell d_res_high="4.4" d_res_low="5.2" der_id="KAu(CN)2"> <PDBx:ha_ampl>44</PDBx:ha_ampl> <PDBx:loc>23</PDBx:loc> </PDBx:phasing_MIR_der_shell> <PDBx:phasing_MIR_der_shell d_res_high="3.8" d_res_low="4.4" der_id="KAu(CN)2"> <PDBx:ha_ampl>39</PDBx:ha_ampl> <PDBx:loc>23</PDBx:loc> </PDBx:phasing_MIR_der_shell> <PDBx:phasing_MIR_der_shell d_res_high="3.4" d_res_low="3.8" der_id="KAu(CN)2"> <PDBx:ha_ampl>33</PDBx:ha_ampl> <PDBx:loc>21</PDBx:loc> </PDBx:phasing_MIR_der_shell> <PDBx:phasing_MIR_der_shell d_res_high="3.0" d_res_low="3.4" der_id="KAu(CN)2"> <PDBx:ha_ampl>28</PDBx:ha_ampl> <PDBx:loc>17</PDBx:loc> </PDBx:phasing_MIR_der_shell> <PDBx:phasing_MIR_der_shell d_res_high="3.0" d_res_low="15.0" der_id="KAu(CN)2"> <PDBx:ha_ampl>38</PDBx:ha_ampl> <PDBx:loc>21</PDBx:loc> </PDBx:phasing_MIR_der_shell> <PDBx:phasing_MIR_der_shell d_res_high="8.3" d_res_low="15.0" der_id="K2HgI4"> <PDBx:ha_ampl>149</PDBx:ha_ampl> <PDBx:loc>87</PDBx:loc> </PDBx:phasing_MIR_der_shell> <PDBx:phasing_MIR_der_shell d_res_high="6.4" d_res_low="8.3" der_id="K2HgI4"> <PDBx:ha_ampl>121</PDBx:ha_ampl> <PDBx:loc>73</PDBx:loc> </PDBx:phasing_MIR_der_shell> <PDBx:phasing_MIR_der_shell d_res_high="5.2" d_res_low="6.4" der_id="K2HgI4"> <PDBx:ha_ampl>95</PDBx:ha_ampl> <PDBx:loc>61</PDBx:loc> </PDBx:phasing_MIR_der_shell> <PDBx:phasing_MIR_der_shell d_res_high="4.4" d_res_low="5.2" der_id="K2HgI4"> <PDBx:ha_ampl>80</PDBx:ha_ampl> <PDBx:loc>60</PDBx:loc> </PDBx:phasing_MIR_der_shell> <PDBx:phasing_MIR_der_shell d_res_high="3.8" d_res_low="4.4" der_id="K2HgI4"> <PDBx:ha_ampl>73</PDBx:ha_ampl> <PDBx:loc>63</PDBx:loc> </PDBx:phasing_MIR_der_shell> <PDBx:phasing_MIR_der_shell d_res_high="3.4" d_res_low="3.8" der_id="K2HgI4"> <PDBx:ha_ampl>68</PDBx:ha_ampl> <PDBx:loc>57</PDBx:loc> </PDBx:phasing_MIR_der_shell> <PDBx:phasing_MIR_der_shell d_res_high="3.0" d_res_low="3.4" der_id="K2HgI4"> <PDBx:ha_ampl>63</PDBx:ha_ampl> <PDBx:loc>46</PDBx:loc> </PDBx:phasing_MIR_der_shell> <PDBx:phasing_MIR_der_shell d_res_high="3.0" d_res_low="15.0" der_id="K2HgI4"> <PDBx:ha_ampl>79</PDBx:ha_ampl> <PDBx:loc>58</PDBx:loc> </PDBx:phasing_MIR_der_shell> <PDBx:phasing_MIR_der_shell d_res_high="8.3" d_res_low="15.0" der_id="K3IrCl6"> <PDBx:ha_ampl>33</PDBx:ha_ampl> <PDBx:loc>27</PDBx:loc> </PDBx:phasing_MIR_der_shell> <PDBx:phasing_MIR_der_shell d_res_high="6.4" d_res_low="8.3" der_id="K3IrCl6"> <PDBx:ha_ampl>40</PDBx:ha_ampl> <PDBx:loc>23</PDBx:loc> </PDBx:phasing_MIR_der_shell> <PDBx:phasing_MIR_der_shell d_res_high="5.2" d_res_low="6.4" der_id="K3IrCl6"> <PDBx:ha_ampl>31</PDBx:ha_ampl> <PDBx:loc>22</PDBx:loc> </PDBx:phasing_MIR_der_shell> <PDBx:phasing_MIR_der_shell d_res_high="4.4" d_res_low="5.2" der_id="K3IrCl6"> <PDBx:ha_ampl>27</PDBx:ha_ampl> <PDBx:loc>23</PDBx:loc> </PDBx:phasing_MIR_der_shell> <PDBx:phasing_MIR_der_shell d_res_high="3.8" d_res_low="4.4" der_id="K3IrCl6"> <PDBx:ha_ampl>22</PDBx:ha_ampl> <PDBx:loc>23</PDBx:loc> </PDBx:phasing_MIR_der_shell> <PDBx:phasing_MIR_der_shell d_res_high="3.4" d_res_low="3.8" der_id="K3IrCl6"> <PDBx:ha_ampl>19</PDBx:ha_ampl> <PDBx:loc>20</PDBx:loc> </PDBx:phasing_MIR_der_shell> <PDBx:phasing_MIR_der_shell d_res_high="3.0" d_res_low="3.4" der_id="K3IrCl6"> <PDBx:ha_ampl>16</PDBx:ha_ampl> <PDBx:loc>20</PDBx:loc> </PDBx:phasing_MIR_der_shell> <PDBx:phasing_MIR_der_shell d_res_high="3.0" d_res_low="15.0" der_id="K3IrCl6"> <PDBx:ha_ampl>23</PDBx:ha_ampl> <PDBx:loc>21</PDBx:loc> </PDBx:phasing_MIR_der_shell> </PDBx:phasing_MIR_der_shellCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 phasing_MIR_der_shellCategory This property indicates that datablock has a category holder phasing_MIR_der_shellCategory. phasing_MIR_der_shellCategory This property indicates that phasing_MIR_der_shellCategory. has a category phasing_MIR_der_shell. phasing_MIR_der_shellItem Abstract datatype property for phasing_MIR_der_shell items. reference_to_phasing_MIR_der_shell cross-reference to phasing_MIR_der_shell. referenced_by_phasing_MIR_der_shell cross-reference from phasing_MIR_der_shell. phasing_MIR_der_shell.R_cullis Residual factor R~cullis~ for centric reflections for this derivative in this shell. sum| |Fph~obs~ +/- Fp~obs~| - Fh~calc~ | R~cullis~ = ---------------------------------------- sum|Fph~obs~ - Fp~obs~| Fp~obs~ = the observed structure-factor amplitude of the native Fph~obs~ = the observed structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model sum is taken over the specified reflections Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G. & North, A. C. T. (1961). Proc. R. Soc. London Ser. A, 265, 15-38. phasing_MIR_der_shell.R_kraut Residual factor R~kraut~ for general reflections for this derivative in this shell. sum|Fph~obs~ - Fph~calc~| R~kraut~ = ------------------------- sum|Fph~obs~| Fph~obs~ = the observed structure-factor amplitude of the derivative Fph~calc~ = the calculated structure-factor amplitude of the derivative sum is taken over the specified reflections Ref: Kraut, J., Sieker, L. C., High, D. F. & Freer, S. T. (1962). Proc. Natl Acad. Sci. USA, 48, 1417-1424. phasing_MIR_der_shell.fom The mean value of the figure of merit m for reflections for this derivative in this shell. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~alpha~ = the probability that the phase angle alpha is correct int is taken over the range alpha = 0 to 2 pi. phasing_MIR_der_shell.ha_ampl The mean heavy-atom amplitude for reflections for this derivative in this shell. phasing_MIR_der_shell.loc The mean lack-of-closure error loc for reflections for this derivative in this shell. loc = sum|Fph~obs~ - Fph~calc~| Fph~obs~ = the observed structure-factor amplitude of the derivative Fph~calc~ = the calculated structure-factor amplitude of the derivative sum is taken over the specified reflections phasing_MIR_der_shell.pdbx_R_cullis_acentric record R Cullis obtained from acentric data for each derivative, but broken into resolution shells phasing_MIR_der_shell.pdbx_R_cullis_centric record R Cullis obtained from centric data for each derivative, but broken into resolution shells phasing_MIR_der_shell.pdbx_R_kraut_acentric record R Kraut obtained from acentric data for each derivative, but broken into resolution shells phasing_MIR_der_shell.pdbx_R_kraut_centric record R Kraut obtained from centric data for each derivative, but broken into resolution shells phasing_MIR_der_shell.pdbx_fom_acentric record figure of merit obtained from acentric data for each derivative, but broken into resolution shells phasing_MIR_der_shell.pdbx_fom_centric record figure of merit obtained from centric data for each derivative, but broken into resolution shells phasing_MIR_der_shell.pdbx_loc_acentric record lack of closure obtained from acentric data for each derivative, but broken into resolution shells phasing_MIR_der_shell.pdbx_loc_centric record lack of closure obtained from centric data for each derivative, but broken into resolution shells phasing_MIR_der_shell.pdbx_power_acentric record phasing power obtained from acentric data for each derivative, but broken into resolution shells phasing_MIR_der_shell.pdbx_power_centric record phasing power obtained from centric data for each derivative, but broken into resolution shells phasing_MIR_der_shell.pdbx_reflns_acentric record number of acentric reflections used for phasing for each derivative, but broken into resolution shells phasing_MIR_der_shell.pdbx_reflns_centric record number of centric reflections used for phasing for each derivative, but broken into resolution shells phasing_MIR_der_shell.phase The mean of the phase values for reflections for this derivative in this shell. phasing_MIR_der_shell.power The mean phasing power P for reflections for this derivative in this shell. sum|Fh~calc~^2^| P = (----------------------------)^1/2^ sum|Fph~obs~ - Fph~calc~|^2^ Fph~obs~ = the observed structure-factor amplitude of the derivative Fph~calc~ = the calculated structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model sum is taken over the specified reflections phasing_MIR_der_shell.reflns The number of reflections in this shell. phasing_MIR_der_shell.d_res_high The lowest value for the interplanar spacings for the reflection data for this derivative in this shell. This is called the highest resolution. phasing_MIR_der_shell.d_res_low The highest value for the interplanar spacings for the reflection data for this derivative in this shell. This is called the lowest resolution. phasing_MIR_der_shell.der_id This data item is a pointer to attribute id in category phasing_MIR_der in the PHASING_MIR_DER category. 0 phasing_MIR_der_site Data items in the PHASING_MIR_DER_SITE category record details about the heavy-atom sites in an MIR phasing experiment. This list may contain information from a number of different derivatives; attribute der_id in category phasing_MIR_der_site indicates to which derivative a given record corresponds. (A derivative in this context does not necessarily equate with a data set; see the definition of the PHASING_MIR_DER category for a discussion of the meaning of derivative.) Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem. (1993), 268, 10728-10738] with occupancies converted from electrons to fractional. <PDBx:phasing_MIR_der_siteCategory> <PDBx:phasing_MIR_der_site der_id="KAu(CN)2" id="1"> <PDBx:B_iso>33.0</PDBx:B_iso> <PDBx:atom_type_symbol>Au</PDBx:atom_type_symbol> <PDBx:fract_x>0.082</PDBx:fract_x> <PDBx:fract_y>0.266</PDBx:fract_y> <PDBx:fract_z>0.615</PDBx:fract_z> <PDBx:occupancy>0.40</PDBx:occupancy> </PDBx:phasing_MIR_der_site> <PDBx:phasing_MIR_der_site der_id="KAu(CN)2" id="2"> <PDBx:B_iso>25.9</PDBx:B_iso> <PDBx:atom_type_symbol>Au</PDBx:atom_type_symbol> <PDBx:fract_x>0.607</PDBx:fract_x> <PDBx:fract_y>0.217</PDBx:fract_y> <PDBx:fract_z>0.816</PDBx:fract_z> <PDBx:occupancy>0.03</PDBx:occupancy> </PDBx:phasing_MIR_der_site> <PDBx:phasing_MIR_der_site der_id="KAu(CN)2" id="3"> <PDBx:B_iso>15.7</PDBx:B_iso> <PDBx:atom_type_symbol>Au</PDBx:atom_type_symbol> <PDBx:fract_x>0.263</PDBx:fract_x> <PDBx:fract_y>0.782</PDBx:fract_y> <PDBx:fract_z>0.906</PDBx:fract_z> <PDBx:occupancy>0.02</PDBx:occupancy> </PDBx:phasing_MIR_der_site> <PDBx:phasing_MIR_der_site der_id="K2HgI4" id="1"> <PDBx:B_iso>33.7</PDBx:B_iso> <PDBx:atom_type_symbol>Hg</PDBx:atom_type_symbol> <PDBx:fract_x>0.048</PDBx:fract_x> <PDBx:fract_y>0.286</PDBx:fract_y> <PDBx:fract_z>0.636</PDBx:fract_z> <PDBx:occupancy>0.63</PDBx:occupancy> </PDBx:phasing_MIR_der_site> <PDBx:phasing_MIR_der_site der_id="K2HgI4" id="2"> <PDBx:B_iso>36.7</PDBx:B_iso> <PDBx:atom_type_symbol>Hg</PDBx:atom_type_symbol> <PDBx:fract_x>0.913</PDBx:fract_x> <PDBx:fract_y>0.768</PDBx:fract_y> <PDBx:fract_z>0.889</PDBx:fract_z> <PDBx:occupancy>0.34</PDBx:occupancy> </PDBx:phasing_MIR_der_site> <PDBx:phasing_MIR_der_site der_id="K2HgI4" id="3"> <PDBx:B_iso>24.2</PDBx:B_iso> <PDBx:atom_type_symbol>Hg</PDBx:atom_type_symbol> <PDBx:fract_x>0.974</PDBx:fract_x> <PDBx:fract_y>0.455</PDBx:fract_y> <PDBx:fract_z>0.974</PDBx:fract_z> <PDBx:occupancy>0.23</PDBx:occupancy> </PDBx:phasing_MIR_der_site> <PDBx:phasing_MIR_der_site der_id="K2HgI4" id="4"> <PDBx:B_iso>14.7</PDBx:B_iso> <PDBx:atom_type_symbol>Hg</PDBx:atom_type_symbol> <PDBx:fract_x>0.903</PDBx:fract_x> <PDBx:fract_y>0.836</PDBx:fract_y> <PDBx:fract_z>0.859</PDBx:fract_z> <PDBx:occupancy>0.28</PDBx:occupancy> </PDBx:phasing_MIR_der_site> <PDBx:phasing_MIR_der_site der_id="K2HgI4" id="5"> <PDBx:B_iso>6.4</PDBx:B_iso> <PDBx:atom_type_symbol>Hg</PDBx:atom_type_symbol> <PDBx:fract_x>0.489</PDBx:fract_x> <PDBx:fract_y>0.200</PDBx:fract_y> <PDBx:fract_z>0.885</PDBx:fract_z> <PDBx:occupancy>0.07</PDBx:occupancy> </PDBx:phasing_MIR_der_site> <PDBx:phasing_MIR_der_site der_id="K2HgI4" id="6"> <PDBx:B_iso>32.9</PDBx:B_iso> <PDBx:atom_type_symbol>Hg</PDBx:atom_type_symbol> <PDBx:fract_x>0.162</PDBx:fract_x> <PDBx:fract_y>0.799</PDBx:fract_y> <PDBx:fract_z>0.889</PDBx:fract_z> <PDBx:occupancy>0.07</PDBx:occupancy> </PDBx:phasing_MIR_der_site> <PDBx:phasing_MIR_der_site der_id="K3IrCl6" id="1"> <PDBx:B_iso>40.8</PDBx:B_iso> <PDBx:atom_type_symbol>Ir</PDBx:atom_type_symbol> <PDBx:fract_x>0.209</PDBx:fract_x> <PDBx:fract_y>0.739</PDBx:fract_y> <PDBx:fract_z>0.758</PDBx:fract_z> <PDBx:occupancy>0.26</PDBx:occupancy> </PDBx:phasing_MIR_der_site> <PDBx:phasing_MIR_der_site der_id="K3IrCl6" id="2"> <PDBx:B_iso>24.9</PDBx:B_iso> <PDBx:atom_type_symbol>Ir</PDBx:atom_type_symbol> <PDBx:fract_x>0.279</PDBx:fract_x> <PDBx:fract_y>0.613</PDBx:fract_y> <PDBx:fract_z>0.752</PDBx:fract_z> <PDBx:occupancy>0.05</PDBx:occupancy> </PDBx:phasing_MIR_der_site> </PDBx:phasing_MIR_der_siteCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 phasing_MIR_der_siteCategory This property indicates that datablock has a category holder phasing_MIR_der_siteCategory. phasing_MIR_der_siteCategory This property indicates that phasing_MIR_der_siteCategory. has a category phasing_MIR_der_site. phasing_MIR_der_siteItem Abstract datatype property for phasing_MIR_der_site items. reference_to_phasing_MIR_der_site cross-reference to phasing_MIR_der_site. referenced_by_phasing_MIR_der_site cross-reference from phasing_MIR_der_site. phasing_MIR_der_site.B_iso Isotropic displacement parameter for this heavy-atom site in this derivative. phasing_MIR_der_site.B_iso_esd The standard uncertainty (estimated standard deviation) of attribute B_iso in category phasing_MIR_der_site. phasing_MIR_der_site.Cartn_x The x coordinate of this heavy-atom position in this derivative specified as orthogonal angstroms. The orthogonal Cartesian axes are related to the cell axes as specified by the description given in attribute Cartn_transform_axes in category atom_sites. phasing_MIR_der_site.Cartn_x_esd The standard uncertainty (estimated standard deviation) of attribute Cartn_x in category phasing_MIR_der_site. phasing_MIR_der_site.Cartn_y The y coordinate of this heavy-atom position in this derivative specified as orthogonal angstroms. The orthogonal Cartesian axes are related to the cell axes as specified by the description given in attribute Cartn_transform_axes in category atom_sites. phasing_MIR_der_site.Cartn_y_esd The standard uncertainty (estimated standard deviation) of attribute Cartn_y in category phasing_MIR_der_site. phasing_MIR_der_site.Cartn_z The z coordinate of this heavy-atom position in this derivative specified as orthogonal angstroms. The orthogonal Cartesian axes are related to the cell axes as specified by the description given in attribute Cartn_transform_axes in category atom_sites. phasing_MIR_der_site.Cartn_z_esd The standard uncertainty (estimated standard deviation) of attribute Cartn_z in category phasing_MIR_der_site. phasing_MIR_der_site.atom_type_symbol This data item is a pointer to attribute symbol in category atom_type in the ATOM_TYPE category. The scattering factors referenced via this data item should be those used in the refinement of the heavy-atom data; in some cases this is the scattering factor for the single heavy atom, in other cases these are the scattering factors for an atomic cluster. phasing_MIR_der_site.details A description of special aspects of the derivative site. binds to His 117 minor site obtained from difference Fourier same as site 2 in the K2HgI4 derivative phasing_MIR_der_site.fract_x The x coordinate of this heavy-atom position in this derivative specified as a fraction of attribute length_a in category cell. phasing_MIR_der_site.fract_x_esd The standard uncertainty (estimated standard deviation) of attribute fract_x in category phasing_MIR_der_site. phasing_MIR_der_site.fract_y The y coordinate of this heavy-atom position in this derivative specified as a fraction of attribute length_b in category cell. phasing_MIR_der_site.fract_y_esd The standard uncertainty (estimated standard deviation) of attribute fract_y in category phasing_MIR_der_site. phasing_MIR_der_site.fract_z The z coordinate of this heavy-atom position in this derivative specified as a fraction of attribute length_c in category cell. phasing_MIR_der_site.fract_z_esd The standard uncertainty (estimated standard deviation) of attribute fract_z in category phasing_MIR_der_site. phasing_MIR_der_site.occupancy The fraction of the atom type present at this heavy-atom site in a given derivative. The sum of the occupancies of all the atom types at this site may not significantly exceed 1.0 unless it is a dummy site. phasing_MIR_der_site.occupancy_anom The relative anomalous occupancy of the atom type present at this heavy-atom site in a given derivative. This atom occupancy will probably be on an arbitrary scale. phasing_MIR_der_site.occupancy_anom_su The standard uncertainty (estimated standard deviation) of attribute occupancy_anom in category phasing_MIR_der_site. phasing_MIR_der_site.occupancy_iso The relative real isotropic occupancy of the atom type present at this heavy-atom site in a given derivative. This atom occupancy will probably be on an arbitrary scale. phasing_MIR_der_site.occupancy_iso_su The standard uncertainty (estimated standard deviation) of attribute occupancy_iso in category phasing_MIR_der_site. phasing_MIR_der_site.der_id This data item is a pointer to attribute id in category phasing_MIR_der in the PHASING_MIR_DER category. phasing_MIR_der_site.id The value of attribute id in category phasing_MIR_der_site must uniquely identify each site in each derivative in the PHASING_MIR_DER_SITE list. The atom identifiers need not be unique over all sites in all derivatives; they need only be unique for each site in each derivative. Note that this item need not be a number; it can be any unique identifier. 0 phasing_MIR_shell Data items in the PHASING_MIR_SHELL category record statistics for an isomorphous replacement phasing experiment.broken down into shells of resolution. Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem. (1993), 268, 10728-10738] with addition of an arbitrary low-resolution limit. <PDBx:phasing_MIR_shellCategory> <PDBx:phasing_MIR_shell d_res_high="8.3" d_res_low="15.0"> <PDBx:FOM>0.69</PDBx:FOM> <PDBx:reflns>80</PDBx:reflns> </PDBx:phasing_MIR_shell> <PDBx:phasing_MIR_shell d_res_high="6.4" d_res_low="8.3"> <PDBx:FOM>0.73</PDBx:FOM> <PDBx:reflns>184</PDBx:reflns> </PDBx:phasing_MIR_shell> <PDBx:phasing_MIR_shell d_res_high="5.2" d_res_low="6.4"> <PDBx:FOM>0.72</PDBx:FOM> <PDBx:reflns>288</PDBx:reflns> </PDBx:phasing_MIR_shell> <PDBx:phasing_MIR_shell d_res_high="4.4" d_res_low="5.2"> <PDBx:FOM>0.65</PDBx:FOM> <PDBx:reflns>406</PDBx:reflns> </PDBx:phasing_MIR_shell> <PDBx:phasing_MIR_shell d_res_high="3.8" d_res_low="4.4"> <PDBx:FOM>0.54</PDBx:FOM> <PDBx:reflns>554</PDBx:reflns> </PDBx:phasing_MIR_shell> <PDBx:phasing_MIR_shell d_res_high="3.4" d_res_low="3.8"> <PDBx:FOM>0.53</PDBx:FOM> <PDBx:reflns>730</PDBx:reflns> </PDBx:phasing_MIR_shell> <PDBx:phasing_MIR_shell d_res_high="3.0" d_res_low="3.4"> <PDBx:FOM>0.50</PDBx:FOM> <PDBx:reflns>939</PDBx:reflns> </PDBx:phasing_MIR_shell> </PDBx:phasing_MIR_shellCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 phasing_MIR_shellCategory This property indicates that datablock has a category holder phasing_MIR_shellCategory. phasing_MIR_shellCategory This property indicates that phasing_MIR_shellCategory. has a category phasing_MIR_shell. phasing_MIR_shellItem Abstract datatype property for phasing_MIR_shell items. reference_to_phasing_MIR_shell cross-reference to phasing_MIR_shell. referenced_by_phasing_MIR_shell cross-reference from phasing_MIR_shell. phasing_MIR_shell.FOM The mean value of the figure of merit m for reflections in this shell. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~alpha~ = the probability that the phase angle alpha is correct the integral is taken over the range alpha = 0 to 2 pi. phasing_MIR_shell.FOM_acentric The mean value of the figure of merit m for acentric reflections in this shell. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~a~ = the probability that the phase angle a is correct the integral is taken over the range alpha = 0 to 2 pi. phasing_MIR_shell.FOM_centric The mean value of the figure of merit m for centric reflections in this shell. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~a~ = the probability that the phase angle a is correct the integral is taken over the range alpha = 0 to 2 pi. phasing_MIR_shell.R_cullis Residual factor R~cullis~ for centric reflections in this shell. sum| |Fph~obs~ +/- Fp~obs~| - Fh~calc~ | R~cullis~ = ---------------------------------------- sum|Fph~obs~ - Fp~obs~| Fp~obs~ = the observed structure-factor amplitude of the native Fph~obs~ = the observed structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model sum is taken over the specified reflections Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G. & North, A. C. T. (1961). Proc. R. Soc. London Ser. A, 265, 15-38. phasing_MIR_shell.R_kraut Residual factor R~kraut~ for general reflections in this shell. sum|Fph~obs~ - Fph~calc~| R~kraut~ = ------------------------- sum|Fph~obs~| Fph~obs~ = the observed structure-factor amplitude of the derivative Fph~calc~ = the calculated structure-factor amplitude of the derivative sum is taken over the specified reflections Ref: Kraut, J., Sieker, L. C., High, D. F. & Freer, S. T. (1962). Proc. Natl Acad. Sci. USA, 48, 1417-1424. phasing_MIR_shell.loc The mean lack-of-closure error loc for reflections in this shell. loc = sum|Fph~obs~ - Fph~calc~| Fph~obs~ = the observed structure-factor amplitude of the derivative Fph~calc~ = the calculated structure-factor amplitude of the derivative sum is taken over the specified reflections phasing_MIR_shell.mean_phase The mean of the phase values for all reflections in this shell. phasing_MIR_shell.pdbx_R_cullis_acentric record R_Cullis from from acentric reflection for each shell. phasing_MIR_shell.pdbx_R_cullis_centric record R_Cullis from from centric reflection for each shell. phasing_MIR_shell.pdbx_R_kraut_acentric record R_kraut from from acentric reflection for each shell. phasing_MIR_shell.pdbx_R_kraut_centric record R_Kraut from from centric reflection for each shell. phasing_MIR_shell.pdbx_loc_acentric record lack of closure from acentric reflection for each shell. phasing_MIR_shell.pdbx_loc_centric record lack of closure from centric reflection for each shell. phasing_MIR_shell.pdbx_power_acentric record phasing power from acentric reflection for each shell. phasing_MIR_shell.pdbx_power_centric record phasing power from centric reflection for each shell. phasing_MIR_shell.power The mean phasing power P for reflections in this shell. sum|Fh~calc~^2^| P = (----------------------------)^1/2^ sum|Fph~obs~ - Fph~calc~|^2^ Fph~obs~ = the observed structure-factor amplitude of the derivative Fph~calc~ = the calculated structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model sum is taken over the specified reflections phasing_MIR_shell.reflns The number of reflections in this shell. phasing_MIR_shell.reflns_acentric The number of acentric reflections in this shell. phasing_MIR_shell.reflns_anomalous The number of anomalous reflections in this shell. phasing_MIR_shell.reflns_centric The number of centric reflections in this shell. phasing_MIR_shell.d_res_high The lowest value for the interplanar spacings for the reflection data in this shell. This is called the highest resolution. Note that the resolution limits of shells in the items attribute d_res_high in category phasing_MIR_shell and attribute d_res_low in category phasing_MIR_shell are independent of the resolution limits of shells in the items attribute d_res_high in category reflns_shell and attribute d_res_low in category reflns_shell. phasing_MIR_shell.d_res_low The highest value for the interplanar spacings for the reflection data in this shell. This is called the lowest resolution. Note that the resolution limits of shells in the items attribute d_res_high in category phasing_MIR_shell and attribute d_res_low in category phasing_MIR_shell are independent of the resolution limits of shells in the items attribute d_res_high in category reflns_shell and attribute d_res_low in category reflns_shell. 0 phasing_averaging Data items in the PHASING_AVERAGING category record details about the phasing of the structure where methods involving averaging of multiple observations of the molecule in the asymmetric unit are involved. Example 1 - hypothetical example. <PDBx:phasing_averagingCategory> <PDBx:phasing_averaging entry_id="EXAMHYPO"> <PDBx:details> The position of the threefold axis was redetermined every five cycles.</PDBx:details> <PDBx:method> Iterative threefold averaging alternating with phase extensions by 0.5 reciprocal lattice units per cycle.</PDBx:method> </PDBx:phasing_averaging> </PDBx:phasing_averagingCategory> 0 1 0 1 1 phasing_averagingCategory This property indicates that datablock has a category holder phasing_averagingCategory. phasing_averagingCategory This property indicates that phasing_averagingCategory. has a category phasing_averaging. phasing_averagingItem Abstract datatype property for phasing_averaging items. reference_to_phasing_averaging cross-reference to phasing_averaging. referenced_by_phasing_averaging cross-reference from phasing_averaging. phasing_averaging.details A description of special aspects of the averaging process. phasing_averaging.method A description of the phase-averaging phasing method used to phase this structure. Note that this is not the computer program used, which is described in the SOFTWARE category, but rather the method itself. This data item should be used to describe significant methodological options used within the phase-averaging program. phasing_averaging.entry_id This data item is a pointer to attribute id in category entry in the ENTRY category. 0 phasing_isomorphous Data items in the PHASING_ISOMORPHOUS category record details about the phasing of the structure where a model isomorphous to the structure being phased was used to generate the initial phases. Example 1 - based on PDB entry 4PHV and laboratory records for the structure corresponding to PDB entry 4PHV. <PDBx:phasing_isomorphousCategory> <PDBx:phasing_isomorphous entry_id="1ABC"> <PDBx:details> The inhibitor and all solvent atoms were removed from the parent structure before beginning refinement. All static disorder present in the parent structure was also removed.</PDBx:details> <PDBx:parent>PDB entry 5HVP</PDBx:parent> </PDBx:phasing_isomorphous> </PDBx:phasing_isomorphousCategory> 0 1 0 1 0 1 1 phasing_isomorphousCategory This property indicates that datablock has a category holder phasing_isomorphousCategory. phasing_isomorphousCategory This property indicates that phasing_isomorphousCategory. has a category phasing_isomorphous. phasing_isomorphousItem Abstract datatype property for phasing_isomorphous items. reference_to_phasing_isomorphous cross-reference to phasing_isomorphous. referenced_by_phasing_isomorphous cross-reference from phasing_isomorphous. phasing_isomorphous.details A description of special aspects of the isomorphous phasing. Residues 13-18 were eliminated from the starting model as it was anticipated that binding of the inhibitor would cause a structural rearrangement in this part of the structure. phasing_isomorphous.method A description of the isomorphous-phasing method used to phase this structure. Note that this is not the computer program used, which is described in the SOFTWARE category, but rather the method itself. This data item should be used to describe significant methodological options used within the isomorphous phasing program. Iterative threefold averaging alternating with phase extension by 0.5 reciprocal lattice units per cycle. phasing_isomorphous.parent Reference to the structure used to generate starting phases if the structure referenced in this data block was phased by virtue of being isomorphous to a known structure (e.g. a mutant that crystallizes in the same space group as the wild-type protein.) phasing_isomorphous.entry_id This data item is a pointer to attribute id in category entry in the ENTRY category. 0 phasing_set Data items in the PHASING_SET category record details about the data sets used in a phasing experiment. A given data set may be used in a number of different ways; for instance, a single data set could be used both as an isomorphous derivative and as a component of a multiple-wavelength calculation. This category establishes identifiers for each data set and permits the archiving of a subset of experimental information for each data set (cell constants, wavelength, temperature etc.). This and related categories of data items are provided so that derivative intensity and phase information can be stored in the same data block as the information for the refined structure. If all the possible experimental information for each data set (raw data sets, crystal growth conditions etc.) is to be archived, these data items should be recorded in a separate data block. Example 1 - based on laboratory records for an Hg/Pt derivative of protein NS1. <PDBx:phasing_setCategory> <PDBx:phasing_set id="NS1-96"> <PDBx:cell_angle_alpha>90.0</PDBx:cell_angle_alpha> <PDBx:cell_angle_beta>90.0</PDBx:cell_angle_beta> <PDBx:cell_angle_gamma>90.0</PDBx:cell_angle_gamma> <PDBx:cell_length_a>38.63</PDBx:cell_length_a> <PDBx:cell_length_b>38.63</PDBx:cell_length_b> <PDBx:cell_length_c>82.88</PDBx:cell_length_c> <PDBx:detector_specific>RXII</PDBx:detector_specific> <PDBx:detector_type>image plate</PDBx:detector_type> <PDBx:radiation_wavelength>1.5145</PDBx:radiation_wavelength> </PDBx:phasing_set> </PDBx:phasing_setCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 1 0 1 0 1 0 1 0 1 1 phasing_setCategory This property indicates that datablock has a category holder phasing_setCategory. phasing_setCategory This property indicates that phasing_setCategory. has a category phasing_set. phasing_setItem Abstract datatype property for phasing_set items. reference_to_phasing_set cross-reference to phasing_set. referenced_by_phasing_set cross-reference from phasing_set. phasing_set.cell_angle_alpha Unit-cell angle alpha for this data set in degrees. phasing_set.cell_angle_beta Unit-cell angle beta for this data set in degrees. phasing_set.cell_angle_gamma Unit-cell angle gamma for this data set in degrees. phasing_set.cell_length_a Unit-cell length a for this data set in angstroms. phasing_set.cell_length_b Unit-cell length b for this data set in angstroms. phasing_set.cell_length_c Unit-cell length c for this data set in angstroms. phasing_set.detector_specific The particular radiation detector. In general, this will be a manufacturer, description, model number or some combination of these. Siemens model x Kodak XG MAR Research model y phasing_set.detector_type The general class of the radiation detector. multiwire imaging plate CCD film phasing_set.pdbx_d_res_high The smallest value in angstroms for the interplanar spacings for the reflections in this shell. This is called the highest resolution. phasing_set.pdbx_d_res_low The highest value in angstroms for the interplanar spacings for the reflections in this shell. This is called the lowest resolution. phasing_set.pdbx_temp_details The value of attribute pdbx_temp_details in category phasing_set describes any special details about the data collection temperature for this phasing data set. phasing_set.radiation_source_specific The particular source of radiation. In general, this will be a manufacturer, description, or model number (or some combination of these) for laboratory sources and an institution name and beamline name for synchrotron sources. Rigaku RU200 Philips fine focus Mo NSLS beamline X8C phasing_set.radiation_wavelength The mean wavelength of the radiation used to measure this data set. phasing_set.temp The temperature in kelvins at which the data set was measured. phasing_set.id The value of attribute id in category phasing_set must uniquely identify a record in the PHASING_SET list. Note that this item need not be a number; it can be any unique identifier. KAu(CN)2 K2HgI4 0 phasing_set_refln Data items in the PHASING_SET_REFLN category record the values of the measured structure factors used in a phasing experiment. This list may contain information from a number of different data sets; attribute set_id in category phasing_set_refln indicates the data set to which a given record corresponds. Example 1 - based on laboratory records for the 15,15,32 reflection of an Hg/Pt derivative of protein NS1. <PDBx:phasing_set_reflnCategory> <PDBx:phasing_set_refln index_h="15" index_k="15" index_l="32" set_id="NS1-96"> <PDBx:F_meas_au>181.79</PDBx:F_meas_au> <PDBx:F_meas_sigma_au>3.72</PDBx:F_meas_sigma_au> </PDBx:phasing_set_refln> </PDBx:phasing_set_reflnCategory> 0 1 0 1 0 1 0 1 1 1 1 1 phasing_set_reflnCategory This property indicates that datablock has a category holder phasing_set_reflnCategory. phasing_set_reflnCategory This property indicates that phasing_set_reflnCategory. has a category phasing_set_refln. phasing_set_reflnItem Abstract datatype property for phasing_set_refln items. reference_to_phasing_set_refln cross-reference to phasing_set_refln. referenced_by_phasing_set_refln cross-reference from phasing_set_refln. phasing_set_refln.F_meas The measured value of the structure factor for this reflection in this data set in electrons. phasing_set_refln.F_meas_au The measured value of the structure factor for this reflection in this data set in arbitrary units. phasing_set_refln.F_meas_sigma The standard uncertainty (estimated standard deviation) of attribute F_meas in category phasing_set_refln in electrons. phasing_set_refln.F_meas_sigma_au The standard uncertainty (estimated standard deviation) of attribute F_meas_au in category phasing_set_refln in arbitrary units. phasing_set_refln.index_h Miller index h of this reflection in this data set. phasing_set_refln.index_k Miller index k of this reflection in this data set. phasing_set_refln.index_l Miller index l of this reflection in this data set. phasing_set_refln.set_id This data item is a pointer to attribute id in category phasing_set in the PHASING_SET category. 0 publ Data items in the PUBL category are used when submitting a manuscript for publication. Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. <PDBx:publCategory> <PDBx:publ entry_id="1ABC"> <PDBx:section_abstract> The oxazolidinone ring is a shallow envelope conformation with the tert-butyl and iso-butyl groups occupying trans-positions with respect to the ring. The angles at the N atom sum to 356.2\&#37;, indicating a very small degree of pyramidalization at this atom. This is consistent with electron delocalization between the N atom and the carbonyl centre [N-C=O = 1.374(3)\&#37;A].</PDBx:section_abstract> <PDBx:section_title> trans-3-Benzoyl-2-(tert-butyl)-4-(iso-butyl)- 1,3-oxazolidin-5-one</PDBx:section_title> </PDBx:publ> </PDBx:publCategory> Example 2 - based on C~31~H~48~N~4~O~4~, reported by Coleman, Patrick, Andersen & Rettig [Acta Cryst. (1996), C52, 1525-1527]. <PDBx:publCategory> <PDBx:publ entry_id="1ABC"> <PDBx:section_title> Hemiasterlin methyl ester</PDBx:section_title> <PDBx:section_title_footnote> IUPAC name: methyl 2,5-dimethyl-4-{2-[3-methyl- 2-methylamino-3-(N-methylbenzo[b]pyrrol- 3-yl)butanamido]-3,3-dimethyl-N-methyl- butanamido}-2-hexenoate.</PDBx:section_title_footnote> </PDBx:publ> </PDBx:publCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 publCategory This property indicates that datablock has a category holder publCategory. publCategory This property indicates that publCategory. has a category publ. publItem Abstract datatype property for publ items. reference_to_publ cross-reference to publ. referenced_by_publ cross-reference from publ. publ.contact_author The name and address of the author submitting the manuscript and data block. This is the person contacted by the journal editorial staff. It is preferable to use the separate data items _publ.contact_author_name and _publ.contact_author_address. Professor George Ferguson Department of Chemistry and Biochemistry University of Guelph Ontario Canada N1G 2W1 publ.contact_author_address The address of the author submitting the manuscript and data block. This is the person contacted by the journal editorial staff. Department of Chemistry and Biochemistry University of Guelph Ontario Canada N1G 2W1 publ.contact_author_email E-mail address in a form recognizable to international networks. The format of e-mail addresses is given in Section 3.4, Address Specification, of Internet Message Format, RFC 2822, P. Resnick (Editor), Network Standards Group, April 2001. name@host.domain.country uur5@banjo.bitnet publ.contact_author_fax Facsimile telephone number of the author submitting the manuscript and data block. The recommended style starts with the international dialing prefix, followed by the area code in parentheses, followed by the local number with no spaces. The earlier convention of including the international dialing prefix in parentheses is no longer recommended. 12(34)9477330 12()349477330 publ.contact_author_name The name of the author submitting the manuscript and data block. This is the person contacted by the journal editorial staff. Professor George Ferguson publ.contact_author_phone Telephone number of the author submitting the manuscript and data block. The recommended style starts with the international dialing prefix, followed by the area code in parentheses, followed by the local number and any extension number prefixed by 'x', with no spaces. The earlier convention of including the international dialing prefix in parentheses is no longer recommended. 12(34)9477330 12()349477330 12(34)9477330x5543 publ.contact_letter A letter submitted to the journal editor by the contact author. publ.manuscript_creation A description of the word-processor package and computer used to create the word-processed manuscript stored as attribute manuscript_processed in category publ. Tex file created by FrameMaker on a Sun 3/280 publ.manuscript_processed The full manuscript of a paper (excluding possibly the figures and the tables) output in ASCII characters from a word processor. Information about the generation of this data item must be specified in the data item attribute manuscript_creation in category publ. publ.manuscript_text The full manuscript of a paper (excluding figures and possibly the tables) output as standard ASCII text. FA FI FO FM CI CO CM EI EO EM AD SC The category of paper submitted. For submission to Acta Crystallographica Section C or Acta Crystallographica Section E, ONLY the codes indicated for use with these journals should be used. publ.requested_coeditor_name The name of the co-editor whom the authors would like to handle the submitted manuscript. publ.requested_journal The name of the journal to which the manuscript is being submitted. publ.section_abstract The abstract section of a manuscript if the manuscript is submitted in parts. As an alternative see attribute manuscript_text in category publ and attribute manuscript_processed in category publ. publ.section_acknowledgements The acknowledgements section of a manuscript if the manuscript is submitted in parts. As an alternative see attribute manuscript_text in category publ and attribute manuscript_processed in category publ. publ.section_comment The comment section of a manuscript if the manuscript is submitted in parts. As an alternative see attribute manuscript_text in category publ and attribute manuscript_processed in category publ. publ.section_discussion The discussion section of a manuscript if the manuscript is submitted in parts. As an alternative see attribute manuscript_text in category publ and attribute manuscript_processed in category publ. publ.section_experimental The experimental section of a manuscript if the manuscript is submitted in parts. As an alternative see attribute manuscript_text in category publ and attribute manuscript_processed. in category publ The _publ.section_exptl_prep, _publ.section_exptl_solution and attribute section_exptl_refinement in category publ items are preferred for separating the chemical preparation, structure solution and refinement aspects of the description of the experiment. publ.section_exptl_prep The experimental preparation section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed. publ.section_exptl_refinement The experimental refinement section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed. publ.section_exptl_solution The experimental solution section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed. publ.section_figure_captions The figure captions section of a manuscript if the manuscript is submitted in parts. As an alternative see attribute manuscript_text in category publ and attribute manuscript_processed in category publ. publ.section_introduction The introduction section of a manuscript if the manuscript is submitted in parts. As an alternative see attribute manuscript_text in category publ and attribute manuscript_processed in category publ. publ.section_references The references section of a manuscript if the manuscript is submitted in parts. As an alternative see attribute manuscript_text in category publ and attribute manuscript_processed in category publ. publ.section_synopsis The synopsis section of a manuscript if the manuscript is submitted in parts. As an alternative see attribute manuscript_text in category publ and attribute manuscript_processed in category publ. publ.section_table_legends The table legends section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed. publ.section_title The title of a manuscript if the manuscript is submitted in parts. As an alternative see attribute manuscript_text in category publ and attribute manuscript_processed in category publ. publ.section_title_footnote The footnote to the title of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed. publ.entry_id This data item is a pointer to attribute id in category entry in the ENTRY category. 0 publ_author Data items in the PUBL_AUTHOR category record details of the authors of a manuscript submitted for publication. Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. <PDBx:publ_authorCategory> <PDBx:publ_author name="Willis, Anthony C."> <PDBx:address> Research School of Chemistry Australian National University GPO Box 4 Canberra, A.C.T. Australia 2601</PDBx:address> </PDBx:publ_author> </PDBx:publ_authorCategory> 0 1 0 1 0 1 0 1 1 publ_authorCategory This property indicates that datablock has a category holder publ_authorCategory. publ_authorCategory This property indicates that publ_authorCategory. has a category publ_author. publ_authorItem Abstract datatype property for publ_author items. reference_to_publ_author cross-reference to publ_author. referenced_by_publ_author cross-reference from publ_author. publ_author.address The address of a publication author. If there is more than one author this is looped with attribute name in category publ_author. Department Institute Street City and postcode COUNTRY publ_author.email The e-mail address of a publication author. If there is more than one author, this will be looped with attribute name. in category publ_author The format of e-mail addresses is given in Section 3.4, Address Specification, of Internet Message Format, RFC 2822, P. Resnick (Editor), Network Standards Group, April 2001. name@host.domain.country bm@iucr.org publ_author.footnote A footnote accompanying an author's name in the list of authors of a paper. Typically indicates sabbatical address, additional affiliations or date of decease. On leave from U. Western Australia Also at Department of Biophysics publ_author.id_iucr Identifier in the IUCr contact database of a publication author. This identifier may be available from the World Directory of Crystallographers (http://wdc.iucr.org). 2985 publ_author.name The name of a publication author. If there are multiple authors this will be looped with attribute address in category publ_author. The family name(s), followed by a comma and including any dynastic components, precedes the first names or initials. Bleary, Percival R. O'Neil, F.K. Van den Bossche, G. Yang, D.-L. Simonov, Yu.A 0 publ_body Data items in the PUBL_BODY category permit the labelling of different text sections within the body of a paper. Note that these should not be used in a paper which has a standard format with sections tagged by specific data names (such as in Acta Crystallographica Section C). Typically, each journal will supply a list of the specific items it requires in its Notes for Authors. Example 1 - based on a paper by R. Restori & D. Schwarzenbach [Acta Cryst. (1996), A52, 369-378]. <PDBx:publ_bodyCategory> <PDBx:publ_body element="section" label="1"> <PDBx:contents> X-ray diffraction from a crystalline material provides information on the thermally and spatially averaged electron density in the crystal...</PDBx:contents> <PDBx:format>cif</PDBx:format> <PDBx:title>Introduction</PDBx:title> </PDBx:publ_body> <PDBx:publ_body element="section" label="2"> <PDBx:contents> In the rigid-atom approximation, the dynamic electron density of an atom is described by the convolution product of the static atomic density and a probability density function, $\rho_{dyn}(\bf r) = \rho_{stat}(\bf r) * P(\bf r). \eqno(1)$</PDBx:contents> <PDBx:format>tex</PDBx:format> <PDBx:title>Theory</PDBx:title> </PDBx:publ_body> </PDBx:publ_bodyCategory> Example 2 - based on a paper by R. J. Papoular, Y. Vekhter & P. Coppens [Acta Cryst. (1996), A52, 397-407]. <PDBx:publ_bodyCategory> <PDBx:publ_body element="section" label="3"> <PDBx:contents xsi:nil="true" /> <PDBx:title> The two-channel method for retrieval of the deformation electron density</PDBx:title> </PDBx:publ_body> <PDBx:publ_body element="subsection" label="3.1"> <PDBx:contents> As the wide dynamic range involved in the total electron density...</PDBx:contents> <PDBx:title>The two-channel entropy S[\D\r(r)]</PDBx:title> </PDBx:publ_body> <PDBx:publ_body element="subsection" label="3.2"> <PDBx:contents xsi:nil="true" /> <PDBx:title>Uniform vs informative prior model densities</PDBx:title> </PDBx:publ_body> <PDBx:publ_body element="subsubsection" label="3.2.1"> <PDBx:contents> Straightforward algebra leads to expressions analogous to...</PDBx:contents> <PDBx:title>Use of uniform models</PDBx:title> </PDBx:publ_body> </PDBx:publ_bodyCategory> 0 1 0 1 0 1 1 1 publ_bodyCategory This property indicates that datablock has a category holder publ_bodyCategory. publ_bodyCategory This property indicates that publ_bodyCategory. has a category publ_body. publ_bodyItem Abstract datatype property for publ_body items. reference_to_publ_body cross-reference to publ_body. referenced_by_publ_body cross-reference from publ_body. publ_body.contents A text section of a paper. ascii cif latex sgml tex troff Code indicating the appropriate typesetting conventions for accented characters and special symbols in the text section. publ_body.title Title of the associated section of text. section subsection subsubsection appendix footnote The functional role of the associated text section. publ_body.label Code identifying the section of text. 1 1.1 2.1.3 0 publ_manuscript_incl Data items in the PUBL_MANUSCRIPT_INCL category allow the authors of a manuscript submitted for publication to list data names that should be added to the standard request list used by the journal printing software. Example 1 - hypothetical example. <PDBx:publ_manuscript_inclCategory> <PDBx:publ_manuscript_incl entry_id="EXAMHYPO"> <PDBx:extra_defn>yes</PDBx:extra_defn> <PDBx:extra_info>to emphasise special sites</PDBx:extra_info> <PDBx:extra_item>_atom_site.symmetry_multiplicity</PDBx:extra_item> </PDBx:publ_manuscript_incl> <PDBx:publ_manuscript_incl entry_id="EXAMHYPO"> <PDBx:extra_defn>yes</PDBx:extra_defn> <PDBx:extra_info>rare material, unusual source</PDBx:extra_info> <PDBx:extra_item>_chemical.compound_source</PDBx:extra_item> </PDBx:publ_manuscript_incl> <PDBx:publ_manuscript_incl entry_id="EXAMHYPO"> <PDBx:extra_defn>yes</PDBx:extra_defn> <PDBx:extra_info>limited data is a problem here</PDBx:extra_info> <PDBx:extra_item>_reflns.d_resolution_high</PDBx:extra_item> </PDBx:publ_manuscript_incl> <PDBx:publ_manuscript_incl entry_id="EXAMHYPO"> <PDBx:extra_defn>no</PDBx:extra_defn> <PDBx:extra_info>unusual value for this material</PDBx:extra_info> <PDBx:extra_item>_crystal.magnetic_permeability</PDBx:extra_item> </PDBx:publ_manuscript_incl> </PDBx:publ_manuscript_inclCategory> 0 1 0 1 0 1 1 publ_manuscript_inclCategory This property indicates that datablock has a category holder publ_manuscript_inclCategory. publ_manuscript_inclCategory This property indicates that publ_manuscript_inclCategory. has a category publ_manuscript_incl. publ_manuscript_inclItem Abstract datatype property for publ_manuscript_incl items. reference_to_publ_manuscript_incl cross-reference to publ_manuscript_incl. referenced_by_publ_manuscript_incl cross-reference from publ_manuscript_incl. no n yes y Flags whether the corresponding data item marked for inclusion in a journal request list is a standard CIF definition or not. publ_manuscript_incl.extra_info A short note indicating the reason why the author wishes the corresponding data item marked for inclusion in the journal request list to be published. to emphasise very special sites rare material from unusual source the limited data is a problem here a new data quantity needed here publ_manuscript_incl.extra_item Specifies the inclusion of specific data into a manuscript which are not normally requested by the journal. The values of this item are the extra data names (which MUST be enclosed in single quotes) that will be added to the journal request list. _atom_site.symmetry_multiplicity _chemical.compound_source _reflns.d_resolution_high _crystal.magnetic_permeability publ_manuscript_incl.entry_id This data item is a pointer to attribute id in category entry in the ENTRY category. 0 refine Data items in the REFINE category record details about the structure-refinement parameters. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:refineCategory> <PDBx:refine entry_id="5HVP" pdbx_refine_id="X-RAY DIFFRACTION"> <PDBx:ls_R_factor_obs>0.176</PDBx:ls_R_factor_obs> <PDBx:ls_number_parameters>7032</PDBx:ls_number_parameters> <PDBx:ls_number_reflns_obs>12901</PDBx:ls_number_reflns_obs> <PDBx:ls_number_restraints>6609</PDBx:ls_number_restraints> <PDBx:ls_weighting_details> Sigdel model of Konnert-Hendrickson: Sigdel: Afsig + Bfsig*(sin(theta)/lambda-1/6) Afsig = 22.0, Bfsig = -150.0 at beginning of refinement Afsig = 15.5, Bfsig = -50.0 at end of refinement</PDBx:ls_weighting_details> <PDBx:ls_weighting_scheme>calc</PDBx:ls_weighting_scheme> </PDBx:refine> </PDBx:refineCategory> Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. <PDBx:refineCategory> <PDBx:refine entry_id="TOZ" pdbx_refine_id="X-RAY DIFFRACTION"> <PDBx:details>sfls:_F_calc_weight_full_matrix</PDBx:details> <PDBx:diff_density_max>.131</PDBx:diff_density_max> <PDBx:diff_density_min>-.108</PDBx:diff_density_min> <PDBx:ls_R_factor_all>.038</PDBx:ls_R_factor_all> <PDBx:ls_R_factor_obs>.034</PDBx:ls_R_factor_obs> <PDBx:ls_abs_structure_Flack>0</PDBx:ls_abs_structure_Flack> <PDBx:ls_abs_structure_details> The absolute configuration was assigned to agree with the known chirality at C3 arising from its precursor l-leucine.</PDBx:ls_abs_structure_details> <PDBx:ls_extinction_coef>3514</PDBx:ls_extinction_coef> <PDBx:ls_extinction_expression> Larson, A. C. (1970). &quot;Crystallographic Computing&quot;, edited by F. R. Ahmed. Eq. (22) p. 292. Copenhagen: Munksgaard.</PDBx:ls_extinction_expression> <PDBx:ls_extinction_method>Zachariasen</PDBx:ls_extinction_method> <PDBx:ls_goodness_of_fit_all>1.462</PDBx:ls_goodness_of_fit_all> <PDBx:ls_goodness_of_fit_obs>1.515</PDBx:ls_goodness_of_fit_obs> <PDBx:ls_hydrogen_treatment>refxyz except H332B noref</PDBx:ls_hydrogen_treatment> <PDBx:ls_matrix_type>full</PDBx:ls_matrix_type> <PDBx:ls_number_constraints>0</PDBx:ls_number_constraints> <PDBx:ls_number_parameters>272</PDBx:ls_number_parameters> <PDBx:ls_number_reflns_obs>1408</PDBx:ls_number_reflns_obs> <PDBx:ls_number_restraints>0</PDBx:ls_number_restraints> <PDBx:ls_shift_over_esd_max>.535</PDBx:ls_shift_over_esd_max> <PDBx:ls_shift_over_esd_mean>.044</PDBx:ls_shift_over_esd_mean> <PDBx:ls_structure_factor_coef>F</PDBx:ls_structure_factor_coef> <PDBx:ls_wR_factor_all>.044</PDBx:ls_wR_factor_all> <PDBx:ls_wR_factor_obs>.042</PDBx:ls_wR_factor_obs> <PDBx:ls_weighting_details>w=1/(\s^2^(F)+0.0004F^2^)</PDBx:ls_weighting_details> <PDBx:ls_weighting_scheme>calc</PDBx:ls_weighting_scheme> </PDBx:refine> </PDBx:refineCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 refineCategory This property indicates that datablock has a category holder refineCategory. refineCategory This property indicates that refineCategory. has a category refine. refineItem Abstract datatype property for refine items. reference_to_refine cross-reference to refine. referenced_by_refine cross-reference from refine. refine.B_iso_max The maximum isotropic displacement parameter (B value) found in the coordinate set. refine.B_iso_mean The mean isotropic displacement parameter (B value) for the coordinate set. refine.B_iso_min The minimum isotropic displacement parameter (B value) found in the coordinate set. refine.aniso_B11 The [1][1] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure. refine.aniso_B12 The [1][2] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure. refine.aniso_B13 The [1][3] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure. refine.aniso_B22 The [2][2] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure. refine.aniso_B23 The [2][3] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure. refine.aniso_B33 The [3][3] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure. refine.correlation_coeff_Fo_to_Fc The correlation coefficient between the observed and calculated structure factors for reflections included in the refinement. The correlation coefficient is scale-independent and gives an idea of the quality of the refined model. sum~i~(Fo~i~ Fc~i~ - <Fo><Fc>) R~corr~ = ------------------------------------------------------------ SQRT{sum~i~(Fo~i~)^2^-<Fo>^2^} SQRT{sum~i~(Fc~i~)^2^-<Fc>^2^} Fo = observed structure factors Fc = calculated structure factors <> denotes average value summation is over reflections included in the refinement refine.correlation_coeff_Fo_to_Fc_free The correlation coefficient between the observed and calculated structure factors for reflections not included in the refinement (free reflections). The correlation coefficient is scale-independent and gives an idea of the quality of the refined model. sum~i~(Fo~i~ Fc~i~ - <Fo><Fc>) R~corr~ = ------------------------------------------------------------ SQRT{sum~i~(Fo~i~)^2^-<Fo>^2^} SQRT{sum~i~(Fc~i~)^2^-<Fc>^2^} Fo = observed structure factors Fc = calculated structure factors <> denotes average value summation is over reflections not included in the refinement (free reflections) refine.details Description of special aspects of the refinement process. refine.diff_density_max The maximum value of the electron density in the final difference Fourier map. refine.diff_density_max_esd The standard uncertainty (estimated standard deviation) of attribute diff_density_max in category refine. refine.diff_density_min The minimum value of the electron density in the final difference Fourier map. refine.diff_density_min_esd The standard uncertainty (estimated standard deviation) of attribute diff_density_min in category refine. refine.diff_density_rms The root-mean-square-deviation of the electron density in the final difference Fourier map. This value is measured with respect to the arithmetic mean density and is derived from summations over each grid point in the asymmetric unit of the cell. This quantity is useful for assessing the significance of the values of _refine.diff_density_min and _refine.diff_density_max, and also for defining suitable contour levels. refine.diff_density_rms_esd The standard uncertainty (estimated standard deviation) of attribute diff_density_rms in category refine. refine.ls_R_Fsqd_factor_obs Residual factor R(Fsqd) for reflections that satisfy the resolution limits established by attribute ls_d_res_high in category refine and attribute ls_d_res_low in category refine and the observation limit established by attribute observed_criterion in category reflns, calculated on the squares of the observed and calculated structure-factor amplitudes. sum|F~obs~^2^ - F~calc~^2^| R(Fsqd) = --------------------------- sum|F~obs~^2^| F~obs~^2^ = squares of the observed structure-factor amplitudes F~calc~^2^ = squares of the calculated structure-factor amplitudes sum is taken over the specified reflections refine.ls_R_I_factor_obs Residual factor R(I) for reflections that satisfy the resolution limits established by attribute ls_d_res_high in category refine and attribute ls_d_res_low in category refine and the observation limit established by attribute observed_criterion in category reflns, calculated on the estimated reflection intensities. This is most often calculated in Rietveld refinements against powder data, where it is referred to as R~B~ or R~Bragg~. sum|I~obs~ - I~calc~| R(I) = --------------------- sum|I~obs~| I~obs~ = the net observed intensities I~calc~ = the net calculated intensities sum is taken over the specified reflections refine.ls_R_factor_R_free Residual factor R for reflections that satisfy the resolution limits established by attribute ls_d_res_high in category refine and attribute ls_d_res_low in category refine and the observation limit established by attribute observed_criterion in category reflns, and that were used as the test reflections (i.e. were excluded from the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in attribute R_free_details. in category reflns sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflections refine.ls_R_factor_R_free_error The estimated error in attribute ls_R_factor_R_free. in category refine The method used to estimate the error is described in the item attribute ls_R_factor_R_free_error_details in category refine. refine.ls_R_factor_R_free_error_details Special aspects of the method used to estimated the error in attribute ls_R_factor_R_free in category refine. refine.ls_R_factor_R_work Residual factor R for reflections that satisfy the resolution limits established by attribute ls_d_res_high in category refine and attribute ls_d_res_low in category refine and the observation limit established by attribute observed_criterion in category reflns, and that were used as the working reflections (i.e. were included in the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in attribute R_free_details. in category reflns attribute ls_R_factor_obs in category refine should not be confused with attribute ls_R_factor_R_work in category refine; the former reports the results of a refinement in which all observed reflections were used, the latter a refinement in which a subset of the observed reflections were excluded from refinement for the calculation of a 'free' R factor. However, it would be meaningful to quote both values if a 'free' R factor were calculated for most of the refinement, but all of the observed reflections were used in the final rounds of refinement; such a protocol should be explained in attribute details. in category refine sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflections refine.ls_R_factor_all Residual factor R for all reflections that satisfy the resolution limits established by attribute ls_d_res_high in category refine and attribute ls_d_res_low. in category refine sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflections refine.ls_R_factor_gt Residual factor for the reflections (with number given by attribute number_gt) in category reflns judged significantly intense (i.e. satisfying the threshold specified by attribute threshold_expression) in category reflns and included in the refinement. The reflections also satisfy the resolution limits established by attribute ls_d_res_high in category refine and attribute ls_d_res_low in category refine. This is the conventional R factor. See also attribute ls_wR_factor_ in category refine definitions. sum | F(obs) - F(calc) | R = ------------------------ sum | F(obs) | F(obs) = the observed structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the specified reflections refine.ls_R_factor_obs Residual factor R for reflections that satisfy the resolution limits established by attribute ls_d_res_high in category refine and attribute ls_d_res_low in category refine and the observation limit established by attribute observed_criterion. in category reflns attribute ls_R_factor_obs in category refine should not be confused with attribute ls_R_factor_R_work in category refine; the former reports the results of a refinement in which all observed reflections were used, the latter a refinement in which a subset of the observed reflections were excluded from refinement for the calculation of a 'free' R factor. However, it would be meaningful to quote both values if a 'free' R factor were calculated for most of the refinement, but all of the observed reflections were used in the final rounds of refinement; such a protocol should be explained in attribute details. in category refine sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflections refine.ls_abs_structure_Flack The measure of absolute structure (enantiomorph or polarity) as defined by Flack (1983). For centrosymmetric structures, the only permitted value, if the data name is present, is 'inapplicable', represented by '.' . For noncentrosymmetric structures the value must lie in the 99.97% Gaussian confidence interval -3u =< x =< 1 + 3u and a standard uncertainty (estimated standard deviation) u must be supplied. The item range of [0.0:1.0] is correctly interpreted as meaning (0.0 - 3u) =< x =< (1.0 + 3u). Ref: Flack, H. D. (1983). Acta Cryst. A39, 876-881. refine.ls_abs_structure_Flack_esd The standard uncertainty (estimated standard deviation) of attribute ls_abs_structure_Flack in category refine. refine.ls_abs_structure_Rogers The measure of absolute structure (enantiomorph or polarity) as defined by Rogers. The value must lie in the 99.97% Gaussian confidence interval -1 -3u =< \h =< 1 + 3u and a standard uncertainty (estimated standard deviation) u must be supplied. The item range of [-1.0, 1.0] is correctly interpreted as meaning (-1.0 - 3u) =< \h =< (1.0 + 3u). Ref: Rogers, D. (1981). Acta Cryst. A37, 734-741. refine.ls_abs_structure_Rogers_esd The standard uncertainty (estimated standard deviation) of attribute ls_abs_structure_Rogers in category refine. refine.ls_abs_structure_details The nature of the absolute structure and how it was determined. For example, this may describe the Friedel pairs used. refine.ls_d_res_high The smallest value for the interplanar spacings for the reflection data used in the refinement in angstroms. This is called the highest resolution. refine.ls_d_res_low The largest value for the interplanar spacings for the reflection data used in the refinement in angstroms. This is called the lowest resolution. refine.ls_extinction_coef The extinction coefficient used to calculate the correction factor applied to the structure-factor data. The nature of the extinction coefficient is given in the definitions of attribute ls_extinction_expression in category refine and attribute ls_extinction_method. in category refine For the 'Zachariasen' method it is the r* value; for the 'Becker-Coppens type 1 isotropic' method it is the 'g' value, and for 'Becker-Coppens type 2 isotropic' corrections it is the 'rho' value. Note that the magnitude of these values is usually of the order of 10000. Ref: Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30, 129-47, 148-153. Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. Larson, A. C. (1967). Acta Cryst. 23, 664-665. Zachariasen coefficient r* = 0.347 E04 3472 refine.ls_extinction_coef_esd The standard uncertainty (estimated standard deviation) of attribute ls_extinction_coef in category refine. refine.ls_extinction_expression A description of or reference to the extinction-correction equation used to apply the data item attribute ls_extinction_coef in category refine. This information must be sufficient to reproduce the extinction-correction factors applied to the structure factors. Larson, A. C. (1970). "Crystallographic Computing", edited by F. R. Ahmed. Eq. (22), p.292. Copenhagen: Munksgaard. refine.ls_extinction_method A description of the extinction-correction method applied. This description should include information about the correction method, either 'Becker-Coppens' or 'Zachariasen'. The latter is sometimes referred to as the 'Larson' method even though it employs Zachariasen's formula. The Becker-Coppens procedure is referred to as 'type 1' when correcting secondary extinction dominated by the mosaic spread; as 'type 2' when secondary extinction is dominated by particle size and includes a primary extinction component; and as 'mixed' when there is a mixture of types 1 and 2. For the Becker-Coppens method, it is also necessary to set the mosaic distribution as either 'Gaussian' or 'Lorentzian' and the nature of the extinction as 'isotropic' or 'anisotropic'. Note that if either the 'mixed' or 'anisotropic' corrections are applied, the multiple coefficients cannot be contained in *_extinction_coef and must be listed in attribute details. in category refine Ref: Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30, 129-147, 148-153. Zachariasen, W. H. (1967). Acta Cryst. 23, 558- 564. Larson, A. C. (1967). Acta Cryst. 23, 664-665. B-C type 2 Gaussian isotropic refine.ls_goodness_of_fit_all The least-squares goodness-of-fit parameter S for all data after the final cycle of refinement. Ideally, account should be taken of parameters restrained in the least-squares refinement. See also the definition of attribute ls_restrained_S_all. in category refine ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ S = ( ---------------------------- ) ( N~ref~ - N~param~ ) Y~obs~ = the observed coefficients (see attribute ls_structure_factor_coef) in category refine Y~calc~ = the calculated coefficients (see attribute ls_structure_factor_coef) in category refine w = the least-squares reflection weight [1/(e.s.d. squared)] N~ref~ = the number of reflections used in the refinement N~param~ = the number of refined parameters sum is taken over the specified reflections refine.ls_goodness_of_fit_all_esd The standard uncertainty (estimated standard deviation) of attribute ls_goodness_of_fit_all in category refine. refine.ls_goodness_of_fit_gt The least-squares goodness-of-fit parameter S for significantly intense reflections (see attribute threshold_expression) in category reflns after the final cycle of refinement. Ideally, account should be taken of parameters restrained in the least-squares refinement. See also attribute ls_restrained_S_ in category refine definitions. { sum { w [ Y(obs) - Y(calc) ]^2^ } }^1/2^ S = { ----------------------------------- } { Nref - Nparam } Y(obs) = the observed coefficients (see _refine_ls_structure_factor_coef) Y(calc) = the calculated coefficients (see _refine_ls_structure_factor_coef) w = the least-squares reflection weight [1/(u^2^)] u = standard uncertainty Nref = the number of reflections used in the refinement Nparam = the number of refined parameters and the sum is taken over the specified reflections refine.ls_goodness_of_fit_obs The least-squares goodness-of-fit parameter S for reflection data classified as 'observed' (see attribute observed_criterion) in category reflns after the final cycle of refinement. Ideally, account should be taken of parameters restrained in the least-squares refinement. See also the definition of attribute ls_restrained_S_obs. in category refine ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ S = ( ---------------------------- ) ( N~ref~ - N~param~ ) Y~obs~ = the observed coefficients (see attribute ls_structure_factor_coef) in category refine Y~calc~ = the calculated coefficients (see attribute ls_structure_factor_coef) in category refine w = the least-squares reflection weight [1/(e.s.d. squared)] N~ref~ = the number of reflections used in the refinement N~param~ = the number of refined parameters sum is taken over the specified reflections refine.ls_goodness_of_fit_obs_esd The standard uncertainty (estimated standard deviation) of attribute ls_goodness_of_fit_obs in category refine. refine.ls_goodness_of_fit_ref The least-squares goodness-of-fit parameter S for all reflections included in the refinement after the final cycle of refinement. Ideally, account should be taken of parameters restrained in the least-squares refinement. See also _refine_ls_restrained_S_ definitions. { sum | w | Y(obs) - Y(calc) |^2^ | }^1/2^ S = { ----------------------------------- } { Nref - Nparam } Y(obs) = the observed coefficients (see _refine_ls_structure_factor_coef) Y(calc) = the calculated coefficients (see _refine_ls_structure_factor_coef) w = the least-squares reflection weight [1/(u^2^)] u = standard uncertainty Nref = the number of reflections used in the refinement Nparam = the number of refined parameters and the sum is taken over the specified reflections refall refxyz refU noref constr mixed undef Treatment of hydrogen atoms in the least-squares refinement. full fullcycle atomblock userblock diagonal sparse Type of matrix used to accumulate the least-squares derivatives. refine.ls_number_constraints The number of constrained (non-refined or dependent) parameters in the least-squares process. These may be due to symmetry or any other constraint process (e.g. rigid-body refinement). See also _atom_site.constraints and _atom_site.refinement_flags. A general description of constraints may appear in attribute details in category refine. refine.ls_number_parameters The number of parameters refined in the least-squares process. If possible, this number should include some contribution from the restrained parameters. The restrained parameters are distinct from the constrained parameters (where one or more parameters are linearly dependent on the refined value of another). Least-squares restraints often depend on geometry or energy considerations and this makes their direct contribution to this number, and to the goodness-of-fit calculation, difficult to assess. refine.ls_number_reflns_R_free The number of reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by attribute observed_criterion in category reflns, and that were used as the test reflections (i.e. were excluded from the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in attribute R_free_details in category reflns. refine.ls_number_reflns_R_work The number of reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by attribute observed_criterion in category reflns, and that were used as the working reflections (i.e. were included in the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in attribute R_free_details in category reflns. refine.ls_number_reflns_all The number of reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low. refine.ls_number_reflns_obs The number of reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by attribute observed_criterion in category reflns. refine.ls_number_restraints The number of restrained parameters. These are parameters which are not directly dependent on another refined parameter. Restrained parameters often involve geometry or energy dependencies. See also _atom_site.constraints and _atom_site.refinement_flags. A general description of refinement constraints may appear in attribute details in category refine. refine.ls_percent_reflns_R_free The number of reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by attribute observed_criterion in category reflns, and that were used as the test reflections (i.e. were excluded from the refinement) when the refinement included the calculation of a 'free' R factor, expressed as a percentage of the number of geometrically observable reflections that satisfy the resolution limits. refine.ls_percent_reflns_obs The number of reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by attribute observed_criterion in category reflns, expressed as a percentage of the number of geometrically observable reflections that satisfy the resolution limits. refine.ls_redundancy_reflns_all The ratio of the total number of observations of the reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low to the number of crystallographically unique reflections that satisfy the same limits. refine.ls_redundancy_reflns_obs The ratio of the total number of observations of the reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by attribute observed_criterion in category reflns to the number of crystallographically unique reflections that satisfy the same limits. refine.ls_restrained_S_all The least-squares goodness-of-fit parameter S' for all reflections after the final cycle of least-squares refinement. This parameter explicitly includes the restraints applied in the least-squares process. See also the definition of attribute ls_goodness_of_fit_all. in category refine ( sum |w |Y~obs~ - Y~calc~|^2^| )^1/2^ ( + sum~r~|w~r~ |P~calc~ - P~targ~|^2^| ) S' = ( ------------------------------------- ) ( N~ref~ + N~restr~ - N~param~ ) Y~obs~ = the observed coefficients (see attribute ls_structure_factor_coef) in category refine Y~calc~ = the calculated coefficients (see attribute ls_structure_factor_coef) in category refine w = the least-squares reflection weight [1/(e.s.d. squared)] P~calc~ = the calculated restraint values P~targ~ = the target restraint values w~r~ = the restraint weight N~ref~ = the number of reflections used in the refinement (see attribute ls_number_reflns_obs) in category refine N~restr~ = the number of restraints (see attribute ls_number_restraints) in category refine N~param~ = the number of refined parameters (see attribute ls_number_parameters) in category refine sum is taken over the specified reflections sumr is taken over the restraints refine.ls_restrained_S_obs The least-squares goodness-of-fit parameter S' for reflection data classified as observed (see attribute observed_criterion) in category reflns after the final cycle of least-squares refinement. This parameter explicitly includes the restraints applied in the least-squares process. See also the definition of attribute ls_goodness_of_fit_obs. in category refine ( sum |w |Y~obs~ - Y~calc~|^2^| )^1/2^ ( + sum~r~|w~r~ |P~calc~ - P~targ~|^2^| ) S' = ( ------------------------------------- ) ( N~ref~ + N~restr~ - N~param~ ) Y~obs~ = the observed coefficients (see attribute ls_structure_factor_coef) in category refine Y~calc~ = the calculated coefficients (see attribute ls_structure_factor_coef) in category refine w = the least-squares reflection weight [1/(e.s.d. squared)] P~calc~ = the calculated restraint values P~targ~ = the target restraint values w~r~ = the restraint weight N~ref~ = the number of reflections used in the refinement (see attribute ls_number_reflns_obs) in category refine N~restr~ = the number of restraints (see attribute ls_number_restraints) in category refine N~param~ = the number of refined parameters (see attribute ls_number_parameters) in category refine sum is taken over the specified reflections sumr is taken over the restraints refine.ls_shift_over_esd_max The largest ratio of the final least-squares parameter shift to the final standard uncertainty (estimated standard deviation). refine.ls_shift_over_esd_mean The average ratio of the final least-squares parameter shift to the final standard uncertainty (estimated standard deviation). refine.ls_shift_over_su_max The largest ratio of the final least-squares parameter shift to the final standard uncertainty. refine.ls_shift_over_su_max_lt An upper limit for the largest ratio of the final least-squares parameter shift to the final standard uncertainty. This item is used when the largest value of the shift divided by the final standard uncertainty is too small to measure. refine.ls_shift_over_su_mean The average ratio of the final least-squares parameter shift to the final standard uncertainty. refine.ls_shift_over_su_mean_lt An upper limit for the average ratio of the final least-squares parameter shift to the final standard uncertainty. This item is used when the average value of the shift divided by the final standard uncertainty is too small to measure. F Fsqd Inet Structure-factor coefficient |F|, F^2^ or I used in the least- squares refinement process. refine.ls_wR_factor_R_free Weighted residual factor wR for reflections that satisfy the resolution limits established by attribute ls_d_res_high in category refine and attribute ls_d_res_low in category refine and the observation limit established by attribute observed_criterion in category reflns, and that were used as the test reflections (i.e. were excluded from the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in attribute R_free_details. in category reflns ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ wR = ( ---------------------------- ) ( sum|w Y~obs~^2^| ) Y~obs~ = the observed amplitude specified by attribute ls_structure_factor_coef in category refine Y~calc~ = the calculated amplitude specified by attribute ls_structure_factor_coef in category refine w = the least-squares weight sum is taken over the specified reflections refine.ls_wR_factor_R_work Weighted residual factor wR for reflections that satisfy the resolution limits established by attribute ls_d_res_high in category refine and attribute ls_d_res_low in category refine and the observation limit established by attribute observed_criterion in category reflns, and that were used as the working reflections (i.e. were included in the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in attribute R_free_details. in category reflns ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ wR = ( ---------------------------- ) ( sum|w Y~obs~^2^| ) Y~obs~ = the observed amplitude specified by attribute ls_structure_factor_coef in category refine Y~calc~ = the calculated amplitude specified by attribute ls_structure_factor_coef in category refine w = the least-squares weight sum is taken over the specified reflections refine.ls_wR_factor_all Weighted residual factor wR for all reflections that satisfy the resolution limits established by attribute ls_d_res_high in category refine and attribute ls_d_res_low. in category refine ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ wR = ( ---------------------------- ) ( sum|w Y~obs~^2^| ) Y~obs~ = the observed amplitude specified by attribute ls_structure_factor_coef in category refine Y~calc~ = the calculated amplitude specified by attribute ls_structure_factor_coef in category refine w = the least-squares weight sum is taken over the specified reflections refine.ls_wR_factor_obs Weighted residual factor wR for reflections that satisfy the resolution limits established by attribute ls_d_res_high in category refine and attribute ls_d_res_low in category refine and the observation limit established by attribute observed_criterion. in category reflns ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ wR = ( ---------------------------- ) ( sum|w Y~obs~^2^| ) Y~obs~ = the observed amplitude specified by attribute ls_structure_factor_coef in category refine Y~calc~ = the calculated amplitude specified by attribute ls_structure_factor_coef in category refine w = the least-squares weight sum is taken over the specified reflections refine.ls_weighting_details A description of special aspects of the weighting scheme used in least-squares refinement. Used to describe the weighting when the value of attribute ls_weighting_scheme in category refine is specified as 'calc'. Sigdel model of Konnert-Hendrickson: Sigdel = Afsig + Bfsig*(sin(theta)/lambda-1/6) Afsig = 22.0, Bfsig = 150.0 at the beginning of refinement. Afsig = 16.0, Bfsig = 60.0 at the end of refinement. sigma unit calc The weighting scheme applied in the least-squares process. The standard code may be followed by a description of the weight (but see attribute ls_weighting_details in category refine for a preferred approach). refine.occupancy_max The maximum value for occupancy found in the coordinate set. refine.occupancy_min The minimum value for occupancy found in the coordinate set. refine.overall_FOM_free_R_set Average figure of merit of phases of reflections not included in the refinement. This value is derived from the likelihood function. FOM = I~1~(X)/I~0~(X) I~0~, I~1~ = zero- and first-order modified Bessel functions of the first kind X = sigma~A~ |E~o~| |E~c~|/SIGMA E~o~, E~c~ = normalized observed and calculated structure factors sigma~A~ = <cos 2 pi s delta~x~> SQRT(Sigma~P~/Sigma~N~) estimated using maximum likelihood Sigma~P~ = sum~{atoms in model}~ f^2^ Sigma~N~ = sum~{atoms in crystal}~ f^2^ f = form factor of atoms delta~x~ = expected error SIGMA = (sigma~{E;exp}~)^2^ + epsilon [1-(sigma~A~)^2^] sigma~{E;exp}~ = uncertainties of normalized observed structure factors epsilon = multiplicity of the diffracting plane Ref: Murshudov, G. N., Vagin, A. A. & Dodson, E. J. (1997). Acta Cryst. D53, 240-255. refine.overall_FOM_work_R_set Average figure of merit of phases of reflections included in the refinement. This value is derived from the likelihood function. FOM = I~1~(X)/I~0~(X) I~0~, I~1~ = zero- and first-order modified Bessel functions of the first kind X = sigma~A~ |E~o~| |E~c~|/SIGMA E~o~, E~c~ = normalized observed and calculated structure factors sigma~A~ = <cos 2 pi s delta~x~> SQRT(Sigma~P~/Sigma~N~) estimated using maximum likelihood Sigma~P~ = sum~{atoms in model}~ f^2^ Sigma~N~ = sum~{atoms in crystal}~ f^2^ f = form factor of atoms delta~x~ = expected error SIGMA = (sigma~{E;exp}~)^2^ + epsilon [1-(sigma~A~)^2^] sigma~{E;exp}~ = uncertainties of normalized observed structure factors epsilon = multiplicity of the diffracting plane Ref: Murshudov, G. N., Vagin, A. A. & Dodson, E. J. (1997). Acta Cryst. D53, 240-255. refine.overall_SU_B The overall standard uncertainty (estimated standard deviation) of the displacement parameters based on a maximum-likelihood residual. The overall standard uncertainty (sigma~B~)^2^ gives an idea of the uncertainty in the B values of averagely defined atoms (atoms with B values equal to the average B value). N~a~ (sigma~B~)^2^ = 8 ---------------------------------------------- sum~i~ {[1/Sigma - (E~o~)^2^ (1-m^2^)](SUM_AS)s^4^} N~a~ = number of atoms E~o~ = normalized structure factors m = figure of merit of phases of reflections included in the summation s = reciprocal-space vector SUM_AS = (sigma~A~)^2^/Sigma^2^ Sigma = (sigma~{E;exp}~)^2^ + epsilon [1-(sigma~A~)^2^] sigma~{E;exp}~ = experimental uncertainties of normalized structure factors sigma~A~ = <cos 2 pi s delta~x~> SQRT(Sigma~P~/Sigma~N~) estimated using maximum likelihood Sigma~P~ = sum~{atoms in model}~ f^2^ Sigma~N~ = sum~{atoms in crystal}~ f^2^ f = atom form factor delta~x~ = expected error epsilon = multiplicity of diffracting plane summation is over all reflections included in refinement Ref: (sigma~A~ estimation) "Refinement of macromolecular structures by the maximum-likelihood method", Murshudov, G. N., Vagin, A. A. & Dodson, E. J. (1997). Acta Cryst. D53, 240-255. (SU B estimation) Murshudov, G. N. & Dodson, E. J. (1997). Simplified error estimation a la Cruickshank in macromolecular crystallography. CCP4 Newsletter on Protein Crystallography, No. 33, January 1997, pp. 31-39. http://www.ccp4.ac.uk/newsletters/newsletter33/murshudov.html refine.overall_SU_ML The overall standard uncertainty (estimated standard deviation) of the positional parameters based on a maximum likelihood residual. The overall standard uncertainty (sigma~X~)^2^ gives an idea of the uncertainty in the position of averagely defined atoms (atoms with B values equal to average B value) 3 N~a~ (sigma~X~)^2^ = --------------------------------------------------------- 8 pi^2^ sum~i~ {[1/Sigma - (E~o~)^2^ (1-m^2^)](SUM_AS)s^2^} N~a~ = number of atoms E~o~ = normalized structure factors m = figure of merit of phases of reflections included in the summation s = reciprocal-space vector SUM_AS = (sigma~A~)^2^/Sigma^2^ Sigma = (sigma~{E;exp}~)^2^ + epsilon [1-(sigma~A~)^2^] sigma~{E;exp}~ = experimental uncertainties of normalized structure factors sigma~A~ = <cos 2 pi s delta~x~> SQRT(Sigma~P~/Sigma~N~) estimated using maximum likelihood Sigma~P~ = sum~{atoms in model}~ f^2^ Sigma~N~ = sum~{atoms in crystal}~ f^2^ f = atom form factor delta~x~ = expected error epsilon = multiplicity of diffracting plane summation is over all reflections included in refinement Ref: (sigma_A estimation) "Refinement of macromolecular structures by the maximum-likelihood method", Murshudov, G. N., Vagin, A. A. & Dodson, E. J. (1997). Acta Cryst. D53, 240-255. (SU ML estimation) Murshudov, G. N. & Dodson, E. J. (1997). Simplified error estimation a la Cruickshank in macromolecular crystallography. CCP4 Newsletter on Protein Crystallography, No. 33, January 1997, pp. 31-39. http://www.ccp4.ac.uk/newsletters/newsletter33/murshudov.html refine.overall_SU_R_Cruickshank_DPI The overall standard uncertainty (estimated standard deviation) of the displacement parameters based on the crystallographic R value, expressed in a formalism known as the dispersion precision indicator (DPI). The overall standard uncertainty (sigma~B~) gives an idea of the uncertainty in the B values of averagely defined atoms (atoms with B values equal to the average B value). N~a~ (sigma~B~)^2^ = 0.65 ---------- (R~value~)^2^ (D~min~)^2^ C^-2/3^ (N~o~-N~p~) N~a~ = number of atoms included in refinement N~o~ = number of observations N~p~ = number of parameters refined R~value~ = conventional crystallographic R value D~min~ = maximum resolution C = completeness of data Ref: Cruickshank, D. W. J. (1999). Acta Cryst. D55, 583-601. Murshudov, G. N. & Dodson, E. J. (1997). Simplified error estimation a la Cruickshank in macromolecular crystallography. CCP4 Newsletter on Protein Crystallography, No. 33, January 1997, pp. 31-39. http://www.ccp4.ac.uk/newsletters/newsletter33/murshudov.html refine.overall_SU_R_free The overall standard uncertainty (estimated standard deviation) of the displacement parameters based on the free R value. The overall standard uncertainty (sigma~B~) gives an idea of the uncertainty in the B values of averagely defined atoms (atoms with B values equal to the average B value). N~a~ (sigma~B~)^2^ = 0.65 ---------- (R~free~)^2^ (D~min~)^2^ C^-2/3^ (N~o~-N~p~) N~a~ = number of atoms included in refinement N~o~ = number of observations N~p~ = number of parameters refined R~free~ = conventional free crystallographic R value calculated using reflections not included in refinement D~min~ = maximum resolution C = completeness of data Ref: Cruickshank, D. W. J. (1999). Acta Cryst. D55, 583-601. Murshudov, G. N. & Dodson, E. J. (1997). Simplified error estimation a la Cruickshank in macromolecular crystallography. CCP4 Newsletter on Protein Crystallography, No. 33, January 1997, pp. 31-39. http://www.ccp4.ac.uk/newsletters/newsletter33/murshudov.html refine.pdbx_R_Free_selection_details Details of the manner in which the cross validation reflections were selected. Random selection refine.pdbx_R_complete The crystallographic reliability index Rcomplete for reflections that satisfy the resolution limits established by attribute ls_d_res_high in category refine and attribute ls_d_res_low in category refine and the observation limit established by attribute observed_criterion in category reflns Ref: Luebben, J., Gruene, T., (2015). Proc.Nat.Acad.Sci. 112(29) 8999-9003 LIKELY RESIDUAL UNVERIFIED A flag for TLS refinements identifying the type of atomic displacement parameters stored in attribute B_iso_or_equiv in category atom_site. refine.pdbx_average_fsc_free Average Fourier Shell Correlation (avgFSC) between model and observed structure factors for reflections not included in refinement. The average FSC is a measure of the agreement between observed and calculated structure factors. sum(N~i~ FSC~free-i~) avgFSC~free~ = --------------------- sum(N~i~) N~i~ = the number of free reflections in the resolution shell i FSC~free-i~ = FSC for free reflections in the i-th resolution shell calculated as: (sum(|F~o~| |F~c~| fom cos(phi~c~-phi~o~))) FSC~free-i~ = ------------------------------------------- (sum(|F~o~|^2^) (sum(|F~c~|^2^)))^1/2^ |F~o~| = amplitude of observed structure factor |F~c~| = amplitude of calculated structure factor phi~o~ = phase of observed structure factor phi~c~ = phase of calculated structure factor fom = figure of merit of the experimental phases. Summation of FSC~free-i~ is carried over all free reflections in the resolution shell. Summation of avgFSC~free~ is carried over all resolution shells. Ref: Rosenthal P.B., Henderson R. "Optimal determination of particle orientation, absolute hand, and contrast loss in single-particle electron cryomicroscopy. Journal of Molecular Biology. 2003;333(4):721-745, equation (A6). refine.pdbx_average_fsc_overall Overall average Fourier Shell Correlation (avgFSC) between model and observed structure factors for all reflections. The average FSC is a measure of the agreement between observed and calculated structure factors. sum(N~i~ FSC~i~) avgFSC = ---------------- sum(N~i~) N~i~ = the number of all reflections in the resolution shell i FSC~i~ = FSC for all reflections in the i-th resolution shell calculated as: (sum(|F~o~| |F~c~| fom cos(phi~c~-phi~o~))) FSC~i~ = ------------------------------------------- (sum(|F~o~|^2^) (sum(|F~c~|^2^)))^1/2^ |F~o~| = amplitude of observed structure factor |F~c~| = amplitude of calculated structure factor phi~o~ = phase of observed structure factor phi~c~ = phase of calculated structure factor fom = figure of merit of the experimental phases. Summation of FSC~i~ is carried over all reflections in the resolution shell. Summation of avgFSC is carried over all resolution shells. Ref: Rosenthal P.B., Henderson R. "Optimal determination of particle orientation, absolute hand, and contrast loss in single-particle electron cryomicroscopy. Journal of Molecular Biology. 2003;333(4):721-745, equation (A6). refine.pdbx_average_fsc_work Average Fourier Shell Correlation (avgFSC) between model and observed structure factors for reflections included in refinement. The average FSC is a measure of the agreement between observed and calculated structure factors. sum(N~i~ FSC~work-i~) avgFSC~work~ = --------------------- sum(N~i~) N~i~ = the number of working reflections in the resolution shell i FSC~work-i~ = FSC for working reflections in the i-th resolution shell calculated as: (sum(|F~o~| |F~c~| fom cos(phi~c~-phi~o~))) FSC~work-i~ = ------------------------------------------- (sum(|F~o~|^2^) (sum(|F~c~|^2^)))^1/2^ |F~o~| = amplitude of observed structure factor |F~c~| = amplitude of calculated structure factor phi~o~ = phase of observed structure factor phi~c~ = phase of calculated structure factor fom = figure of merit of the experimental phases. Summation of FSC~work-i~ is carried over all working reflections in the resolution shell. Summation of avgFSC~work~ is carried over all resolution shells. Ref: Rosenthal P.B., Henderson R. "Optimal determination of particle orientation, absolute hand, and contrast loss in single-particle electron cryomicroscopy. Journal of Molecular Biology. 2003;333(4):721-745, equation (A6). refine.pdbx_data_cutoff_high_absF Value of F at "high end" of data cutoff. 17600 refine.pdbx_data_cutoff_high_rms_absF Value of RMS |F| used as high data cutoff. 205.1 refine.pdbx_data_cutoff_low_absF Value of F at "low end" of data cutoff. 0.30 refine.pdbx_density_correlation The density correlation coefficient is calculated from atomic densities of (2Fobs-Fcalc) map - "Robs" and the model map (Fcalc) - "Rcalc" : D_corr = <Robs><Rcalc>/sqrt(<Robs**2><Rcalc**2>) where <Robs> is the mean of "observed" densities of all atoms <Rcalc> is the mean of "calculated" densities of all atoms. The value of density for some atom from map R(x) is: sum_i ( R(xi) * Ratom(xi - xa) ) Dens = ---------------------------------- sum_i ( Ratom(xi - xa) ) where Ratom(x) is atomic electron density for the x-th grid point. xa - vector of the centre of atom. xi - vector of the i-th point of grid. Sum is taken over all grid points which have distance from the center of the atom less than the Radius_limit. For all atoms Radius_limit = 2.5 A. Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205 refine.pdbx_diffrn_id An identifier for the diffraction data set used in this refinement. Multiple diffraction data sets specified as a comma separated list. refine.pdbx_isotropic_thermal_model Whether the structure was refined with indvidual isotropic, anisotropic or overall temperature factor. Isotropic Overall refine.pdbx_ls_cross_valid_method Whether the cross validataion method was used through out or only at the end. FREE R-VALUE refine.pdbx_ls_sigma_F Data cutoff (SIGMA(F)) refine.pdbx_ls_sigma_Fsqd Data cutoff (SIGMA(F^2)) refine.pdbx_ls_sigma_I Data cutoff (SIGMA(I)) refine.pdbx_method_to_determine_struct Method(s) used to determine the structure. AB INITIO PHASING Direct Methods DM Iterative Single wavelength Anomalous Scattering ISAS Iterative Single Isomorphous Replacement ISIR Iterative Single Isomorphous Replacement with Anomalous Scattering ISIRAS Multi wavelength Anomalous Diffraction MAD Multiple Isomorphous Replacement MIR Multiple Isomorphous Replacement with Anomalous Scattering MIRAS Molecular Replacement MR Single Isomorphous Replacement SIR Single Isomorphous Replacement with Anomalous Scattering SIRAS refine.pdbx_overall_ESU_B Overall estimated standard uncertainties of thermal parameters based on Maximum likelihood residual. Overall ESU gives an idea about uncertainties of B-values of averagely defined atoms (atoms with B-values equal to average B-value) N_a (sigma_B)^2 = 8 ---------------------------------------------- sum~i~ {(1/Sigma - (E_o)^2 (1-m^2)(SUM_AS)s^4} SUM_AS = (sigma_A)^2/Sigma^2) N_a = number of atoms Sigma = (sigma_{E;exp})^2 + epsilon (1-{sigma_A)^2) E_o = normalized structure factors sigma_{E;exp} = experimental uncertainties of normalized structure factors sigma_A = <cos 2 pi s delta_x> SQRT(Sigma_P/Sigma_N) estimated using maximum likelihood Sigma_P = sum_{atoms in model} f^2 Sigma_N = sum_{atoms in crystal} f^2 f = is form factor of atoms delta_x = expected error m = is figure of merit of phases of reflection included in summation delta_x expected error s = reciprocal space vector epsilon = multiplicity of diffracting plane summation is over all reflections included in refinement Reference for sigma_A estimation: "Refinement of Macromolecular Structures by the Maximum-Likelihood Method:" G.N. Murshudov, A.A.Vagin and E.J.Dodson,(1997) Acta Crystallogr. D53, 240-255 Reference for ESU_ML estimation: "Simplified error estimation a la Cruickshank in macromolecular crystallography", Murshudov G.N. & Dodson E.J. in the "CCP4 Newsletter on protein crystallography" Number 33 ed. M.Winn refine.pdbx_overall_ESU_ML Overall estimated standard uncertainties of positional parameters based on Maximum likelihood residual. Overall ESU gives an idea about uncertainties in the position of averagely defined atoms (atoms with B-values equal to average B-value) 3 N_a (sigma_X)^2 = ----------------------------------------------------- 8 pi^2 sum~i~ {(1/Sigma - (E_o)^2 (1-m^2)(SUM_AS)s^2} SUM_AS = (sigma_A)^2/Sigma^2) N_a = number of atoms Sigma = (sigma_{E;exp})^2 + epsilon (1-{sigma_A)^2) E_o = normalized structure factors sigma_{E;exp} = experimental uncertainties of normalized structure factors sigma_A = <cos 2 pi s delta_x> SQRT(Sigma_P/Sigma_N) estimated using maximum likelihood Sigma_P = sum_{atoms in model} f^2 Sigma_N = sum_{atoms in crystal} f^2 f = is formfactor of atoms delta_x = expected error m = is figure of merit of phases of reflection included in summation delta_x expected error s = reciprocal space vector epsilon = multiplicity of diffracting plane summation is over all reflections included in refinement Reference for sigma_A estimation: "Refinement of Macromolecular Structures by the Maximum-Likelihood Method:" G.N. Murshudov, A.A.Vagin and E.J.Dodson,(1997) Acta Crystallogr. D53, 240-255 Reference for ESU_ML estimation: Simplified error estimation a la Cruickshank in macromolecular crystallograpy Murshudov G.N. & Dodson E.J. in the "CCP4 Newsletter on protein crystallography" Number 33 ed. M.Winn refine.pdbx_overall_ESU_R Overall estimated standard uncertainties of positional parameters based on R value. refine.pdbx_overall_ESU_R_Free Overall estimated standard uncertainties of positional parameters based on R free value. refine.pdbx_overall_SU_R_Blow_DPI The overall standard uncertainty (estimated standard deviation) of the displacement parameters based on the crystallographic R value, expressed in a formalism known as the dispersion precision indicator (DPI). Ref: Blow, D (2002) Acta Cryst. D58, 792-797 refine.pdbx_overall_SU_R_free_Blow_DPI The overall standard uncertainty (estimated standard deviation) of the displacement parameters based on the crystallographic R-free value, expressed in a formalism known as the dispersion precision indicator (DPI). Ref: Blow, D (2002) Acta Cryst. D58, 792-797 refine.pdbx_overall_SU_R_free_Cruickshank_DPI The overall standard uncertainty (estimated standard deviation) of the displacement parameters based on the crystallographic R-free value, expressed in a formalism known as the dispersion precision indicator (DPI). Ref: Cruickshank, D. W. J. (1999). Acta Cryst. D55, 583-601. refine.pdbx_overall_phase_error The overall phase error for all reflections after refinement using the current refinement target. 0.30 refine.pdbx_pd_Fsqrd_R_factor Residual factor R for reflections that satisfy the resolution limits established by attribute ls_d_res_high in category refine and attribute ls_d_res_low in category refine and the observation limit established by attribute observed_criterion. in category reflns sum|F~obs~**2 - F~calc~**2| R = --------------------- sum|F~obs~**2| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflections refine.pdbx_pd_Marquardt_correlation_coeff The correlation coefficient between the observed and calculated structure factors for reflections included in the refinement. This correlation factor is found in the fitting using the Levenberg-Marquardt algorithm to search for the minimum value of chisquare. Almost all computer codes for Rietveld refinement employ the Gauss-Newton algorithm to find parameters which minimize the weighted sum of squares of the residuals. A description of the equations is given on http://www.water.hut.fi/~tkarvone/fr_org_s.htm refine.pdbx_pd_ls_matrix_band_width The least squares refinement "band matrix" approximation to the full matrix. refine.pdbx_pd_meas_number_of_points The total number of points in the measured diffractogram. refine.pdbx_pd_number_of_points The total number of data points in the processed diffractogram. refine.pdbx_pd_number_of_powder_patterns The total number of powder patterns used. refine.pdbx_pd_proc_ls_prof_R_factor Rietveld/Profile fit R factors. Note that the R factor computed for Rietveld refinements using the extracted reflection intensity values (often called the Rietveld or Bragg R factor, R~B~) is not properly a profile R factor. pdbx_pd_proc_ls_prof_R_factor, often called R~p~, is an unweighted fitness metric for the agreement between the observed and computed diffraction patterns R~p~ = sum~i~ | I~obs~(i) - I~calc~(i) | / sum~i~ ( I~obs~(i) ) Note that in the above equations, w(i) is the weight for the ith data point I~obs~(i) is the observed intensity for the ith data point, sometimes referred to as y~i~(obs) or y~oi~. I~calc~(i) is the computed intensity for the ith data point with background and other corrections applied to match the scale of the observed dataset, sometimes referred to as y~i~(calc) or y~ci~. n is the total number of data points (see attribute pdbx_pd_number_of_points) in category refine less the number of data points excluded from the refinement. p is the total number of refined parameters. refine.pdbx_pd_proc_ls_prof_wR_factor Rietveld/Profile fit R factors. Note that the R factor computed for Rietveld refinements using the extracted reflection intensity values (often called the Rietveld or Bragg R factor, R~B~) is not properly a profile R factor. pdbx_pd_proc_ls_prof_wR_factor often called R~wp~, is a weighted fitness metric for the agreement between the observed and computed diffraction patterns R~wp~ = SQRT { sum~i~ ( w(i) [ I~obs~(i) - I~calc~(i) ]^2^ ) / sum~i~ ( w(i) [I~obs~(i)]^2^ ) } Note that in the above equations, w(i) is the weight for the ith data point I~obs~(i) is the observed intensity for the ith data point, sometimes referred to as y~i~(obs) or y~oi~. I~calc~(i) is the computed intensity for the ith data point with background and other corrections applied to match the scale of the observed dataset, sometimes referred to as y~i~(calc) or y~ci~. n is the total number of data points (see attribute pdbx_pd_number_of_points) in category refine less the number of data points excluded from the refinement. p is the total number of refined parameters. refine.pdbx_real_space_R Real space R factor of electron density for all atoms. The real space R factor is calculated by the equation R_real = [Sum~i (|Dobs - Dcal|)]/[Sum~i (|Dobs + Dcal|)] Where: Dobs is the observed electron density, Dcal is the calculated electron density, summation is for all the grid points Ref: Branden, C.I. & Jones, T.A. (1990). Nature, 343, 687-689 refine.pdbx_solvent_ion_probe_radii For bulk solvent mask calculation, the amount that the ionic radii of atoms, which can be ions, are increased used. refine.pdbx_solvent_shrinkage_radii For bulk solvent mask calculation, amount mask is shrunk after taking away atoms with new radii and a constant value assigned to this new region. refine.pdbx_solvent_vdw_probe_radii For bulk solvent mask calculation, the value by which the vdw radii of non-ion atoms (like carbon) are increased and used. refine.pdbx_starting_model Starting model for refinement. Starting model for molecular replacement should refer to a previous structure or experiment. BDL001 refine.pdbx_stereochem_target_val_spec_case Special case of stereochemistry target values used in SHELXL refinement. refine.pdbx_stereochemistry_target_values Stereochemistry target values used in refinement. refine.solvent_model_details Special aspects of the solvent model used during refinement. refine.solvent_model_param_bsol The value of the BSOL solvent-model parameter describing the average isotropic displacement parameter of disordered solvent atoms. This is one of the two parameters (the other is attribute solvent_model_param_ksol) in category refine in Tronrud's method of modelling the contribution of bulk solvent to the scattering. The standard scale factor is modified according to the expression k0 exp(-B0 * s^2^)[1-KSOL * exp(-BSOL * s^2^)] where k0 and B0 are the scale factors for the protein. Ref: Tronrud, D. E. (1997). Methods Enzymol. 277, 243-268. refine.solvent_model_param_ksol The value of the KSOL solvent-model parameter describing the ratio of the electron density in the bulk solvent to the electron density in the molecular solute. This is one of the two parameters (the other is attribute solvent_model_param_bsol) in category refine in Tronrud's method of modelling the contribution of bulk solvent to the scattering. The standard scale factor is modified according to the expression k0 exp(-B0 * s^2^)[1-KSOL * exp(-BSOL * s^2^)] where k0 and B0 are the scale factors for the protein. Ref: Tronrud, D. E. (1997). Methods Enzymol. 277, 243-268. refine.entry_id This data item is a pointer to attribute id in category entry in the ENTRY category. refine.pdbx_refine_id This data item uniquely identifies a refinement within an entry. attribute pdbx_refine_id in category refine can be used to distinguish the results of joint refinements. 0 refine_B_iso Data items in the REFINE_B_ISO category record details about the treatment of isotropic B factors (displacement parameters) during refinement. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:refine_B_isoCategory> <PDBx:refine_B_iso class="protein" pdbx_refine_id="X-RAY DIFFRACTION"> <PDBx:treatment>isotropic</PDBx:treatment> </PDBx:refine_B_iso> <PDBx:refine_B_iso class="solvent" pdbx_refine_id="X-RAY DIFFRACTION"> <PDBx:treatment>isotropic</PDBx:treatment> </PDBx:refine_B_iso> <PDBx:refine_B_iso class="inhibitor" pdbx_refine_id="X-RAY DIFFRACTION"> <PDBx:treatment>isotropic</PDBx:treatment> </PDBx:refine_B_iso> </PDBx:refine_B_isoCategory> 0 1 0 1 0 1 0 1 0 1 0 1 1 1 refine_B_isoCategory This property indicates that datablock has a category holder refine_B_isoCategory. refine_B_isoCategory This property indicates that refine_B_isoCategory. has a category refine_B_iso. refine_B_isoItem Abstract datatype property for refine_B_iso items. reference_to_refine_B_iso cross-reference to refine_B_iso. referenced_by_refine_B_iso cross-reference from refine_B_iso. refine_B_iso.details A description of special aspects of the isotropic B-factor (displacement-parameter) refinement for the class of atoms described in attribute class in category refine_B_iso. The temperature factors of atoms in the side chain of Arg 92 were held fixed due to unstable behavior in refinement. refine_B_iso.pdbx_residue_name Residue name of those residues treated similarly for isotropic B (temperature) factor refinement. G A refine_B_iso.pdbx_residue_num Resiude number of residues treated similarly for isotropic B (temperature) factor refinement. A B refine_B_iso.pdbx_strand Asym chain id of residues treated similarly for isotropic B (temperature) factor refinement. A B fixed isotropic anisotropic The treatment of isotropic B-factor (displacement-parameter) refinement for a class of atoms defined in attribute class in category refine_B_iso. refine_B_iso.value The value of the isotropic B factor (displacement parameter) assigned to a class of atoms defined in attribute class. in category refine_B_iso Meaningful only for atoms with fixed isotropic B factors. refine_B_iso.class A class of atoms treated similarly for isotropic B-factor (displacement-parameter) refinement. all protein solvent sugar-phosphate backbone refine_B_iso.pdbx_refine_id This data item uniquely identifies a refinement within an entry. attribute pdbx_refine_id in category refine_B_iso can be used to distinguish the results of joint refinements. 0 refine_analyze Data items in the REFINE_ANALYZE category record details about the refined structure that are often used to analyze the refinement and assess its quality. A given computer program may or may not produce values corresponding to these data names. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:refine_analyzeCategory> <PDBx:refine_analyze entry_id="5HVP" pdbx_refine_id="X-RAY DIFFRACTION"> <PDBx:Luzzati_coordinate_error_obs>0.056</PDBx:Luzzati_coordinate_error_obs> <PDBx:Luzzati_d_res_low_obs>2.51</PDBx:Luzzati_d_res_low_obs> </PDBx:refine_analyze> </PDBx:refine_analyzeCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 refine_analyzeCategory This property indicates that datablock has a category holder refine_analyzeCategory. refine_analyzeCategory This property indicates that refine_analyzeCategory. has a category refine_analyze. refine_analyzeItem Abstract datatype property for refine_analyze items. reference_to_refine_analyze cross-reference to refine_analyze. referenced_by_refine_analyze cross-reference from refine_analyze. refine_analyze.Luzzati_coordinate_error_free The estimated coordinate error obtained from the plot of the R value versus sin(theta)/lambda for the reflections treated as a test set during refinement. Ref: Luzzati, V. (1952). Traitement statistique des erreurs dans la determination des structures cristallines. Acta Cryst. 5, 802-810. refine_analyze.Luzzati_coordinate_error_obs The estimated coordinate error obtained from the plot of the R value versus sin(theta)/lambda for reflections classified as observed. Ref: Luzzati, V. (1952). Traitement statistique des erreurs dans la determination des structures cristallines. Acta Cryst. 5, 802-810. refine_analyze.Luzzati_d_res_low_free The value of the low-resolution cutoff used in constructing the Luzzati plot for reflections treated as a test set during refinement. Ref: Luzzati, V. (1952). Traitement statistique des erreurs dans la determination des structures cristallines. Acta Cryst. 5, 802-810. refine_analyze.Luzzati_d_res_low_obs The value of the low-resolution cutoff used in constructing the Luzzati plot for reflections classified as observed. Ref: Luzzati, V. (1952). Traitement statistique des erreurs dans la determination des structures cristallines. Acta Cryst. 5, 802-810. refine_analyze.Luzzati_sigma_a_free The value of sigma~a~ used in constructing the Luzzati plot for the reflections treated as a test set during refinement. Details of the estimation of sigma~a~ can be specified in attribute Luzzati_sigma_a_free_details. in category refine_analyze Ref: Luzzati, V. (1952). Traitement statistique des erreurs dans la determination des structures cristallines. Acta Cryst. 5, 802-810. refine_analyze.Luzzati_sigma_a_free_details Details of the estimation of sigma~a~ for the reflections treated as a test set during refinement. Ref: Luzzati, V. (1952). Traitement statistique des erreurs dans la determination des structures cristallines. Acta Cryst. 5, 802-810. refine_analyze.Luzzati_sigma_a_obs The value of sigma~a~ used in constructing the Luzzati plot for reflections classified as observed. Details of the estimation of sigma~a~ can be specified in attribute Luzzati_sigma_a_obs_details. in category refine_analyze Ref: Luzzati, V. (1952). Traitement statistique des erreurs dans la determination des structures cristallines. Acta Cryst. 5, 802-810. refine_analyze.Luzzati_sigma_a_obs_details Special aspects of the estimation of sigma~a~ for the reflections classified as observed. Ref: Luzzati, V. (1952). Traitement statistique des erreurs dans la determination des structures cristallines. Acta Cryst. 5, 802-810. refine_analyze.RG_d_res_high The value of the high-resolution cutoff in angstroms used in the calculation of the Hamilton generalized R factor (RG) stored in attribute RG_work in category refine_analyze and attribute RG_free. in category refine_analyze Ref: Hamilton, W. C. (1965). Acta Cryst. 18, 502-510. refine_analyze.RG_d_res_low The value of the low-resolution cutoff in angstroms used in the calculation of the Hamilton generalized R factor (RG) stored in attribute RG_work in category refine_analyze and attribute RG_free. in category refine_analyze Ref: Hamilton, W. C. (1965). Acta Cryst. 18, 502-510. refine_analyze.RG_free The Hamilton generalized R factor for all reflections that satisfy the resolution limits established by attribute RG_d_res_high in category refine_analyze and attribute RG_d_res_low in category refine_analyze for the free R set of reflections that were excluded from the refinement. sum_i sum_j w_{i,j}(|Fobs|_i - G|Fcalc|_i)(|Fobs|_j - G|Fcalc|_j) RG = Sqrt( ----------------------------------------------------------------- ) sum_i sum_j w_{i,j} |Fobs|_i |Fobs|_j where |Fobs| = the observed structure-factor amplitudes |Fcalc| = the calculated structure-factor amplitudes G = the scale factor which puts |Fcalc| on the same scale as |Fobs| w_{i,j} = the weight for the combination of the reflections i and j. sum_i and sum_j are taken over the specified reflections When the covariance of the amplitudes of reflection i and reflection j is zero (i.e. the reflections are independent) w{i,i} can be redefined as w_i and the nested sums collapsed into one sum. sum_i w_i(|Fobs|_i - G|Fcalc|_i)^2 RG = Sqrt( ----------------------------------- ) sum_i w_i |Fobs|_i^2 Ref: Hamilton, W. C. (1965). Acta Cryst. 18, 502-510. refine_analyze.RG_free_work_ratio The observed ratio of RGfree to RGwork. The expected RG ratio is the value that should be achievable at the end of a structure refinement when only random uncorrelated errors exist in the data and the model provided that the observations are properly weighted. When compared with the observed RG ratio it may indicate that a structure has not reached convergence or a model has been over-refined with no corresponding improvement in the model. In an unrestrained refinement, the ratio of RGfree to RGwork with only random uncorrelated errors at convergence depends only on the number of reflections and the number of parameters according to sqrt[(f + m) / (f - m) ] where f = the number of included structure amplitudes and target distances, and m = the number of parameters being refined. In the restrained case, RGfree is calculated from a random selection of residuals including both structure amplitudes and restraints. When restraints are included in the refinement, the RG ratio requires a term for the contribution to the minimized residual at convergence, D~restr~, due to those restraints: D~restr~ = r - sum [w_i . (a_i)^t . (H)^-1 a_i] where r is the number of geometrical, displacement-parameter and other restraints H is the (m,m) normal matrix given by A^t.W.A W is the (n,n) symmetric weight matrix of the included observations A is the least-squares design matrix of derivatives of order (n,m) a_i is the ith row of A Then the expected RGratio becomes sqrt [ (f + (m - r + D~restr~))/ (f - (m - r + D~restr~)) ] There is no data name for the expected value of RGfree/RGwork yet. Ref: Tickle, I. J., Laskowski, R. A. & Moss, D. S. (1998). Acta Cryst. D54, 547-557. refine_analyze.RG_work The Hamilton generalized R factor for all reflections that satisfy the resolution limits established by attribute RG_d_res_high in category refine_analyze and attribute RG_d_res_low in category refine_analyze and for those reflections included in the working set when a free R set of reflections is omitted from the refinement. sum_i sum_j w_{i,j}(|Fobs|_i - G|Fcalc|_i)(|Fobs|_j - G|Fcalc|_j) RG = Sqrt( ----------------------------------------------------------------- ) sum_i sum_j w_{i,j} |Fobs|_i |Fobs|_j where |Fobs| = the observed structure-factor amplitudes |Fcalc| = the calculated structure-factor amplitudes G = the scale factor which puts |Fcalc| on the same scale as |Fobs| w_{i,j} = the weight for the combination of the reflections i and j. sum_i and sum_j are taken over the specified reflections When the covariance of the amplitudes of reflection i and reflection j is zero (i.e. the reflections are independent) w{i,i} can be redefined as w_i and the nested sums collapsed into one sum. sum_i w_i(|Fobs|_i - G|Fcalc|_i)^2 RG = Sqrt( ----------------------------------- ) sum_i w_i |Fobs|_i^2 Ref: Hamilton, W. C. (1965). Acta Cryst. 18, 502-510. refine_analyze.number_disordered_residues The number of discretely disordered residues in the refined model. refine_analyze.occupancy_sum_hydrogen The sum of the occupancies of the hydrogen atoms in the refined model. refine_analyze.occupancy_sum_non_hydrogen The sum of the occupancies of the non-hydrogen atoms in the refined model. refine_analyze.pdbx_Luzzati_d_res_high_obs record the high resolution for calculating Luzzati statistics. refine_analyze.entry_id This data item is a pointer to attribute id in category entry in the ENTRY category. refine_analyze.pdbx_refine_id This data item uniquely identifies a refinement within an entry. attribute pdbx_refine_id in category refine_analyze can be used to distinguish the results of joint refinements. 0 refine_funct_minimized Data items in the REFINE_FUNCT_MINIMIZED category record details about the individual terms of the function minimized during refinement. Example 1 - based on RESTRAIN refinement for the CCP4 test data set toxd. <PDBx:refine_funct_minimizedCategory> <PDBx:refine_funct_minimized pdbx_refine_id="X-RAY DIFFRACTION" type="sum(W*Delta(Amplitude)^2"> <PDBx:number_terms>3009</PDBx:number_terms> <PDBx:residual>1621.3</PDBx:residual> </PDBx:refine_funct_minimized> <PDBx:refine_funct_minimized pdbx_refine_id="X-RAY DIFFRACTION" type="sum(W*Delta(Plane+Rigid)^2"> <PDBx:number_terms>85</PDBx:number_terms> <PDBx:residual>56.68</PDBx:residual> </PDBx:refine_funct_minimized> <PDBx:refine_funct_minimized pdbx_refine_id="X-RAY DIFFRACTION" type="sum(W*Delta(Distance)^2"> <PDBx:number_terms>1219</PDBx:number_terms> <PDBx:residual>163.59</PDBx:residual> </PDBx:refine_funct_minimized> <PDBx:refine_funct_minimized pdbx_refine_id="X-RAY DIFFRACTION" type="sum(W*Delta(U-tempfactors)^2"> <PDBx:number_terms>1192</PDBx:number_terms> <PDBx:residual>69.338</PDBx:residual> </PDBx:refine_funct_minimized> </PDBx:refine_funct_minimizedCategory> 0 1 0 1 0 1 1 1 refine_funct_minimizedCategory This property indicates that datablock has a category holder refine_funct_minimizedCategory. refine_funct_minimizedCategory This property indicates that refine_funct_minimizedCategory. has a category refine_funct_minimized. refine_funct_minimizedItem Abstract datatype property for refine_funct_minimized items. reference_to_refine_funct_minimized cross-reference to refine_funct_minimized. referenced_by_refine_funct_minimized cross-reference from refine_funct_minimized. refine_funct_minimized.number_terms The number of observations in this term. For example, if the term is a residual of the X-ray intensities, this item would contain the number of reflections used in the refinement. refine_funct_minimized.residual The residual for this term of the function that was minimized during the refinement. refine_funct_minimized.weight The weight applied to this term of the function that was minimized during the refinement. refine_funct_minimized.pdbx_refine_id This data item uniquely identifies a refinement within an entry. attribute pdbx_refine_id in category refine_funct_minimized can be used to distinguish the results of joint refinements. refine_funct_minimized.type The type of the function being minimized. 0 refine_hist Data items in the REFINE_HIST category record details about the steps during the refinement of the structure. These data items are not meant to be as thorough a description of the refinement as is provided for the final model in other categories; rather, these data items provide a mechanism for sketching out the progress of the refinement, supported by a small set of representative statistics. Example 1 - based on laboratory records for the collagen-like peptide [(POG)4 EKG (POG)5]3. <PDBx:refine_histCategory> <PDBx:refine_hist cycle_id="C134" pdbx_refine_id="X-RAY DIFFRACTION"> <PDBx:R_factor_R_free>.274</PDBx:R_factor_R_free> <PDBx:R_factor_R_work>.160</PDBx:R_factor_R_work> <PDBx:R_factor_all>.265</PDBx:R_factor_all> <PDBx:R_factor_obs>.195</PDBx:R_factor_obs> <PDBx:d_res_high>1.85</PDBx:d_res_high> <PDBx:d_res_low>20.0</PDBx:d_res_low> <PDBx:details> Add majority of solvent molecules. B factors refined by group. Continued to remove misplaced water molecules.</PDBx:details> <PDBx:number_atoms_solvent>217</PDBx:number_atoms_solvent> <PDBx:number_atoms_total>808</PDBx:number_atoms_total> <PDBx:number_reflns_R_free>476</PDBx:number_reflns_R_free> <PDBx:number_reflns_R_work>4410</PDBx:number_reflns_R_work> <PDBx:number_reflns_all>6174</PDBx:number_reflns_all> <PDBx:number_reflns_obs>4886</PDBx:number_reflns_obs> </PDBx:refine_hist> </PDBx:refine_histCategory> 0 1 0 1 0 1 0 1 1 1 1 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 refine_histCategory This property indicates that datablock has a category holder refine_histCategory. refine_histCategory This property indicates that refine_histCategory. has a category refine_hist. refine_histItem Abstract datatype property for refine_hist items. reference_to_refine_hist cross-reference to refine_hist. referenced_by_refine_hist cross-reference from refine_hist. refine_hist.R_factor_R_free Residual factor R for reflections that satisfy the resolution limits established by attribute d_res_high in category refine_hist and attribute d_res_low in category refine_hist and the observation limit established by attribute observed_criterion in category reflns, and that were used as the test reflections (i.e. were excluded from the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in attribute R_free_details. in category reflns sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflections refine_hist.R_factor_R_work Residual factor R for reflections that satisfy the resolution limits established by attribute d_res_high in category refine_hist and attribute d_res_low in category refine_hist and the observation limit established by attribute observed_criterion in category reflns, and that were used as the working reflections (i.e. were included in the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in attribute R_free_details. in category reflns sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflections refine_hist.R_factor_all Residual factor R for reflections that satisfy the resolution limits established by attribute d_res_high in category refine_hist and attribute d_res_low. in category refine_hist sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflections refine_hist.R_factor_obs Residual factor R for reflections that satisfy the resolution limits established by attribute d_res_high in category refine_hist and attribute d_res_low in category refine_hist and the observation criterion established by attribute observed_criterion. in category reflns sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflections refine_hist.d_res_high The lowest value for the interplanar spacings for the reflection data for this cycle of refinement. This is called the highest resolution. refine_hist.d_res_low The highest value for the interplanar spacings for the reflection data for this cycle of refinement. This is called the lowest resolution. refine_hist.details A description of special aspects of this cycle of the refinement process. Residues 13-17 fit and added to model; substantial rebuilding of loop containing residues 43-48; addition of first atoms to solvent model; ten cycles of Prolsq refinement. refine_hist.number_atoms_solvent The number of solvent atoms that were included in the model at this cycle of the refinement. refine_hist.number_atoms_total The total number of atoms that were included in the model at this cycle of the refinement. refine_hist.number_reflns_R_free The number of reflections that satisfy the resolution limits established by attribute d_res_high in category refine_hist and attribute d_res_low in category refine_hist and the observation limit established by attribute observed_criterion in category reflns, and that were used as the test reflections (i.e. were excluded from the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in attribute R_free_details in category reflns. refine_hist.number_reflns_R_work The number of reflections that satisfy the resolution limits established by attribute d_res_high in category refine_hist and attribute d_res_low in category refine_hist and the observation limit established by attribute observed_criterion in category reflns, and that were used as the working reflections (i.e. were included in the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in attribute R_free_details in category reflns. refine_hist.number_reflns_all The number of reflections that satisfy the resolution limits established by attribute d_res_high in category refine_hist and attribute d_res_low in category refine_hist. refine_hist.number_reflns_obs The number of reflections that satisfy the resolution limits established by attribute d_res_high in category refine_hist and attribute d_res_low in category refine_hist and the observation criterion established by attribute observed_criterion in category reflns. refine_hist.pdbx_B_iso_mean_ligand Mean isotropic B-value for ligand molecules included in refinement. refine_hist.pdbx_B_iso_mean_solvent Mean isotropic B-value for solvent molecules included in refinement. refine_hist.pdbx_number_atoms_carb Number of carbohydrate atoms included in refinement refine_hist.pdbx_number_atoms_ligand Number of ligand atoms included in refinement refine_hist.pdbx_number_atoms_lipid Number of lipid atoms included in refinement refine_hist.pdbx_number_atoms_nucleic_acid Number of nucleic atoms included in refinement refine_hist.pdbx_number_atoms_protein Number of protein atoms included in refinement refine_hist.pdbx_number_atoms_solvent Number of solvent atoms used in refinement refine_hist.pdbx_number_atoms_total Number of atoms used in refinement refine_hist.pdbx_number_residues_total Total number of polymer residues included in refinement. refine_hist.pdbx_pseudo_atom_details Details of pseduo atoms used to model unexplained density refine_hist.cycle_id The value of attribute cycle_id in category refine_hist must uniquely identify a record in the REFINE_HIST list. Note that this item need not be a number; it can be any unique identifier. refine_hist.pdbx_refine_id This data item uniquely identifies a refinement within an entry. attribute pdbx_refine_id in category refine_hist can be used to distinguish the results of joint refinements. 0 refine_ls_class Data items in the REFINE_LS_CLASS category record details about the reflections used for the structure refinement for each reflection class separately. Example 1 - data for a modulated structure from van Smaalen [J. Phys. Condens. Matter (1991), 3, 1247-1263]. <PDBx:refine_ls_classCategory> <PDBx:refine_ls_class code="Main"> <PDBx:R_factor_gt>0.057</PDBx:R_factor_gt> </PDBx:refine_ls_class> <PDBx:refine_ls_class code="Com"> <PDBx:R_factor_gt>0.074</PDBx:R_factor_gt> </PDBx:refine_ls_class> <PDBx:refine_ls_class code="NbRefls"> <PDBx:R_factor_gt>0.064</PDBx:R_factor_gt> </PDBx:refine_ls_class> <PDBx:refine_ls_class code="LaRefls"> <PDBx:R_factor_gt>0.046</PDBx:R_factor_gt> </PDBx:refine_ls_class> <PDBx:refine_ls_class code="Sat1"> <PDBx:R_factor_gt>0.112</PDBx:R_factor_gt> </PDBx:refine_ls_class> <PDBx:refine_ls_class code="Sat2"> <PDBx:R_factor_gt>0.177</PDBx:R_factor_gt> </PDBx:refine_ls_class> </PDBx:refine_ls_classCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 refine_ls_classCategory This property indicates that datablock has a category holder refine_ls_classCategory. refine_ls_classCategory This property indicates that refine_ls_classCategory. has a category refine_ls_class. refine_ls_classItem Abstract datatype property for refine_ls_class items. reference_to_refine_ls_class cross-reference to refine_ls_class. referenced_by_refine_ls_class cross-reference from refine_ls_class. refine_ls_class.R_Fsqd_factor For each reflection class, the residual factor R(F^2^) calculated on the squared amplitudes of the observed and calculated structure factors, for the reflections judged significantly intense (i.e. satisfying the threshold specified by attribute threshold_expression) in category reflns and included in the refinement. The reflections also satisfy the resolution limits established by _refine_ls_class.d_res_high and _refine_ls_class.d_res_low. sum | F(obs)^2^ - F(calc)^2^ | R(Fsqd) = ------------------------------- sum F(obs)^2^ F(obs)^2^ = squares of the observed structure-factor amplitudes F(calc)^2^ = squares of the calculated structure-factor amplitudes and the sum is taken over the reflections of this class. refine_ls_class.R_I_factor For each reflection class, the residual factor R(I) for the reflections judged significantly intense (i.e. satisfying the threshold specified by attribute threshold_expression) in category reflns and included in the refinement. This is most often calculated in Rietveld refinements against powder data, where it is referred to as R~B~ or R~Bragg~ sum | I(obs) - I(calc) | R(I) = ------------------------ sum | I(obs) | I(obs) = the net observed intensities I(calc) = the net calculated intensities and the sum is taken over the reflections of this class. refine_ls_class.R_factor_all For each reflection class, the residual factor for all reflections satisfying the resolution limits established by _refine_ls_class.d_res_high and _refine_ls_class.d_res_low. This is the conventional R factor. See also the definition of attribute wR_factor_all. in category refine_ls_class sum | F(obs) - F(calc) | R = ------------------------ sum | F(obs) | F(obs) = the observed structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the reflections of this class. refine_ls_class.R_factor_gt For each reflection class, the residual factor for significantly intense reflections (see attribute threshold_expression) in category reflns included in the refinement. The reflections also satisfy the resolution limits established by _refine_ls_class.d_res_high and _refine_ls_class.d_res_low. This is the conventional R factor. See also the definition of attribute wR_factor_all. in category refine_ls_class sum | F(obs) - F(calc) | R = ------------------------ sum | F(obs) | F(obs) = the observed structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the reflections of this class. refine_ls_class.d_res_high For each reflection class, the lowest value in angstroms for the interplanar spacings for the reflections used in the refinement. This is called the highest resolution. refine_ls_class.d_res_low For each reflection class, the highest value in angstroms for the interplanar spacings for the reflections used in the refinement. This is called the lowest resolution. refine_ls_class.wR_factor_all For each reflection class, the weighted residual factor for all reflections included in the refinement. The reflections also satisfy the resolution limits established by _refine_ls_class.d_res_high and _refine_ls_class.d_res_low. See also the attribute R_factor_ in category refine_ls_class definitions. ( sum w [ Y(obs) - Y(calc) ]^2^ )^1/2^ wR = ( ------------------------------ ) ( sum w Y(obs)^2^ ) Y(obs) = the observed amplitude specified by attribute ls_structure_factor_coef in category refine Y(calc) = the calculated amplitude specified by attribute ls_structure_factor_coef in category refine w = the least-squares weight and the sum is taken over the reflections of this class. refine_ls_class.code The code identifying a certain reflection class. This code must match a attribute code in category reflns_class. 1 m1 s2 0 refine_ls_restr Data items in the REFINE_LS_RESTR category record details about the restraints applied to various classes of parameters during the least-squares refinement. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:refine_ls_restrCategory> <PDBx:refine_ls_restr pdbx_refine_id="X-RAY DIFFRACTION" type="bond_d"> <PDBx:criterion>&gt; 2\s</PDBx:criterion> <PDBx:dev_ideal>0.018</PDBx:dev_ideal> <PDBx:dev_ideal_target>0.020</PDBx:dev_ideal_target> <PDBx:number>1654</PDBx:number> <PDBx:rejects>22</PDBx:rejects> </PDBx:refine_ls_restr> <PDBx:refine_ls_restr pdbx_refine_id="X-RAY DIFFRACTION" type="angle_d"> <PDBx:criterion>&gt; 2\s</PDBx:criterion> <PDBx:dev_ideal>0.038</PDBx:dev_ideal> <PDBx:dev_ideal_target>0.030</PDBx:dev_ideal_target> <PDBx:number>2246</PDBx:number> <PDBx:rejects>139</PDBx:rejects> </PDBx:refine_ls_restr> <PDBx:refine_ls_restr pdbx_refine_id="X-RAY DIFFRACTION" type="planar_d"> <PDBx:criterion>&gt; 2\s</PDBx:criterion> <PDBx:dev_ideal>0.043</PDBx:dev_ideal> <PDBx:dev_ideal_target>0.040</PDBx:dev_ideal_target> <PDBx:number>498</PDBx:number> <PDBx:rejects>21</PDBx:rejects> </PDBx:refine_ls_restr> <PDBx:refine_ls_restr pdbx_refine_id="X-RAY DIFFRACTION" type="planar"> <PDBx:criterion>&gt; 2\s</PDBx:criterion> <PDBx:dev_ideal>0.015</PDBx:dev_ideal> <PDBx:dev_ideal_target>0.020</PDBx:dev_ideal_target> <PDBx:number>270</PDBx:number> <PDBx:rejects>1</PDBx:rejects> </PDBx:refine_ls_restr> <PDBx:refine_ls_restr pdbx_refine_id="X-RAY DIFFRACTION" type="chiral"> <PDBx:criterion>&gt; 2\s</PDBx:criterion> <PDBx:dev_ideal>0.177</PDBx:dev_ideal> <PDBx:dev_ideal_target>0.150</PDBx:dev_ideal_target> <PDBx:number>278</PDBx:number> <PDBx:rejects>2</PDBx:rejects> </PDBx:refine_ls_restr> <PDBx:refine_ls_restr pdbx_refine_id="X-RAY DIFFRACTION" type="singtor_nbd"> <PDBx:criterion>&gt; 2\s</PDBx:criterion> <PDBx:dev_ideal>0.216</PDBx:dev_ideal> <PDBx:dev_ideal_target>0.500</PDBx:dev_ideal_target> <PDBx:number>582</PDBx:number> <PDBx:rejects>0</PDBx:rejects> </PDBx:refine_ls_restr> <PDBx:refine_ls_restr pdbx_refine_id="X-RAY DIFFRACTION" type="multtor_nbd"> <PDBx:criterion>&gt; 2\s</PDBx:criterion> <PDBx:dev_ideal>0.207</PDBx:dev_ideal> <PDBx:dev_ideal_target>0.500</PDBx:dev_ideal_target> <PDBx:number>419</PDBx:number> <PDBx:rejects>0</PDBx:rejects> </PDBx:refine_ls_restr> <PDBx:refine_ls_restr pdbx_refine_id="X-RAY DIFFRACTION" type="xyhbond_nbd"> <PDBx:criterion>&gt; 2\s</PDBx:criterion> <PDBx:dev_ideal>0.245</PDBx:dev_ideal> <PDBx:dev_ideal_target>0.500</PDBx:dev_ideal_target> <PDBx:number>149</PDBx:number> <PDBx:rejects>0</PDBx:rejects> </PDBx:refine_ls_restr> <PDBx:refine_ls_restr pdbx_refine_id="X-RAY DIFFRACTION" type="planar_tor"> <PDBx:criterion>&gt; 2\s</PDBx:criterion> <PDBx:dev_ideal>2.6</PDBx:dev_ideal> <PDBx:dev_ideal_target>3.0</PDBx:dev_ideal_target> <PDBx:number>203</PDBx:number> <PDBx:rejects>9</PDBx:rejects> </PDBx:refine_ls_restr> <PDBx:refine_ls_restr pdbx_refine_id="X-RAY DIFFRACTION" type="staggered_tor"> <PDBx:criterion>&gt; 2\s</PDBx:criterion> <PDBx:dev_ideal>17.4</PDBx:dev_ideal> <PDBx:dev_ideal_target>15.0</PDBx:dev_ideal_target> <PDBx:number>298</PDBx:number> <PDBx:rejects>31</PDBx:rejects> </PDBx:refine_ls_restr> <PDBx:refine_ls_restr pdbx_refine_id="X-RAY DIFFRACTION" type="orthonormal_tor"> <PDBx:criterion>&gt; 2\s</PDBx:criterion> <PDBx:dev_ideal>18.1</PDBx:dev_ideal> <PDBx:dev_ideal_target>20.0</PDBx:dev_ideal_target> <PDBx:number>12</PDBx:number> <PDBx:rejects>1</PDBx:rejects> </PDBx:refine_ls_restr> </PDBx:refine_ls_restrCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 refine_ls_restrCategory This property indicates that datablock has a category holder refine_ls_restrCategory. refine_ls_restrCategory This property indicates that refine_ls_restrCategory. has a category refine_ls_restr. refine_ls_restrItem Abstract datatype property for refine_ls_restr items. reference_to_refine_ls_restr cross-reference to refine_ls_restr. referenced_by_refine_ls_restr cross-reference from refine_ls_restr. refine_ls_restr.criterion A criterion used to define a parameter value that deviates significantly from its ideal value in the model obtained by restrained least-squares refinement. > 3\s refine_ls_restr.dev_ideal For the given parameter type, the root-mean-square deviation between the ideal values used as restraints in the least-squares refinement and the values obtained by refinement. For instance, bond distances may deviate by 0.018 \%A (r.m.s.) from ideal values in the current model. refine_ls_restr.dev_ideal_target For the given parameter type, the target root-mean-square deviation between the ideal values used as restraints in the least-squares refinement and the values obtained by refinement. refine_ls_restr.number The number of parameters of this type subjected to restraint in least-squares refinement. refine_ls_restr.pdbx_restraint_function The functional form of the restraint function used in the least-squares refinement. SINUSOIDAL HARMONIC SEMIHARMONIC refine_ls_restr.rejects The number of parameters of this type that deviate from ideal values by more than the amount defined in attribute criterion in category refine_ls_restr in the model obtained by restrained least-squares refinement. refine_ls_restr.weight The weighting value applied to this type of restraint in the least-squares refinement. refine_ls_restr.pdbx_refine_id This data item uniquely identifies a refinement within an entry. attribute pdbx_refine_id in category refine_ls_restr can be used to distinguish the results of joint refinements. refine_ls_restr.type The type of the parameter being restrained. Explicit sets of data values are provided for the programs PROTIN/PROLSQ (beginning with p_) and RESTRAIN (beginning with RESTRAIN_). As computer programs change, these data values are given as examples, not as an enumeration list. Computer programs that convert a data block to a refinement table will expect the exact form of the data values given here to be used. bond distance p_bond_d bond angle expressed as a distance p_angle_d planar 1,4 distance p_planar_d X-H bond distance p_xhbond_d X-H bond angle expressed as a distance p_xhangle_d hydrogen distance p_hydrog_d special distance p_special_d planes p_planar chiral centres p_chiral single-torsion non-bonded contact p_singtor_nbd multiple-torsion non-bonded contact p_multtor_nbd possible (X...Y) hydrogen bond p_xyhbond_nbd possible (X-H...Y) hydrogen bond p_xhyhbond_nbd special torsion angle p_special_tor planar torsion angle p_planar_tor staggered torsion angle p_staggered_tor orthonormal torsion angle p_orthonormal_tor main-chain bond isotropic displacement parameter p_mcbond_it main-chain angle isotropic displacement parameter p_mcangle_it side-chain bond isotropic displacement parameter p_scbond_it side-chain angle isotropic displacement parameter p_scangle_it X-H bond isotropic displacement parameter p_xhbond_it X-H angle isotropic displacement parameter p_xhangle_it special isotropic displacement parameter p_special_it The root-mean-square deviation of the difference between the values calculated from the structures used to compile the restraints dictionary parameters and the dictionary values themselves in the distance range less than 2.12 angstroms. RESTRAIN_Distances < 2.12 The root-mean-square deviation of the difference between the values calculated from the structures used to compile the restraints dictionary parameters and the dictionary values themselves in the distance range 2.12 - 2.625 angstroms. RESTRAIN_Distances 2.12 < D < 2.625 The root-mean-square deviation of the difference between the values calculated from the structures used to compile the restraints dictionary parameters and the dictionary values themselves in the distance range greater than 2.625 angstroms. RESTRAIN_Distances > 2.625 The root-mean-square deviation of the difference between the values calculated from the structures used to compile the restraints dictionary parameters and the dictionary values themselves for peptide planes. RESTRAIN_Peptide Planes The root-mean-square deviation of the difference between the values calculated from the structures used to compile the restraints dictionary parameters and the dictionary values themselves for rings and planes other than peptide planes. RESTRAIN_Ring and other planes RESTRAIN_rms diffs for Uiso atoms at dist 1.2-1.4 RESTRAIN_rms diffs for Uiso atoms at dist 1.4-1.6 RESTRAIN_rms diffs for Uiso atoms at dist 1.8-2.0 RESTRAIN_rms diffs for Uiso atoms at dist 2.0-2.2 RESTRAIN_rms diffs for Uiso atoms at dist 2.2-2.4 RESTRAIN_rms diffs for Uiso atoms at dist >2.4 0 refine_ls_restr_ncs Data items in the REFINE_LS_RESTR_NCS category record details about the restraints applied to atom positions in domains related by noncrystallographic symmetry during least-squares refinement, and also about the deviation of the restrained atomic parameters at the end of the refinement. It is expected that these values will only be reported once for each set of restrained domains. Example 1 - based on laboratory records for the collagen-like peptide, HYP-. <PDBx:refine_ls_restr_ncsCategory> <PDBx:refine_ls_restr_ncs pdbx_ordinal="1"> <PDBx:dom_id>d2</PDBx:dom_id> <PDBx:ncs_model_details> NCS restraint for pseudo-twofold symmetry between domains d1 and d2. Position weight coefficient given in Kcal/(mol \&#37;A^2^) and isotropic B weight coefficient given in \&#37;A^2^.</PDBx:ncs_model_details> <PDBx:pdbx_asym_id>A</PDBx:pdbx_asym_id> <PDBx:pdbx_ens_id>1</PDBx:pdbx_ens_id> <PDBx:pdbx_refine_id>X-RAY DIFFRACTION</PDBx:pdbx_refine_id> <PDBx:pdbx_type>medium positional</PDBx:pdbx_type> <PDBx:rms_dev_B_iso>0.16</PDBx:rms_dev_B_iso> <PDBx:rms_dev_position>0.09</PDBx:rms_dev_position> <PDBx:weight_B_iso>2.0</PDBx:weight_B_iso> <PDBx:weight_position>300.0</PDBx:weight_position> </PDBx:refine_ls_restr_ncs> </PDBx:refine_ls_restr_ncsCategory> 1 1 0 1 0 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 0 1 0 1 0 1 0 1 1 refine_ls_restr_ncsCategory This property indicates that datablock has a category holder refine_ls_restr_ncsCategory. refine_ls_restr_ncsCategory This property indicates that refine_ls_restr_ncsCategory. has a category refine_ls_restr_ncs. refine_ls_restr_ncsItem Abstract datatype property for refine_ls_restr_ncs items. reference_to_refine_ls_restr_ncs cross-reference to refine_ls_restr_ncs. referenced_by_refine_ls_restr_ncs cross-reference from refine_ls_restr_ncs. refine_ls_restr_ncs.dom_id This data item is a pointer to attribute id in category struct_ncs_dom in the STRUCT_NCS_DOM category. refine_ls_restr_ncs.ncs_model_details Special aspects of the manner in which noncrystallographic restraints were applied to atomic parameters in the domain specified by attribute dom_id in category refine_ls_restr_ncs and equivalent atomic parameters in the domains against which it was restrained. refine_ls_restr_ncs.pdbx_asym_id A reference to attribute id in category struct_asym. refine_ls_restr_ncs.pdbx_auth_asym_id A reference to the PDB Chain ID refine_ls_restr_ncs.pdbx_ens_id This is a unique identifier for a collection NCS related domains. This references item '_struct_ncs_dom.pdbx_ens_id'. refine_ls_restr_ncs.pdbx_number Records the number restraints in the contributing to the RMS statistic. refine_ls_restr_ncs.pdbx_refine_id This data item uniquely identifies a refinement within an entry. attribute pdbx_refine_id in category refine_ls_restr_ncs can be used to distinguish the results of joint refinements. refine_ls_restr_ncs.pdbx_rms Records the standard deviation in the restraint between NCS related domains. refine_ls_restr_ncs.pdbx_type The type of NCS restraint. (for example: tight positional) refine_ls_restr_ncs.pdbx_weight Records the weight used for NCS restraint. refine_ls_restr_ncs.rms_dev_B_iso The root-mean-square deviation in equivalent isotropic displacement parameters in the domain specified by attribute dom_id in category refine_ls_restr_ncs and in the domains against which it was restrained. refine_ls_restr_ncs.rms_dev_position The root-mean-square deviation in equivalent atom positions in the domain specified by attribute dom_id in category refine_ls_restr_ncs and in the domains against which it was restrained. refine_ls_restr_ncs.weight_B_iso The value of the weighting coefficient used in noncrystallographic symmetry restraint of isotropic displacement parameters in the domain specified by attribute dom_id in category refine_ls_restr_ncs to equivalent isotropic displacement parameters in the domains against which it was restrained. refine_ls_restr_ncs.weight_position The value of the weighting coefficient used in noncrystallographic symmetry restraint of atom positions in the domain specified by attribute dom_id in category refine_ls_restr_ncs to equivalent atom positions in the domains against which it was restrained. refine_ls_restr_ncs.pdbx_ordinal An ordinal index for the list of NCS restraints. 0 refine_ls_restr_type Data items in the REFINE_LS_RESTR_TYPE category record details about the restraint types used in the least-squares refinement. Example 1 - based on RESTRAIN refinement for the CCP4 test data set toxd. <PDBx:refine_ls_restrCategory> <PDBx:refine_ls_restr type="RESTRAIN_Distances &lt; 2.12"> <PDBx:dev_ideal>0.005</PDBx:dev_ideal> <PDBx:dev_ideal_target>0.022</PDBx:dev_ideal_target> <PDBx:number>509</PDBx:number> </PDBx:refine_ls_restr> <PDBx:refine_ls_restr type="RESTRAIN_Distances 2.12 &lt; D &lt; 2.625"> <PDBx:dev_ideal>0.016</PDBx:dev_ideal> <PDBx:dev_ideal_target>0.037</PDBx:dev_ideal_target> <PDBx:number>671</PDBx:number> </PDBx:refine_ls_restr> <PDBx:refine_ls_restr type="RESTRAIN_Distances &gt; 2.625"> <PDBx:dev_ideal>0.034</PDBx:dev_ideal> <PDBx:dev_ideal_target>0.043</PDBx:dev_ideal_target> <PDBx:number>39</PDBx:number> </PDBx:refine_ls_restr> <PDBx:refine_ls_restr type="RESTRAIN_Peptide Planes"> <PDBx:dev_ideal>0.002</PDBx:dev_ideal> <PDBx:dev_ideal_target>0.010</PDBx:dev_ideal_target> <PDBx:number>59</PDBx:number> </PDBx:refine_ls_restr> <PDBx:refine_ls_restr type="RESTRAIN_Ring and other planes"> <PDBx:dev_ideal>0.014</PDBx:dev_ideal> <PDBx:dev_ideal_target>0.010</PDBx:dev_ideal_target> <PDBx:number>26</PDBx:number> </PDBx:refine_ls_restr> <PDBx:refine_ls_restr type="RESTRAIN_rms diffs for Uiso atoms at dist 1.2-1.4"> <PDBx:dev_ideal>0.106</PDBx:dev_ideal> <PDBx:dev_ideal_target xsi:nil="true" /> <PDBx:number>212</PDBx:number> </PDBx:refine_ls_restr> <PDBx:refine_ls_restr type="RESTRAIN_rms diffs for Uiso atoms at dist 1.4-1.6"> <PDBx:dev_ideal>0.101</PDBx:dev_ideal> <PDBx:dev_ideal_target xsi:nil="true" /> <PDBx:number>288</PDBx:number> </PDBx:refine_ls_restr> <PDBx:refine_ls_restr type="RESTRAIN_rms diffs for Uiso atoms at dist 1.8-2.0"> <PDBx:dev_ideal>0.077</PDBx:dev_ideal> <PDBx:dev_ideal_target xsi:nil="true" /> <PDBx:number>6</PDBx:number> </PDBx:refine_ls_restr> <PDBx:refine_ls_restr type="RESTRAIN_rms diffs for Uiso atoms at dist 2.0-2.2"> <PDBx:dev_ideal>0.114</PDBx:dev_ideal> <PDBx:dev_ideal_target xsi:nil="true" /> <PDBx:number>10</PDBx:number> </PDBx:refine_ls_restr> <PDBx:refine_ls_restr type="RESTRAIN_rms diffs for Uiso atoms at dist 2.2-2.4"> <PDBx:dev_ideal>0.119</PDBx:dev_ideal> <PDBx:dev_ideal_target xsi:nil="true" /> <PDBx:number>215</PDBx:number> </PDBx:refine_ls_restr> <PDBx:refine_ls_restr type="RESTRAIN_rms diffs for Uiso atoms at dist &gt;2.4"> <PDBx:dev_ideal>0.106</PDBx:dev_ideal> <PDBx:dev_ideal_target xsi:nil="true" /> <PDBx:number>461</PDBx:number> </PDBx:refine_ls_restr> </PDBx:refine_ls_restrCategory> <PDBx:refine_ls_restr_typeCategory> <PDBx:refine_ls_restr_type type="RESTRAIN_Distances &lt; 2.12"> <PDBx:distance_cutoff_high>2.12</PDBx:distance_cutoff_high> <PDBx:distance_cutoff_low xsi:nil="true" /> </PDBx:refine_ls_restr_type> <PDBx:refine_ls_restr_type type="RESTRAIN_Distances 2.12 &lt; D &lt; 2.625"> <PDBx:distance_cutoff_high>2.625</PDBx:distance_cutoff_high> <PDBx:distance_cutoff_low>2.12</PDBx:distance_cutoff_low> </PDBx:refine_ls_restr_type> <PDBx:refine_ls_restr_type type="RESTRAIN_Distances &gt; 2.625"> <PDBx:distance_cutoff_high xsi:nil="true" /> <PDBx:distance_cutoff_low>2.625</PDBx:distance_cutoff_low> </PDBx:refine_ls_restr_type> <PDBx:refine_ls_restr_type type="RESTRAIN_Peptide Planes"> <PDBx:distance_cutoff_high xsi:nil="true" /> <PDBx:distance_cutoff_low xsi:nil="true" /> </PDBx:refine_ls_restr_type> <PDBx:refine_ls_restr_type type="RESTRAIN_Ring and other planes"> <PDBx:distance_cutoff_high xsi:nil="true" /> <PDBx:distance_cutoff_low xsi:nil="true" /> </PDBx:refine_ls_restr_type> <PDBx:refine_ls_restr_type type="RESTRAIN_rms diffs for Uiso atoms at dist 1.2-1.4"> <PDBx:distance_cutoff_high>1.4</PDBx:distance_cutoff_high> <PDBx:distance_cutoff_low>1.2</PDBx:distance_cutoff_low> </PDBx:refine_ls_restr_type> <PDBx:refine_ls_restr_type type="RESTRAIN_rms diffs for Uiso atoms at dist 1.4-1.6"> <PDBx:distance_cutoff_high>1.6</PDBx:distance_cutoff_high> <PDBx:distance_cutoff_low>1.4</PDBx:distance_cutoff_low> </PDBx:refine_ls_restr_type> <PDBx:refine_ls_restr_type type="RESTRAIN_rms diffs for Uiso atoms at dist 1.8-2.0"> <PDBx:distance_cutoff_high>2.0</PDBx:distance_cutoff_high> <PDBx:distance_cutoff_low>1.8</PDBx:distance_cutoff_low> </PDBx:refine_ls_restr_type> <PDBx:refine_ls_restr_type type="RESTRAIN_rms diffs for Uiso atoms at dist 2.0-2.2"> <PDBx:distance_cutoff_high>2.2</PDBx:distance_cutoff_high> <PDBx:distance_cutoff_low>2.0</PDBx:distance_cutoff_low> </PDBx:refine_ls_restr_type> <PDBx:refine_ls_restr_type type="RESTRAIN_rms diffs for Uiso atoms at dist 2.2-2.4"> <PDBx:distance_cutoff_high>2.4</PDBx:distance_cutoff_high> <PDBx:distance_cutoff_low>2.2</PDBx:distance_cutoff_low> </PDBx:refine_ls_restr_type> <PDBx:refine_ls_restr_type type="RESTRAIN_rms diffs for Uiso atoms at dist &gt;2.4"> <PDBx:distance_cutoff_high xsi:nil="true" /> <PDBx:distance_cutoff_low>2.4</PDBx:distance_cutoff_low> </PDBx:refine_ls_restr_type> </PDBx:refine_ls_restr_typeCategory> 0 1 0 1 1 refine_ls_restr_typeCategory This property indicates that datablock has a category holder refine_ls_restr_typeCategory. refine_ls_restr_typeCategory This property indicates that refine_ls_restr_typeCategory. has a category refine_ls_restr_type. refine_ls_restr_typeItem Abstract datatype property for refine_ls_restr_type items. reference_to_refine_ls_restr_type cross-reference to refine_ls_restr_type. referenced_by_refine_ls_restr_type cross-reference from refine_ls_restr_type. refine_ls_restr_type.distance_cutoff_high The upper limit in angstroms of the distance range applied to the current restraint type. refine_ls_restr_type.distance_cutoff_low The lower limit in angstroms of the distance range applied to the current restraint type. refine_ls_restr_type.type This data item is a pointer to attribute type in category refine_ls_restr in the REFINE_LS_RESTR category. 0 refine_ls_shell Data items in the REFINE_LS_SHELL category record details about the results of the least-squares refinement broken down into shells of resolution. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:refine_ls_shellCategory> <PDBx:refine_ls_shell d_res_high="4.51" pdbx_refine_id="X-RAY DIFFRACTION"> <PDBx:R_factor_obs>0.196</PDBx:R_factor_obs> <PDBx:d_res_low>8.00</PDBx:d_res_low> <PDBx:number_reflns_obs>1226</PDBx:number_reflns_obs> </PDBx:refine_ls_shell> <PDBx:refine_ls_shell d_res_high="3.48" pdbx_refine_id="X-RAY DIFFRACTION"> <PDBx:R_factor_obs>0.146</PDBx:R_factor_obs> <PDBx:d_res_low>4.51</PDBx:d_res_low> <PDBx:number_reflns_obs>1679</PDBx:number_reflns_obs> </PDBx:refine_ls_shell> <PDBx:refine_ls_shell d_res_high="2.94" pdbx_refine_id="X-RAY DIFFRACTION"> <PDBx:R_factor_obs>0.160</PDBx:R_factor_obs> <PDBx:d_res_low>3.48</PDBx:d_res_low> <PDBx:number_reflns_obs>2014</PDBx:number_reflns_obs> </PDBx:refine_ls_shell> <PDBx:refine_ls_shell d_res_high="2.59" pdbx_refine_id="X-RAY DIFFRACTION"> <PDBx:R_factor_obs>0.182</PDBx:R_factor_obs> <PDBx:d_res_low>2.94</PDBx:d_res_low> <PDBx:number_reflns_obs>2147</PDBx:number_reflns_obs> </PDBx:refine_ls_shell> <PDBx:refine_ls_shell d_res_high="2.34" pdbx_refine_id="X-RAY DIFFRACTION"> <PDBx:R_factor_obs>0.193</PDBx:R_factor_obs> <PDBx:d_res_low>2.59</PDBx:d_res_low> <PDBx:number_reflns_obs>2127</PDBx:number_reflns_obs> </PDBx:refine_ls_shell> <PDBx:refine_ls_shell d_res_high="2.15" pdbx_refine_id="X-RAY DIFFRACTION"> <PDBx:R_factor_obs>0.203</PDBx:R_factor_obs> <PDBx:d_res_low>2.34</PDBx:d_res_low> <PDBx:number_reflns_obs>2061</PDBx:number_reflns_obs> </PDBx:refine_ls_shell> <PDBx:refine_ls_shell d_res_high="2.00" pdbx_refine_id="X-RAY DIFFRACTION"> <PDBx:R_factor_obs>0.188</PDBx:R_factor_obs> <PDBx:d_res_low>2.15</PDBx:d_res_low> <PDBx:number_reflns_obs>1647</PDBx:number_reflns_obs> </PDBx:refine_ls_shell> </PDBx:refine_ls_shellCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 refine_ls_shellCategory This property indicates that datablock has a category holder refine_ls_shellCategory. refine_ls_shellCategory This property indicates that refine_ls_shellCategory. has a category refine_ls_shell. refine_ls_shellItem Abstract datatype property for refine_ls_shell items. reference_to_refine_ls_shell cross-reference to refine_ls_shell. referenced_by_refine_ls_shell cross-reference from refine_ls_shell. refine_ls_shell.R_factor_R_free Residual factor R for reflections that satisfy the resolution limits established by attribute d_res_high in category refine_ls_shell and attribute d_res_low in category refine_ls_shell and the observation limit established by attribute observed_criterion in category reflns, and that were used as the test reflections (i.e. were excluded from the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in attribute R_free_details. in category reflns sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflections refine_ls_shell.R_factor_R_free_error The estimated error in attribute R_factor_R_free. in category refine_ls_shell The method used to estimate the error is described in the item attribute ls_R_factor_R_free_error_details in category refine. refine_ls_shell.R_factor_R_work Residual factor R for reflections that satisfy the resolution limits established by attribute d_res_high in category refine_ls_shell and attribute d_res_low in category refine_ls_shell and the observation limit established by attribute observed_criterion in category reflns, and that were used as the working reflections (i.e. were included in the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in attribute R_free_details. in category reflns sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflections refine_ls_shell.R_factor_all Residual factor R for reflections that satisfy the resolution limits established by attribute d_res_high in category refine_ls_shell and attribute d_res_low. in category refine_ls_shell sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflections refine_ls_shell.R_factor_obs Residual factor R for reflections that satisfy the resolution limits established by attribute d_res_high in category refine_ls_shell and attribute d_res_low in category refine_ls_shell and the observation criterion established by attribute observed_criterion. in category reflns sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflections refine_ls_shell.d_res_low The highest value for the interplanar spacings for the reflection data in this shell. This is called the lowest resolution. refine_ls_shell.number_reflns_R_free The number of reflections that satisfy the resolution limits established by attribute d_res_high in category refine_ls_shell and attribute d_res_low in category refine_ls_shell and the observation limit established by attribute observed_criterion in category reflns, and that were used as the test reflections (i.e. were excluded from the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in attribute R_free_details in category reflns. refine_ls_shell.number_reflns_R_work The number of reflections that satisfy the resolution limits established by attribute d_res_high in category refine_ls_shell and attribute d_res_low in category refine_ls_shell and the observation limit established by attribute observed_criterion in category reflns, and that were used as the working reflections (i.e. were included in the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in attribute R_free_details in category reflns. refine_ls_shell.number_reflns_all The number of reflections that satisfy the resolution limits established by attribute d_res_high in category refine_ls_shell and attribute d_res_low in category refine_ls_shell. refine_ls_shell.number_reflns_obs The number of reflections that satisfy the resolution limits established by attribute d_res_high in category refine_ls_shell and attribute d_res_low in category refine_ls_shell and the observation criterion established by attribute observed_criterion in category reflns. refine_ls_shell.pdbx_R_complete The crystallographic reliability index Rcomplete for reflections that satisfy the resolution limits established by attribute d_res_high in category refine_ls_shell and attribute d_res_low in category refine_ls_shell and the observation limit established by attribute observed_criterion in category reflns Ref: Luebben, J., Gruene, T., (2015). Proc.Nat.Acad.Sci. 112(29) 8999-9003 refine_ls_shell.pdbx_fsc_free Fourier Shell Correlation (FSC) between model and observed structure factors for reflections not included in refinement. FSC is a measure of the agreement between observed and calculated structure factors as complex numbers. (sum(|F~o~| |F~c~| fom cos(phi~c~-phi~o~))) FSC~free~ = -------------------------------------- (sum(|F~o~|^2^) (sum(|F~c~|^2^)))^1/2^ |F~o~| = amplitude of observed structure factor |F~c~| = amplitude of calculated structure factor phi~o~ = phase of observed structure factor phi~c~ = phase of calculated structure factor fom = figure of merit of the experimental phases. Summation is carried over all free reflections in the resolution shell. Ref: Rosenthal P.B., Henderson R. "Optimal determination of particle orientation, absolute hand, and contrast loss in single-particle electron cryomicroscopy. Journal of Molecular Biology. 2003;333(4):721-745, equation (A6). refine_ls_shell.pdbx_fsc_work Fourier Shell Correlation (FSC) between model and observed structure factors for reflections included in refinement. FSC is a measure of the agreement between observed and calculated structure factors as complex numbers. (sum(|F~o~| |F~c~| fom cos(phi~c~-phi~o~))) FSC~work~ = -------------------------------------- (sum(|F~o~|^2^) (sum(|F~c~|^2^)))^1/2^ |F~o~| = amplitude of observed structure factor |F~c~| = amplitude of calculated structure factor phi~o~ = phase of observed structure factor phi~c~ = phase of calculated structure factor fom = figure of merit of the experimental phases. Summation is carried over all working reflections in the resolution shell. Ref: Rosenthal P.B., Henderson R. "Optimal determination of particle orientation, absolute hand, and contrast loss in single-particle electron cryomicroscopy. Journal of Molecular Biology. 2003;333(4):721-745, equation (A6). refine_ls_shell.pdbx_phase_error The average phase error for all reflections in the resolution shell. 0.30 refine_ls_shell.pdbx_total_number_of_bins_used Total number of bins used. refine_ls_shell.percent_reflns_R_free The number of reflections that satisfy the resolution limits established by attribute d_res_high in category refine_ls_shell and attribute d_res_low in category refine_ls_shell and the observation limit established by attribute observed_criterion in category reflns, and that were used as the test reflections (i.e. were excluded from the refinement) when the refinement included the calculation of a 'free' R factor, expressed as a percentage of the number of geometrically observable reflections that satisfy the reflection limits. refine_ls_shell.percent_reflns_obs The number of reflections that satisfy the resolution limits established by attribute d_res_high in category refine_ls_shell and attribute d_res_low in category refine_ls_shell and the observation criterion established by attribute observed_criterion in category reflns, expressed as a percentage of the number of geometrically observable reflections that satisfy the resolution limits. refine_ls_shell.redundancy_reflns_all The ratio of the total number of observations of the reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low to the number of crystallographically unique reflections that satisfy the same limits. refine_ls_shell.redundancy_reflns_obs The ratio of the total number of observations of the reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation criterion established by attribute observed_criterion in category reflns to the number of crystallographically unique reflections that satisfy the same limits. refine_ls_shell.wR_factor_R_free Weighted residual factor wR for reflections that satisfy the resolution limits established by attribute d_res_high in category refine_ls_shell and attribute d_res_low in category refine_ls_shell and the observation limit established by attribute observed_criterion in category reflns, and that were used as the test reflections (i.e. were excluded from the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in attribute R_free_details. in category reflns ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ wR = ( ---------------------------- ) ( sum|w Y~obs~^2^| ) Y~obs~ = the observed amplitude specified by attribute ls_structure_factor_coef in category refine Y~calc~ = the calculated amplitude specified by attribute ls_structure_factor_coef in category refine w = the least-squares weight sum is taken over the specified reflections refine_ls_shell.wR_factor_R_work Weighted residual factor wR for reflections that satisfy the resolution limits established by attribute d_res_high in category refine_ls_shell and attribute d_res_low in category refine_ls_shell and the observation limit established by attribute observed_criterion in category reflns, and that were used as the working reflections (i.e. were included in the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in attribute R_free_details. in category reflns ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ wR = ( ---------------------------- ) ( sum|w Y~obs~^2^| ) Y~obs~ = the observed amplitude specified by attribute ls_structure_factor_coef in category refine Y~calc~ = the calculated amplitude specified by attribute ls_structure_factor_coef in category refine w = the least-squares weight sum is taken over the specified reflections refine_ls_shell.wR_factor_all Weighted residual factor wR for reflections that satisfy the resolution limits established by attribute d_res_high in category refine_ls_shell and attribute d_res_low. in category refine_ls_shell ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ wR = ( ---------------------------- ) ( sum|w Y~obs~^2^| ) Y~obs~ = the observed amplitude specified by attribute ls_structure_factor_coef in category refine Y~calc~ = the calculated amplitude specified by attribute ls_structure_factor_coef in category refine w = the least-squares weight sum is taken over the specified reflections refine_ls_shell.wR_factor_obs Weighted residual factor wR for reflections that satisfy the resolution limits established by attribute d_res_high in category refine_ls_shell and attribute d_res_low in category refine_ls_shell and the observation criterion established by attribute observed_criterion. in category reflns ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ wR = ( ---------------------------- ) ( sum|w Y~obs~^2^| ) Y~obs~ = the observed amplitude specified by attribute ls_structure_factor_coef in category refine Y~calc~ = the calculated amplitude specified by attribute ls_structure_factor_coef in category refine w = the least-squares weight sum is taken over the specified reflections refine_ls_shell.d_res_high The lowest value for the interplanar spacings for the reflection data in this shell. This is called the highest resolution. refine_ls_shell.pdbx_refine_id This data item uniquely identifies a refinement within an entry. attribute pdbx_refine_id in category refine_ls_shell can be used to distinguish the results of joint refinements. 0 refine_occupancy Data items in the REFINE_OCCUPANCY category record details about the treatment of atom occupancies during refinement. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:refine_occupancyCategory> <PDBx:refine_occupancy class="protein" pdbx_refine_id="X-RAY DIFFRACTION"> <PDBx:details xsi:nil="true" /> <PDBx:treatment>fix</PDBx:treatment> <PDBx:value>1.00</PDBx:value> </PDBx:refine_occupancy> <PDBx:refine_occupancy class="solvent" pdbx_refine_id="X-RAY DIFFRACTION"> <PDBx:details xsi:nil="true" /> <PDBx:treatment>fix</PDBx:treatment> <PDBx:value>1.00</PDBx:value> </PDBx:refine_occupancy> <PDBx:refine_occupancy class="inhibitor orientation 1" pdbx_refine_id="X-RAY DIFFRACTION"> <PDBx:details xsi:nil="true" /> <PDBx:treatment>fix</PDBx:treatment> <PDBx:value>0.65</PDBx:value> </PDBx:refine_occupancy> <PDBx:refine_occupancy class="inhibitor orientation 2" pdbx_refine_id="X-RAY DIFFRACTION"> <PDBx:details> The inhibitor binds to the enzyme in two alternative conformations. The occupancy of each conformation was adjusted so as to result in approximately equal mean thermal factors for the atoms in each conformation.</PDBx:details> <PDBx:treatment>fix</PDBx:treatment> <PDBx:value>0.35</PDBx:value> </PDBx:refine_occupancy> </PDBx:refine_occupancyCategory> 0 1 0 1 0 1 1 1 refine_occupancyCategory This property indicates that datablock has a category holder refine_occupancyCategory. refine_occupancyCategory This property indicates that refine_occupancyCategory. has a category refine_occupancy. refine_occupancyItem Abstract datatype property for refine_occupancy items. reference_to_refine_occupancy cross-reference to refine_occupancy. referenced_by_refine_occupancy cross-reference from refine_occupancy. refine_occupancy.details A description of special aspects of the occupancy refinement for a class of atoms described in attribute class in category refine_occupancy. The inhibitor binds to the enzyme in two alternative conformations. The occupancy of each conformation was adjusted so as to result in approximately equal mean thermal factors for the atoms in each conformation. fix ref The treatment of occupancies for a class of atoms described in attribute class in category refine_occupancy. refine_occupancy.value The value of occupancy assigned to a class of atoms defined in attribute class in category refine_occupancy. Meaningful only for atoms with fixed occupancy. 1.0 0.41 refine_occupancy.class The class of atoms treated similarly for occupancy refinement. all protein solvent sugar-phosphate backbone refine_occupancy.pdbx_refine_id This data item uniquely identifies a refinement within an entry. attribute pdbx_refine_id in category refine_occupancy can be used to distinguish the results of joint refinements. 0 refln Data items in the REFLN category record details about the reflection data used to determine the ATOM_SITE data items. The REFLN data items refer to individual reflections and must be included in looped lists. The REFLNS data items specify the parameters that apply to all reflections. The REFLNS data items are not looped. Example 1 - based on data set fetod of Todres, Yanovsky, Ermekov & Struchkov [Acta Cryst. (1993), C49, 1352-1354]. <PDBx:reflnCategory> <PDBx:refln index_h="2" index_k="0" index_l="0"> <PDBx:F_squared_calc>85.57</PDBx:F_squared_calc> <PDBx:F_squared_meas>58.90</PDBx:F_squared_meas> <PDBx:F_squared_sigma>1.45</PDBx:F_squared_sigma> <PDBx:status>o</PDBx:status> </PDBx:refln> <PDBx:refln index_h="3" index_k="0" index_l="0"> <PDBx:F_squared_calc>15718.18</PDBx:F_squared_calc> <PDBx:F_squared_meas>15631.06</PDBx:F_squared_meas> <PDBx:F_squared_sigma>30.40</PDBx:F_squared_sigma> <PDBx:status>o</PDBx:status> </PDBx:refln> <PDBx:refln index_h="4" index_k="0" index_l="0"> <PDBx:F_squared_calc>55613.11</PDBx:F_squared_calc> <PDBx:F_squared_meas>49840.09</PDBx:F_squared_meas> <PDBx:F_squared_sigma>61.86</PDBx:F_squared_sigma> <PDBx:status>o</PDBx:status> </PDBx:refln> <PDBx:refln index_h="5" index_k="0" index_l="0"> <PDBx:F_squared_calc>246.85</PDBx:F_squared_calc> <PDBx:F_squared_meas>241.86</PDBx:F_squared_meas> <PDBx:F_squared_sigma>10.02</PDBx:F_squared_sigma> <PDBx:status>o</PDBx:status> </PDBx:refln> <PDBx:refln index_h="6" index_k="0" index_l="0"> <PDBx:F_squared_calc>82.16</PDBx:F_squared_calc> <PDBx:F_squared_meas>69.97</PDBx:F_squared_meas> <PDBx:F_squared_sigma>1.93</PDBx:F_squared_sigma> <PDBx:status>o</PDBx:status> </PDBx:refln> <PDBx:refln index_h="7" index_k="0" index_l="0"> <PDBx:F_squared_calc>1133.62</PDBx:F_squared_calc> <PDBx:F_squared_meas>947.79</PDBx:F_squared_meas> <PDBx:F_squared_sigma>11.78</PDBx:F_squared_sigma> <PDBx:status>o</PDBx:status> </PDBx:refln> <PDBx:refln index_h="8" index_k="0" index_l="0"> <PDBx:F_squared_calc>2558.04</PDBx:F_squared_calc> <PDBx:F_squared_meas>2453.33</PDBx:F_squared_meas> <PDBx:F_squared_sigma>20.44</PDBx:F_squared_sigma> <PDBx:status>o</PDBx:status> </PDBx:refln> <PDBx:refln index_h="9" index_k="0" index_l="0"> <PDBx:F_squared_calc>283.88</PDBx:F_squared_calc> <PDBx:F_squared_meas>393.66</PDBx:F_squared_meas> <PDBx:F_squared_sigma>7.79</PDBx:F_squared_sigma> <PDBx:status>o</PDBx:status> </PDBx:refln> <PDBx:refln index_h="10" index_k="0" index_l="0"> <PDBx:F_squared_calc>283.70</PDBx:F_squared_calc> <PDBx:F_squared_meas>171.98</PDBx:F_squared_meas> <PDBx:F_squared_sigma>4.26</PDBx:F_squared_sigma> <PDBx:status>o</PDBx:status> </PDBx:refln> </PDBx:reflnCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 reflnCategory This property indicates that datablock has a category holder reflnCategory. reflnCategory This property indicates that reflnCategory. has a category refln. reflnItem Abstract datatype property for refln items. reference_to_refln cross-reference to refln. referenced_by_refln cross-reference from refln. refln.A_calc The calculated value of structure-factor component A in electrons. A = |F|cos(phase) refln.A_calc_au The calculated value of structure-factor component A in arbitrary units. A = |F|cos(phase) refln.A_meas The measured value of structure-factor component A in electrons. A = |F|cos(phase) refln.A_meas_au The measured value of structure-factor component A in arbitrary units. A = |F|cos(phase) refln.B_calc The calculated value of structure-factor component B in electrons. B = |F|sin(phase) refln.B_calc_au The calculated value of structure-factor component B in arbitrary units. B = |F|sin(phase) refln.B_meas The measured value of structure-factor component B in electrons. B = |F|sin(phase) refln.B_meas_au The measured value of structure-factor component B in arbitrary units. B = |F|sin(phase) refln.F_calc The calculated value of the structure factor in electrons. refln.F_calc_au The calculated value of the structure factor in arbitrary units. refln.F_meas The measured value of the structure factor in electrons. refln.F_meas_au The measured value of the structure factor in arbitrary units. refln.F_meas_sigma The standard uncertainty (estimated standard deviation) of attribute F_meas in category refln in electrons. refln.F_meas_sigma_au The standard uncertainty (estimated standard deviation) of attribute F_meas_au in category refln in arbitrary units. refln.F_squared_calc The calculated value of the squared structure factor in electrons squared. refln.F_squared_meas The measured value of the squared structure factor in electrons squared. refln.F_squared_sigma The standard uncertainty (derived from measurement) of the squared structure factor in electrons squared. refln.class_code The code identifying the class to which this reflection has been assigned. This code must match a value of attribute code. in category reflns_class Reflections may be grouped into classes for a variety of purposes. For example, for modulated structures each reflection class may be defined by the number m=sum|m~i~|, where the m~i~ are the integer coefficients that, in addition to h,k,l, index the corresponding diffraction vector in the basis defined for the reciprocal lattice. refln.crystal_id This data item is a pointer to attribute id in category exptl_crystal in the EXPTL_CRYSTAL category. refln.d_spacing The d spacing in angstroms for this reflection. This is related to the (sin theta)/lambda value by the expression attribute d_spacing in category refln = 2/(_refln.sint/lambda). refln.fom The figure of merit m for this reflection. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~a~ = the probability that the phase angle a is correct int is taken over the range alpha = 0 to 2 pi. o < - x h l Classification of a reflection so as to indicate its status with respect to inclusion in the refinement and the calculation of R factors. refln.intensity_calc The calculated value of the intensity in the same units as attribute intensity_meas in category refln. refln.intensity_meas The measured value of the intensity. refln.intensity_sigma The standard uncertainty (derived from measurement) of the intensity in the same units as attribute intensity_meas in category refln. refln.mean_path_length_tbar Mean path length in millimetres through the crystal for this reflection. refln.pdbx_DELFWT The weighted structure factor amplitude for the mFo-DFc map. refln.pdbx_DELPHWT The weighted phase for the mFo-DFc map. refln.pdbx_FWT The weighted structure factor amplitude for the 2mFo-DFc map. refln.pdbx_F_calc_part_solvent The calculated value of the structure factor in arbitrary units reflecting only the contribution of the solvent model. refln.pdbx_F_calc_with_solvent The calculated value of the structure factor in arbitrary units including the contribution of the solvent model. refln.pdbx_F_minus The structure factor F(-h,-k,-l) of the Friedel pair. refln.pdbx_F_minus_sigma The standard uncertainty (derived from measurement) of the structure factor F(-h,-k,-l) of the Friedel pair. refln.pdbx_F_plus The structure factor F(h,k,l) of the Friedel pair. refln.pdbx_F_plus_sigma The standard uncertainty (derived from measurement) of the structure factor F(h,k,l) of the Friedel pair. refln.pdbx_HL_A_iso The isomorphous Hendrickson-Lattman coefficient A~iso~ for this reflection. Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta Cryst. B26, 136-143. refln.pdbx_HL_B_iso The isomorphous Hendrickson-Lattman coefficient B~iso~ for this reflection. Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta Cryst. B26, 136-143. refln.pdbx_HL_C_iso The isomorphous Hendrickson-Lattman coefficient C~iso~ for this reflection. Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta Cryst. B26, 136-143. refln.pdbx_HL_D_iso The isomorphous Hendrickson-Lattman coefficient D~iso~ for this reflection. Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta Cryst. B26, 136-143. refln.pdbx_I_minus The intensity of the I(-h,-k,-l) partner of the Friedel pair. refln.pdbx_I_minus_sigma The standard uncertainty (derived from measurement) of the intensity I(-h,-k,-l) partner of the Friedel pair. refln.pdbx_I_plus The intensity of the I(h,k,l) partner of the Friedel pair. refln.pdbx_I_plus_sigma The standard uncertainty (derived from measurement) of the intensity I(h,k,l) partner of the Friedel pair. refln.pdbx_PHWT The weighted phase for the 2mFo-DFc map. refln.pdbx_anom_difference The amplitude difference of the Friedel pair, D(hkl) = F(hkl) - F(-h-k-l). refln.pdbx_anom_difference_sigma The standard deviation of the amplitude difference of the Friedel pair, D(hkl) = F(hkl) - F(-h-k-l). refln.pdbx_anomalous_diff The measured anomalous difference. refln.pdbx_anomalous_diff_sigma The standard deviation in the anomalous difference. refln.pdbx_cos_phase_calc The cosine of the calculated phase refln.pdbx_diffrn_id An optional identifier for the diffraction data set containing this reflection. refln.pdbx_fiber_F_meas_au The measured diffraction amplitude for this fiber reflection in arbitrary units. refln.pdbx_fiber_coordinate The coordinate position in reciprocal space along the fiber layer line for this reflection. refln.pdbx_fiber_layer The fiber layer line for this reflection. refln.pdbx_phase_calc_part_solvent The calculated structure-factor phase in degrees reflecting only the contribution of the solvent model. refln.pdbx_phase_calc_with_solvent The calculated structure-factor phase in degrees including the contribution of the solvent model. refln.pdbx_phase_cycle The phasing cycle. refln.pdbx_r_free_flag The R-free flag originally assigned to the reflection. The convention used for labeling the work and test sets differs depending on choice of data processing software and refinement program. refln.pdbx_signal The signal value for this reflection as defined by _reflns.pdbx_signal_type and _reflns.pdbx_signal_details as calculated by attribute pdbx_signal_software_id in category reflns. m o u The status of a reflection related to attribute pdbx_signal. in category refln A measured reflection counts as observed if: _refln.pdbx_signal >= _reflns.pdbx_observed_signal_threshold and unobserved if: _refln.pdbx_signal < _reflns.pdbx_observed_signal_threshold An unmeasured but observable reflection is one that has not been measured, but the data processing has determined that it would have been expected to be observed had it been measured. An unmeasured and unobservable reflection is one that the data processing has determined would not have been expected to be observed. In datasets in which attribute pdbx_signal in category refln has been populated, a null (?) value for this item indicates an unmeasured reflection for which it is not known whether it is observable or not. refln.pdbx_sin_phase_calc The sine of the calculated phase. refln.phase_calc The calculated structure-factor phase in degrees. refln.phase_meas The measured structure-factor phase in degrees. incl excl extn Status of a reflection in the structure-refinement process. refln.scale_group_code This data item is a pointer to attribute group_code in category reflns_scale in the REFLNS_SCALE category. refln.sint_over_lambda The (sin theta)/lambda value in reciprocal angstroms for this reflection. o < - x h l f Classification of a reflection so as to indicate its status with respect to inclusion in the refinement and the calculation of R factors. refln.symmetry_epsilon The symmetry reinforcement factor corresponding to the number of times the reflection indices are generated identically from the space-group symmetry operations. refln.symmetry_multiplicity The number of symmetry-equivalent reflections. The equivalent reflections have the same structure-factor magnitudes because of the space-group symmetry and the Friedel relationship. refln.wavelength The mean wavelength in angstroms of radiation used to measure this reflection. This is an important parameter for data collected using energy-dispersive detectors or the Laue method. refln.wavelength_id This data item is a pointer to attribute wavelength_id in category diffrn_radiation in the DIFFRN_RADIATION category. refln.index_h Miller index h of the reflection. The values of the Miller indices in the REFLN category must correspond to the cell defined by cell lengths and cell angles in the CELL category. refln.index_k Miller index k of the reflection. The values of the Miller indices in the REFLN category must correspond to the cell defined by cell lengths and cell angles in the CELL category. refln.index_l Miller index l of the reflection. The values of the Miller indices in the REFLN category must correspond to the cell defined by cell lengths and cell angles in the CELL category. 0 refln_sys_abs Data items in the REFLN_SYS_ABS category record details about the reflection data that should be systematically absent, given the designated space group. Example 1 - hypothetical example. <PDBx:refln_sys_absCategory> <PDBx:refln_sys_abs index_h="0" index_k="3" index_l="0"> <PDBx:I>28.32</PDBx:I> <PDBx:I_over_sigmaI>1.23</PDBx:I_over_sigmaI> <PDBx:sigmaI>22.95</PDBx:sigmaI> </PDBx:refln_sys_abs> <PDBx:refln_sys_abs index_h="0" index_k="5" index_l="0"> <PDBx:I>14.11</PDBx:I> <PDBx:I_over_sigmaI>0.86</PDBx:I_over_sigmaI> <PDBx:sigmaI>16.38</PDBx:sigmaI> </PDBx:refln_sys_abs> <PDBx:refln_sys_abs index_h="0" index_k="7" index_l="0"> <PDBx:I>114.81</PDBx:I> <PDBx:I_over_sigmaI>5.67</PDBx:I_over_sigmaI> <PDBx:sigmaI>20.22</PDBx:sigmaI> </PDBx:refln_sys_abs> <PDBx:refln_sys_abs index_h="0" index_k="9" index_l="0"> <PDBx:I>32.99</PDBx:I> <PDBx:I_over_sigmaI>1.35</PDBx:I_over_sigmaI> <PDBx:sigmaI>24.51</PDBx:sigmaI> </PDBx:refln_sys_abs> </PDBx:refln_sys_absCategory> 0 1 0 1 0 1 1 1 1 refln_sys_absCategory This property indicates that datablock has a category holder refln_sys_absCategory. refln_sys_absCategory This property indicates that refln_sys_absCategory. has a category refln_sys_abs. refln_sys_absItem Abstract datatype property for refln_sys_abs items. reference_to_refln_sys_abs cross-reference to refln_sys_abs. referenced_by_refln_sys_abs cross-reference from refln_sys_abs. refln_sys_abs.I The measured value of the intensity in arbitrary units. refln_sys_abs.I_over_sigmaI The ratio of _refln_sys_abs.I to _refln_sys_abs.sigmaI. Used to evaluate whether a reflection that should be systematically absent according to the designated space group is in fact absent. refln_sys_abs.sigmaI The standard uncertainty (estimated standard deviation) of attribute I in category refln_sys_abs in arbitrary units. refln_sys_abs.index_h Miller index h of the reflection. The values of the Miller indices in the REFLN_SYS_ABS category must correspond to the cell defined by cell lengths and cell angles in the CELL category. refln_sys_abs.index_k Miller index k of the reflection. The values of the Miller indices in the REFLN_SYS_ABS category must correspond to the cell defined by cell lengths and cell angles in the CELL category. refln_sys_abs.index_l Miller index l of the reflection. The values of the Miller indices in the REFLN_SYS_ABS category must correspond to the cell defined by cell lengths and cell angles in the CELL category. 0 reflns Data items in the REFLNS category record details about the reflection data used to determine the ATOM_SITE data items. The REFLN data items refer to individual reflections and must be included in looped lists. The REFLNS data items specify the parameters that apply to all reflections. The REFLNS data items are not looped. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:reflnsCategory> <PDBx:reflns pdbx_ordinal="1"> <PDBx:d_resolution_high>2.00</PDBx:d_resolution_high> <PDBx:d_resolution_low>8.00</PDBx:d_resolution_low> <PDBx:data_reduction_details> Merging and scaling based on only those reflections with I &gt; \s(I).</PDBx:data_reduction_details> <PDBx:data_reduction_method> Xengen program scalei. Anomalous pairs were merged. Scaling proceeded in several passes, beginning with 1-parameter fit and ending with 3-parameter fit.</PDBx:data_reduction_method> <PDBx:details>none</PDBx:details> <PDBx:entry_id>5HVP</PDBx:entry_id> <PDBx:limit_h_max>22</PDBx:limit_h_max> <PDBx:limit_h_min>0</PDBx:limit_h_min> <PDBx:limit_k_max>46</PDBx:limit_k_max> <PDBx:limit_k_min>0</PDBx:limit_k_min> <PDBx:limit_l_max>57</PDBx:limit_l_max> <PDBx:limit_l_min>0</PDBx:limit_l_min> <PDBx:number_obs>7228</PDBx:number_obs> <PDBx:observed_criterion>&gt; 1 \s(I)</PDBx:observed_criterion> <PDBx:pdbx_diffrn_id>1</PDBx:pdbx_diffrn_id> </PDBx:reflns> </PDBx:reflnsCategory> Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. <PDBx:reflnsCategory> <PDBx:reflns pdbx_ordinal="1"> <PDBx:d_resolution_high>0.8733</PDBx:d_resolution_high> <PDBx:d_resolution_low>11.9202</PDBx:d_resolution_low> <PDBx:entry_id>1TOZ</PDBx:entry_id> <PDBx:limit_h_max>6</PDBx:limit_h_max> <PDBx:limit_h_min>0</PDBx:limit_h_min> <PDBx:limit_k_max>17</PDBx:limit_k_max> <PDBx:limit_k_min>0</PDBx:limit_k_min> <PDBx:limit_l_max>22</PDBx:limit_l_max> <PDBx:limit_l_min>0</PDBx:limit_l_min> <PDBx:number_all>1592</PDBx:number_all> <PDBx:number_obs>1408</PDBx:number_obs> <PDBx:observed_criterion>F_&gt;_6.0_\s(F)</PDBx:observed_criterion> <PDBx:pdbx_diffrn_id>1</PDBx:pdbx_diffrn_id> </PDBx:reflns> </PDBx:reflnsCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 reflnsCategory This property indicates that datablock has a category holder reflnsCategory. reflnsCategory This property indicates that reflnsCategory. has a category reflns. reflnsItem Abstract datatype property for reflns items. reference_to_reflns cross-reference to reflns. referenced_by_reflns cross-reference from reflns. reflns.B_iso_Wilson_estimate The value of the overall isotropic displacement parameter estimated from the slope of the Wilson plot. reflns.Friedel_coverage The proportion of Friedel-related reflections present in the number of 'independent' reflections specified by the item attribute number_all. in category reflns This proportion is calculated as the ratio: [N(Crystal class) - N(Laue symmetry)] / N(Laue symmetry) where, working from the DIFFRN_REFLN list, N(Crystal class) is the number of reflections obtained on averaging under the symmetry of the crystal class N(Laue symmetry) is the number of reflections obtained on averaging under the Laue symmetry. Examples: (a) For centrosymmetric structures, the value of attribute Friedel_coverage in category reflns is necessarily equal to 0.0, as the crystal class is identical to the Laue symmetry. (b) For whole-sphere data for a crystal in the space group P1, attribute Friedel_coverage in category reflns is equal to 1.0, as no reflection h k l is equivalent to -h -k -l in the crystal class and all Friedel pairs {h k l; -h -k -l} have been measured. (c) For whole-sphere data in space group Pmm2, attribute Friedel_coverage in category reflns will be < 1.0 because although reflections h k l and -h -k -l are not equivalent when h k l indices are nonzero, they are when l=0. (d) For a crystal in space group Pmm2, measurements of the two inequivalent octants h >= 0, k >=0, l lead to the same value as in (c), whereas measurements of the two equivalent octants h >= 0, k, l >= 0 will lead to a zero value for attribute Friedel_coverage in category reflns. reflns.R_free_details A description of the method by which a subset of reflections was selected for exclusion from refinement so as to be used in the calculation of a 'free' R factor. The data set was sorted with l varying most rapidly and h varying least rapidly. Every 10th reflection in this sorted list was excluded from refinement and included in the calculation of a 'free' R factor. reflns.Rmerge_F_all Residual factor Rmerge for all reflections that satisfy the resolution limits established by attribute d_resolution_high in category reflns and attribute d_resolution_low. in category reflns sum~i~(sum~j~|F~j~ - <F>|) Rmerge(F) = -------------------------- sum~i~(sum~j~<F>) F~j~ = the amplitude of the jth observation of reflection i <F> = the mean of the amplitudes of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection reflns.Rmerge_F_obs Residual factor Rmerge for reflections that satisfy the resolution limits established by attribute d_resolution_high in category reflns and attribute d_resolution_low in category reflns and the observation limit established by attribute observed_criterion. in category reflns sum~i~(sum~j~|F~j~ - <F>|) Rmerge(F) = -------------------------- sum~i~(sum~j~<F>) F~j~ = the amplitude of the jth observation of reflection i <F> = the mean of the amplitudes of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection reflns.d_resolution_high The smallest value in angstroms for the interplanar spacings for the reflection data. This is called the highest resolution. reflns.d_resolution_low The largest value in angstroms for the interplanar spacings for the reflection data. This is called the lowest resolution. reflns.data_reduction_details A description of special aspects of the data-reduction procedures. Merging and scaling based on only those reflections with I > sig(I). reflns.data_reduction_method The method used for data reduction. Note that this is not the computer program used, which is described in the SOFTWARE category, but the method itself. This data item should be used to describe significant methodological options used within the data-reduction programs. Profile fitting by method of Kabsch (1987). Scaling used spherical harmonic coefficients. reflns.details A description of reflection data not covered by other data names. This should include details of the Friedel pairs. reflns.entry_id This data item is a pointer to attribute id in category entry in the ENTRY category. reflns.limit_h_max Maximum value of the Miller index h for the reflection data. This need not have the same value as attribute limit_h_max in category diffrn_reflns. reflns.limit_h_min Minimum value of the Miller index h for the reflection data. This need not have the same value as attribute limit_h_min in category diffrn_reflns. reflns.limit_k_max Maximum value of the Miller index k for the reflection data. This need not have the same value as attribute limit_k_max in category diffrn_reflns. reflns.limit_k_min Minimum value of the Miller index k for the reflection data. This need not have the same value as attribute limit_k_min in category diffrn_reflns. reflns.limit_l_max Maximum value of the Miller index l for the reflection data. This need not have the same value as attribute limit_l_max in category diffrn_reflns. reflns.limit_l_min Minimum value of the Miller index l for the reflection data. This need not have the same value as attribute limit_l_min in category diffrn_reflns. reflns.number_all The total number of reflections in the REFLN list (not the DIFFRN_REFLN list). This number may contain Friedel-equivalent reflections according to the nature of the structure and the procedures used. The item attribute details in category reflns describes the reflection data. reflns.number_gt The number of reflections in the REFLN list (not the DIFFRN_REFLN list) that are significantly intense, satisfying the criterion specified by attribute threshold_expression in category reflns. This may include Friedel-equivalent reflections (i.e. those which are symmetry-equivalent under the Laue symmetry but inequivalent under the crystal class) according to the nature of the structure and the procedures used. Any special characteristics of the reflections included in the REFLN list should be described using the item attribute details in category reflns. reflns.number_obs The number of reflections in the REFLN list (not the DIFFRN_REFLN list) classified as observed (see attribute observed_criterion). in category reflns This number may contain Friedel-equivalent reflections according to the nature of the structure and the procedures used. reflns.observed_criterion The criterion used to classify a reflection as 'observed'. This criterion is usually expressed in terms of a sigma(I) or sigma(F) threshold. >2sigma(I) reflns.observed_criterion_F_max The criterion used to classify a reflection as 'observed' expressed as an upper limit for the value of F. reflns.observed_criterion_F_min The criterion used to classify a reflection as 'observed' expressed as a lower limit for the value of F. reflns.observed_criterion_I_max The criterion used to classify a reflection as 'observed' expressed as an upper limit for the value of I. reflns.observed_criterion_I_min The criterion used to classify a reflection as 'observed' expressed as a lower limit for the value of I. reflns.observed_criterion_sigma_F The criterion used to classify a reflection as 'observed' expressed as a multiple of the value of sigma(F). reflns.observed_criterion_sigma_I The criterion used to classify a reflection as 'observed' expressed as a multiple of the value of sigma(I). reflns.pdbx_CC_half The Pearson's correlation coefficient expressed as a decimal value between the average intensities from randomly selected half-datasets. Ref: Karplus & Diederichs (2012), Science 336, 1030-33 reflns.pdbx_CC_half_anomalous The overall correlation coefficient between two randomly chosen half-sets of anomalous intensity differences, I(+)-I(-) for anomalous data within the sphere defined by the diffraction limits (_reflns.d_resolution_high and attribute d_resolution_low) in category reflns, i.e. data for which intensities for both instances of a Friedel pair are available for an acentric reflection. by_observation by_lattice Method for selecting half datasets used in computing Rsplit, CC1/2 and CCstar. The following enumerated values are used: by_observation: unmerged reflection intensities are randomly divided into two half-sets of nearly equal size. As recommended in Karplus PA, Diederichs K. Linking crystallographic model and data quality. Science. 2012;336(6084):1030-1033. by_lattice: often used in serial crystallography, crystals are pre-sorted into two half datasets of nearly equal size (such as by odd vs. even crystal number). reflns.pdbx_CC_star Estimates the value of CC_true, the true correlation coefficient between the average intensities from randomly selected half-datasets. CC_star = sqrt(2*CC_half/(1+CC_half)), where both CC_star and CC_half (CC1/2) Ref: Karplus & Diederichs (2012), Science 336, 1030-33 reflns.pdbx_R_split R split measures the agreement between the sets of intensities created by merging odd- and even-numbered images from the overall data. Ref: T. A. White, R. A. Kirian, A. V. Martin, A. Aquila, K. Nass, A. Barty and H. N. Chapman (2012), J. Appl. Cryst. 45, 335-341 reflns.pdbx_Rmerge_I_all The R value for merging all intensities in this data set. reflns.pdbx_Rmerge_I_anomalous This item is the same as attribute pdbx_Rmerge_I in category reflns, but applies only to observed Friedel pairs. reflns.pdbx_Rmerge_I_obs The R value for merging intensities satisfying the observed criteria in this data set. reflns.pdbx_Rpim_I_all The precision-indicating merging R factor value Rpim, for merging all intensities in this data set. sum~i~ [1/(N~i~ - 1)]1/2^ sum~j~ | I~j~ - <I~i~> | Rpim = -------------------------------------------------- sum~i~ ( sum~j~ I~j~ ) I~j~ = the intensity of the jth observation of reflection i <I~i~> = the mean of the intensities of all observations of reflection i N~i~ = the redundancy (the number of times reflection i has been measured). sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection. Ref: Diederichs, K. & Karplus, P. A. (1997). Nature Struct. Biol. 4, 269-275. Weiss, M. S. & Hilgenfeld, R. (1997). J. Appl. Cryst. 30, 203-205. Weiss, M. S. (2001). J. Appl. Cryst. 34, 130-135. reflns.pdbx_Rpim_I_all_anomalous This item is the same as attribute pdbx_Rpim_I_all in category reflns, but applies only to observed Friedel pairs. reflns.pdbx_Rrim_I_all The redundancy-independent merging R factor value Rrim, also denoted Rmeas, for merging all intensities in this data set. sum~i~ [N~i~/(N~i~ - 1)]1/2^ sum~j~ | I~j~ - <I~i~> | Rrim = ---------------------------------------------------- sum~i~ ( sum~j~ I~j~ ) I~j~ = the intensity of the jth observation of reflection i <I~i~> = the mean of the intensities of all observations of reflection i N~i~ = the redundancy (the number of times reflection i has been measured). sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection. Ref: Diederichs, K. & Karplus, P. A. (1997). Nature Struct. Biol. 4, 269-275. Weiss, M. S. & Hilgenfeld, R. (1997). J. Appl. Cryst. 30, 203-205. Weiss, M. S. (2001). J. Appl. Cryst. 34, 130-135. reflns.pdbx_Rrim_I_all_anomalous This item is the same as attribute pdbx_Rrim_I_all, in category reflns but applies to the observed Friedel pairs only. reflns.pdbx_Rsym_value The R sym value as a decimal number. 0.02 reflns.pdbx_absDiff_over_sigma_anomalous The overall mean ratio of absolute anomalous intensity differences to their standard deviation within the sphere defined by the diffraction limits (_reflns.d_resolution_high and attribute d_resolution_low) in category reflns and using data for which intensities for both instances of a Friedel pair are available for an acentric reflection. |Dano| ------------- sigma(Dano) with Dano = I(+) - I(-) sigma(Dano) = sqrt( sigma(I(+))^2 + sigma(I(-))^2 ) reflns.pdbx_aniso_B_tensor_eigenvalue_1 Eigen-B-factor along the first eigenvector of the diffraction anisotropy tensor reflns.pdbx_aniso_B_tensor_eigenvalue_2 Eigen-B-factor along the second eigenvector of the diffraction anisotropy tensor reflns.pdbx_aniso_B_tensor_eigenvalue_3 Eigen-B-factor along the third eigenvector of the diffraction anisotropy tensor reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho1 X component of the first eigenvector of the diffraction anisotropy tensor. The applicable orthogonalization convention is that specified by attribute pdbx_orthogonalization_convention in category reflns. reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho2 Y component of the first eigenvector of the diffraction anisotropy tensor. The applicable orthogonalization convention is that specified by attribute pdbx_orthogonalization_convention in category reflns. reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho3 Z component of the first eigenvector of the diffraction anisotropy tensor. The applicable orthogonalization convention is that specified by attribute pdbx_orthogonalization_convention in category reflns. reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho1 X component of the second eigenvector of the diffraction anisotropy tensor. The applicable orthogonalization convention is that specified by attribute pdbx_orthogonalization_convention in category reflns. reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho2 Y component of the second eigenvector of the diffraction anisotropy tensor. The applicable orthogonalization convention is that specified by attribute pdbx_orthogonalization_convention in category reflns. reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho3 Z component of the second eigenvector of the diffraction anisotropy tensor. The applicable orthogonalization convention is that specified by attribute pdbx_orthogonalization_convention in category reflns. reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho1 X component of the third eigenvector of the diffraction anisotropy tensor. The applicable orthogonalization convention is that specified by attribute pdbx_orthogonalization_convention in category reflns. reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho2 Y component of the third eigenvector of the diffraction anisotropy tensor. The applicable orthogonalization convention is that specified by attribute pdbx_orthogonalization_convention in category reflns. reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho3 Z component of the third eigenvector of the diffraction anisotropy tensor. The applicable orthogonalization convention is that specified by attribute pdbx_orthogonalization_convention in category reflns. reflns.pdbx_aniso_diffraction_limit_1 Anisotropic diffraction limit along principal axis 1 (of ellipsoid fitted to the diffraction cut-off surface). reflns.pdbx_aniso_diffraction_limit_2 Anisotropic diffraction limit along principal axis 2 (of ellipsoid fitted to the diffraction cut-off surface) reflns.pdbx_aniso_diffraction_limit_3 Anisotropic diffraction limit along principal axis 3 (of ellipsoid fitted to the diffraction cut-off surface) reflns.pdbx_aniso_diffraction_limit_axis_1_ortho1 Principal axis 1 (X component) of ellipsoid fitted to the diffraction cut-off surface. The applicable orthogonalization convention is that specified by attribute pdbx_orthogonalization_convention in category reflns. reflns.pdbx_aniso_diffraction_limit_axis_1_ortho2 Principal axis 1 (Y component) of ellipsoid fitted to the diffraction cut-off surface. The applicable orthogonalization convention is that specified by attribute pdbx_orthogonalization_convention in category reflns. reflns.pdbx_aniso_diffraction_limit_axis_1_ortho3 Principal axis 1 (Z component) of ellipsoid fitted to the diffraction cut-off surface. The applicable orthogonalization convention is that specified by attribute pdbx_orthogonalization_convention in category reflns. reflns.pdbx_aniso_diffraction_limit_axis_2_ortho1 Principal axis 2 (X component) of ellipsoid fitted to the diffraction cut-off surface. The applicable orthogonalization convention is that specified by attribute pdbx_orthogonalization_convention in category reflns. reflns.pdbx_aniso_diffraction_limit_axis_2_ortho2 Principal axis 2 (Y component) of ellipsoid fitted to the diffraction cut-off surface. The applicable orthogonalization convention is that specified by attribute pdbx_orthogonalization_convention in category reflns. reflns.pdbx_aniso_diffraction_limit_axis_2_ortho3 Principal axis 2 (Z component) of ellipsoid fitted to the diffraction cut-off surface. The applicable orthogonalization convention is that specified by attribute pdbx_orthogonalization_convention in category reflns. reflns.pdbx_aniso_diffraction_limit_axis_3_ortho1 Principal axis 3 (X component) of ellipsoid fitted to the diffraction cut-off surface. The applicable orthogonalization convention is that specified by attribute pdbx_orthogonalization_convention in category reflns. reflns.pdbx_aniso_diffraction_limit_axis_3_ortho2 Principal axis 3 (Y component) of ellipsoid fitted to the diffraction cut-off surface. The applicable orthogonalization convention is that specified by attribute pdbx_orthogonalization_convention in category reflns. reflns.pdbx_aniso_diffraction_limit_axis_3_ortho3 Principal axis 3 (Z component) of ellipsoid fitted to the diffraction cut-off surface. The applicable orthogonalization convention is that specified by attribute pdbx_orthogonalization_convention in category reflns. reflns.pdbx_chi_squared Overall Chi-squared statistic. reflns.pdbx_d_opt The optical resolution of the data set, d(opt), is the expected minimum distance between two resolved peaks in an electron-density map. d(opt) = {2[sigma(Patt)2^ + sigma(sph)2^]}1/2^ sigma(Patt) = standard deviation of the Gaussian function fitted to the Patterson origin peak sigma(sph) = standard deviation of the Gaussian function fitted to the origin peak of the spherical interference function, representing the Fourier transform of a sphere with radius 1/dmin dmin = nominal resolution (_reflns.d_resolution_high) Ref: Vaguine, A. A., Richelle, J. & Wodak, S. J. (1999). Acta Cryst. D55, 191-205. (see also http://www.ysbl.york.ac.uk/~alexei/sfcheck.html) Weiss, M. S. (2001). J. Appl. Cryst. 34, 130-135. reflns.pdbx_d_res_high_opt The highest optical resolution for this reflection data set as determined by computational method attribute pdbx_d_res_opt_method in category reflns. 1.2 reflns.pdbx_d_res_low_opt The lowest optical resolution for this reflection data set as determined by computational method attribute pdbx_d_res_opt_method in category reflns. 20.5 reflns.pdbx_d_res_opt_method The computational method used to determine the optical resolution limits attribute pdbx_d_res_high_opt in category reflns and attribute pdbx_d_res_low_opt in category reflns. SFCHECK reflns.pdbx_diffrn_id An identifier for the diffraction data set for this set of summary statistics. Multiple diffraction data sets entered as a comma separated list. reflns.pdbx_netI_over_av_sigmaI The ratio of the average intensity to the average uncertainty, <I>/<sigma(I)>. reflns.pdbx_netI_over_sigmaI The mean of the ratio of the intensities to their standard uncertainties, <I/sigma(I)>. reflns.pdbx_number_anomalous This item is the same as attribute number_obs in category reflns, but applies to observed Friedel pairs only. reflns.pdbx_number_measured_all Total number of measured reflections. 23000 140000 reflns.pdbx_observed_signal_threshold The threshold value for attribute pdbx_signal in category refln as used to define the status of an individual reflection according to the description in attribute pdbx_signal_status in category refln. pdb Description of orthogonalization convention used. The notation can make use of unit cell axes "a", "b" and "c" and the reciprocal unit cell axes "astar", "bstar" and "cstar". Upper case letters "X", "Y" and "Z" denote the orthogonal axes, while lower case "x" stands for "cross product". reflns.pdbx_percent_possible_anomalous Completeness (as a percentage) of symmetry-unique anomalous difference data within the sphere defined by the diffraction limits (_reflns.d_resolution_high and attribute d_resolution_low) in category reflns relative to all possible symmetry-unique anomalous difference data within that sphere. reflns.pdbx_percent_possible_ellipsoidal Completeness (as a percentage) of symmetry-unique data within the intersection of (1) a sphere (defined by the diffraction limits, attribute d_resolution_high in category reflns and attribute d_resolution_low) in category reflns and (2) the ellipsoid (described by attribute pdbx_aniso_diffraction_limit_* in category _reflns items), relative to all possible symmetry-unique reflections within that intersection. reflns.pdbx_percent_possible_ellipsoidal_anomalous Completeness (as a percentage) of symmetry-unique anomalous difference data within the intersection of (1) a sphere (defined by the diffraction limits, _reflns.d_resolution_high and _reflns.d_resolution_low) and (2) the ellipsoid (described by attribute pdbx_aniso_diffraction_limit_* in category _reflns items), relative to all possible symmetry-unique anomalous difference data within that intersection. reflns.pdbx_percent_possible_spherical Completeness (as a percentage) of symmetry-unique data within the sphere defined by the diffraction limits (_reflns.d_resolution_high and attribute d_resolution_low) in category reflns relative to all possible symmetry-unique reflections within that sphere. In the absence of an anisotropy description this is identical to attribute percent_possible_obs in category reflns. reflns.pdbx_percent_possible_spherical_anomalous Completeness (as a percentage) of symmetry-unique anomalous difference data within the sphere defined by the diffraction limits (_reflns.d_resolution_high and attribute d_resolution_low) in category reflns relative to all possible symmetry-unique anomalous difference data within that sphere. In the absence of an anisotropy description this is identical to attribute pdbx_percent_possible_anomalous in category reflns. reflns.pdbx_redundancy Overall redundancy for this data set. reflns.pdbx_redundancy_anomalous The overall redundancy of anomalous difference data within the sphere defined by the diffraction limits (_reflns.d_resolution_high and attribute d_resolution_low) in category reflns, i.e. data for which intensities for both instances of a Friedel pair are available for an acentric reflection. reflns.pdbx_redundancy_reflns_obs The redundancy in set of observed reflections. reflns.pdbx_res_netI_over_av_sigmaI_2 Resolution (angstrom) for reflections with <I>/<sigma(I)> = 2. reflns.pdbx_res_netI_over_sigmaI_2 Resolution (angstroms) for reflections with <I/sigma(I)> = 2. reflns.pdbx_scaling_rejects Number of reflections rejected in scaling operations. reflns.pdbx_signal_details Further details about the calculation of the values assigned to attribute pdbx_signal in category refln reflns.pdbx_signal_software_id The software used to calculate the values of attribute pdbx_signal in category refln local <I/sigmaI> local wCC_half Type of signal used for _reflns.pdbx_observed_signal_threshold and _refln.pdbx_signal In the enumeration details: Imean is the inverse-variance weighted mean intensity of all measurements for a given symmetry-unique reflection Ihalf is the inverse-variance weighted mean intensity of a random half-selection of all measurements for a given symmetry-unique reflection reflns.percent_possible_obs The percentage of geometrically possible reflections represented by reflections that satisfy the resolution limits established by _reflns.d_resolution_high and _reflns.d_resolution_low and the observation limit established by attribute observed_criterion in category reflns. reflns.phase_calculation_details The value of attribute phase_calculation_details in category reflns describes a special details about calculation of phases in attribute phase_calc in category refln. From model NCS averaging Solvent flipping Solvent flattening Multiple crystal averaging Multiple phase modification Other phase modification reflns.threshold_expression The threshold, usually based on multiples of u(I), u(F^2^) or u(F), that serves to identify significantly intense reflections, the number of which is given by attribute number_gt. in category reflns These reflections are used in the calculation of attribute ls_R_factor_gt in category refine. I>2u(I) reflns.pdbx_ordinal An ordinal identifier for this set of reflection statistics. 0 reflns_class Data items in the REFLNS_CLASS category record details of the reflections used to determine the structural parameters for each reflection class. Example 1 - example corresponding to the one-dimensional incommensurately modulated structure of K~2~SeO~4~. <PDBx:reflns_classCategory> <PDBx:reflns_class code="Main"> <PDBx:number_gt>584</PDBx:number_gt> </PDBx:reflns_class> <PDBx:reflns_class code="Sat1"> <PDBx:number_gt>226</PDBx:number_gt> </PDBx:reflns_class> <PDBx:reflns_class code="Sat2"> <PDBx:number_gt>50</PDBx:number_gt> </PDBx:reflns_class> </PDBx:reflns_classCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 reflns_classCategory This property indicates that datablock has a category holder reflns_classCategory. reflns_classCategory This property indicates that reflns_classCategory. has a category reflns_class. reflns_classItem Abstract datatype property for reflns_class items. reference_to_reflns_class cross-reference to reflns_class. referenced_by_reflns_class cross-reference from reflns_class. reflns_class.R_Fsqd_factor For each reflection class, the residual factor R(F^2^) calculated on the squared amplitudes of the observed and calculated structure factors for the reflections judged significantly intense (i.e. satisfying the threshold specified by attribute threshold_expression) in category reflns and included in the refinement. The reflections also satisfy the resolution limits established by _reflns_class.d_res_high and _reflns_class.d_res_low. sum | F(obs)^2^ - F(calc)^2^ | R(Fsqd) = ------------------------------- sum F(obs)^2^ F(obs)^2^ = squares of the observed structure-factor amplitudes F(calc)^2^ = squares of the calculated structure-factor amplitudes and the sum is taken over the reflections of this class. reflns_class.R_I_factor For each reflection class, the residual factor R(I) for the reflections judged significantly intense (i.e. satisfying the threshold specified by attribute threshold_expression) in category reflns and included in the refinement. This is most often calculated in Rietveld refinements against powder data, where it is referred to as R~B~ or R~Bragg~. sum | I(obs) - I(calc) | R(I) = ------------------------ sum | I(obs) | I(obs) = the net observed intensities I(calc) = the net calculated intensities and the sum is taken over the reflections of this class. reflns_class.R_factor_all For each reflection class, the residual factor for all reflections included in the refinement. The reflections also satisfy the resolution limits established by _reflns_class.d_res_high and _reflns_class.d_res_low. This is the conventional R factor. See also the definition of attribute wR_factor_all. in category reflns_class sum | F(obs) - F(calc) | R = ------------------------ sum | F(obs) | F(obs) = the observed structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the reflections of this class. reflns_class.R_factor_gt For each reflection class, the residual factor for significantly intense reflections (see attribute threshold_expression) in category reflns included in the refinement. The reflections also satisfy the resolution limits established by _reflns_class.d_res_high and _reflns_class.d_res_low. This is the conventional R factor. See also the definition of attribute wR_factor_all. in category reflns_class sum | F(obs) - F(calc) | R = ------------------------ sum | F(obs) | F(obs) = the observed structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the reflections of this class. reflns_class.d_res_high For each reflection class, the smallest value in angstroms for the interplanar spacings for the reflections used in the refinement. This is called the highest resolution. reflns_class.d_res_low For each reflection class, the largest value in angstroms for the interplanar spacings for the reflections used in the refinement. This is called the lowest resolution. reflns_class.description Description of each reflection class. m=1 first order satellites H0L0 common projection reflections reflns_class.number_gt For each reflection class, the number of significantly intense reflections (see attribute threshold_expression) in category reflns in the REFLN list (not the DIFFRN_REFLN list). This may include Friedel- equivalent reflections (i.e. those which are symmetry-equivalent under the Laue symmetry but inequivalent under the crystal class) according to the nature of the structure and the procedures used. Any special characteristics of the reflections included in the REFLN list should be described using the item attribute details in category reflns. reflns_class.number_total For each reflection class, the total number of reflections in the REFLN list (not the DIFFRN_REFLN list). This may include Friedel-equivalent reflections (i.e. those which are symmetry-equivalent under the Laue symmetry but inequivalent under the crystal class) according to the nature of the structure and the procedures used. Any special characteristics of the reflections included in the REFLN list should be described using the item attribute details in category reflns. reflns_class.wR_factor_all For each reflection class, the weighted residual factors for all reflections included in the refinement. The reflections also satisfy the resolution limits established by _reflns_class.d_res_high and _reflns_class.d_res_low. See also attribute R_factor_ in category reflns_class definitions. ( sum w [ Y(obs) - Y(calc) ]^2^ )^1/2^ wR = ( ------------------------------ ) ( sum w Y(obs)^2^ ) Y(obs) = the observed amplitude specified by attribute ls_structure_factor_coef in category refine Y(calc) = the calculated amplitude specified by attribute ls_structure_factor_coef in category refine w = the least-squares weight and the sum is taken over the reflections of this class. reflns_class.code The code identifying a certain reflection class. 1 m1 s2 0 reflns_scale Data items in the REFLNS_SCALE category record details about the structure-factor scales. They are referenced from within the REFLN list through attribute scale_group_code in category refln. Example 1 - based on laboratory records for the collagen-like peptide [(POG)4 EKG (POG)5]3. <PDBx:reflns_scaleCategory> <PDBx:reflns_scale group_code="SG1"> <PDBx:meas_F>4.0</PDBx:meas_F> </PDBx:reflns_scale> </PDBx:reflns_scaleCategory> 0 1 0 1 0 1 1 reflns_scaleCategory This property indicates that datablock has a category holder reflns_scaleCategory. reflns_scaleCategory This property indicates that reflns_scaleCategory. has a category reflns_scale. reflns_scaleItem Abstract datatype property for reflns_scale items. reference_to_reflns_scale cross-reference to reflns_scale. referenced_by_reflns_scale cross-reference from reflns_scale. reflns_scale.meas_F A scale associated with attribute group_code in category reflns_scale. reflns_scale.meas_F_squared A scale associated with attribute group_code in category reflns_scale. reflns_scale.meas_intensity A scale associated with attribute group_code in category reflns_scale. reflns_scale.group_code The code identifying a scale attribute meas_F, in category reflns_scale _reflns_scale.meas_F_squared or _reflns_scale.meas_intensity. These are linked to the REFLN list by the attribute scale_group_code in category refln. These codes need not correspond to those in the DIFFRN_SCALE list. 1 2 c1 c2 0 reflns_shell Data items in the REFLNS_SHELL category record details about the reflection data used to determine the ATOM_SITE data items broken down into shells of resolution. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:reflns_shellCategory> <PDBx:reflns_shell pdbx_ordinal="1"> <PDBx:Rmerge_F_obs>1.98</PDBx:Rmerge_F_obs> <PDBx:d_res_high>31.38</PDBx:d_res_high> <PDBx:d_res_low>3.82</PDBx:d_res_low> <PDBx:meanI_over_sigI_obs>69.8</PDBx:meanI_over_sigI_obs> <PDBx:number_measured_obs>9024</PDBx:number_measured_obs> <PDBx:number_unique_obs>2540</PDBx:number_unique_obs> <PDBx:percent_possible_obs>96.8</PDBx:percent_possible_obs> </PDBx:reflns_shell> <PDBx:reflns_shell pdbx_ordinal="2"> <PDBx:Rmerge_F_obs>3.85</PDBx:Rmerge_F_obs> <PDBx:d_res_high>3.82</PDBx:d_res_high> <PDBx:d_res_low>3.03</PDBx:d_res_low> <PDBx:meanI_over_sigI_obs>26.1</PDBx:meanI_over_sigI_obs> <PDBx:number_measured_obs>7413</PDBx:number_measured_obs> <PDBx:number_unique_obs>2364</PDBx:number_unique_obs> <PDBx:percent_possible_obs>95.1</PDBx:percent_possible_obs> </PDBx:reflns_shell> <PDBx:reflns_shell pdbx_ordinal="3"> <PDBx:Rmerge_F_obs>6.37</PDBx:Rmerge_F_obs> <PDBx:d_res_high>3.03</PDBx:d_res_high> <PDBx:d_res_low>2.65</PDBx:d_res_low> <PDBx:meanI_over_sigI_obs>10.5</PDBx:meanI_over_sigI_obs> <PDBx:number_measured_obs>5640</PDBx:number_measured_obs> <PDBx:number_unique_obs>2123</PDBx:number_unique_obs> <PDBx:percent_possible_obs>86.2</PDBx:percent_possible_obs> </PDBx:reflns_shell> <PDBx:reflns_shell pdbx_ordinal="4"> <PDBx:Rmerge_F_obs>8.01</PDBx:Rmerge_F_obs> <PDBx:d_res_high>2.65</PDBx:d_res_high> <PDBx:d_res_low>2.41</PDBx:d_res_low> <PDBx:meanI_over_sigI_obs>6.4</PDBx:meanI_over_sigI_obs> <PDBx:number_measured_obs>4322</PDBx:number_measured_obs> <PDBx:number_unique_obs>1882</PDBx:number_unique_obs> <PDBx:percent_possible_obs>76.8</PDBx:percent_possible_obs> </PDBx:reflns_shell> <PDBx:reflns_shell pdbx_ordinal="5"> <PDBx:Rmerge_F_obs>9.86</PDBx:Rmerge_F_obs> <PDBx:d_res_high>2.41</PDBx:d_res_high> <PDBx:d_res_low>2.23</PDBx:d_res_low> <PDBx:meanI_over_sigI_obs>4.3</PDBx:meanI_over_sigI_obs> <PDBx:number_measured_obs>3247</PDBx:number_measured_obs> <PDBx:number_unique_obs>1714</PDBx:number_unique_obs> <PDBx:percent_possible_obs>70.4</PDBx:percent_possible_obs> </PDBx:reflns_shell> <PDBx:reflns_shell pdbx_ordinal="6"> <PDBx:Rmerge_F_obs>13.99</PDBx:Rmerge_F_obs> <PDBx:d_res_high>2.23</PDBx:d_res_high> <PDBx:d_res_low>2.10</PDBx:d_res_low> <PDBx:meanI_over_sigI_obs>3.1</PDBx:meanI_over_sigI_obs> <PDBx:number_measured_obs>1140</PDBx:number_measured_obs> <PDBx:number_unique_obs>812</PDBx:number_unique_obs> <PDBx:percent_possible_obs>33.3</PDBx:percent_possible_obs> </PDBx:reflns_shell> </PDBx:reflns_shellCategory> 0 1 0 1 0 1 0 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 reflns_shellCategory This property indicates that datablock has a category holder reflns_shellCategory. reflns_shellCategory This property indicates that reflns_shellCategory. has a category reflns_shell. reflns_shellItem Abstract datatype property for reflns_shell items. reference_to_reflns_shell cross-reference to reflns_shell. referenced_by_reflns_shell cross-reference from reflns_shell. reflns_shell.Rmerge_F_all Residual factor Rmerge for all reflections that satisfy the resolution limits established by attribute d_res_high in category reflns_shell and attribute d_res_low. in category reflns_shell sum~i~(sum~j~|F~j~ - <F>|) Rmerge(F) = -------------------------- sum~i~(sum~j~<F>) F~j~ = the amplitude of the jth observation of reflection i <F> = the mean of the amplitudes of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection reflns_shell.Rmerge_F_gt The value of Rmerge(F) for significantly intense reflections (see attribute threshold_expression) in category reflns in a given shell. sum~i~ ( sum~j~ | F~j~ - <F> | ) Rmerge(F) = -------------------------------- sum~i~ ( sum~j~ <F> ) F~j~ = the amplitude of the jth observation of reflection i <F> = the mean of the amplitudes of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection. reflns_shell.Rmerge_F_obs Residual factor Rmerge for reflections that satisfy the resolution limits established by attribute d_res_high in category reflns_shell and attribute d_res_low in category reflns_shell and the observation criterion established by attribute observed_criterion. in category reflns sum~i~(sum~j~|F~j~ - <F>|) Rmerge(F) = -------------------------- sum~i~(sum~j~<F>) F~j~ = the amplitude of the jth observation of reflection i <F> = the mean of the amplitudes of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection reflns_shell.Rmerge_I_all The value of Rmerge(I) for all reflections in a given shell. sum~i~(sum~j~|I~j~ - <I>|) Rmerge(I) = -------------------------- sum~i~(sum~j~<I>) I~j~ = the intensity of the jth observation of reflection i <I> = the mean of the intensities of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection reflns_shell.Rmerge_I_gt The value of Rmerge(I) for significantly intense reflections (see attribute threshold_expression) in category reflns in a given shell. sum~i~ ( sum~j~ | I~j~ - <I> | ) Rmerge(I) = -------------------------------- sum~i~ ( sum~j~ <I> ) I~j~ = the intensity of the jth observation of reflection i <I> = the mean of the intensities of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection. reflns_shell.Rmerge_I_obs The value of Rmerge(I) for reflections classified as 'observed' (see attribute observed_criterion) in category reflns in a given shell. sum~i~(sum~j~|I~j~ - <I>|) Rmerge(I) = -------------------------- sum~i~(sum~j~<I>) I~j~ = the intensity of the jth observation of reflection i <I> = the mean of the intensities of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection reflns_shell.d_res_high The smallest value in angstroms for the interplanar spacings for the reflections in this shell. This is called the highest resolution. reflns_shell.d_res_low The highest value in angstroms for the interplanar spacings for the reflections in this shell. This is called the lowest resolution. reflns_shell.meanI_over_sigI_all The ratio of the mean of the intensities of all reflections in this shell to the mean of the standard uncertainties of the intensities of all reflections in this shell. reflns_shell.meanI_over_sigI_gt The ratio of the mean of the intensities of the significantly intense reflections (see attribute threshold_expression) in category reflns in this shell to the mean of the standard uncertainties of the intensities of the significantly intense reflections in this shell. reflns_shell.meanI_over_sigI_obs The ratio of the mean of the intensities of the reflections classified as 'observed' (see attribute observed_criterion) in category reflns in this shell to the mean of the standard uncertainties of the intensities of the 'observed' reflections in this shell. reflns_shell.meanI_over_uI_all The ratio of the mean of the intensities of all reflections in this shell to the mean of the standard uncertainties of the intensities of all reflections in this shell. reflns_shell.meanI_over_uI_gt The ratio of the mean of the intensities of the significantly intense reflections (see attribute threshold_expression) in category reflns in this shell to the mean of the standard uncertainties of the intensities of the significantly intense reflections in this shell. reflns_shell.number_measured_all The total number of reflections measured for this shell. reflns_shell.number_measured_gt The number of significantly intense reflections (see attribute threshold_expression) in category reflns measured for this shell. reflns_shell.number_measured_obs The number of reflections classified as 'observed' (see attribute observed_criterion) in category reflns for this shell. reflns_shell.number_possible The number of unique reflections it is possible to measure in this shell. reflns_shell.number_unique_all The total number of measured reflections which are symmetry- unique after merging for this shell. reflns_shell.number_unique_gt The total number of significantly intense reflections (see attribute threshold_expression) in category reflns resulting from merging measured symmetry-equivalent reflections for this resolution shell. reflns_shell.number_unique_obs The total number of measured reflections classified as 'observed' (see attribute observed_criterion) in category reflns which are symmetry-unique after merging for this shell. reflns_shell.pdbx_CC_half The Pearson's correlation coefficient expressed as a decimal value between the average intensities from randomly selected half-datasets within the resolution shell. Ref: Karplus & Diederichs (2012), Science 336, 1030-33 reflns_shell.pdbx_CC_half_anomalous The correlation coefficient within the spherical shell (defined by its diffraction limits attribute d_resolution_high in category reflns_shell and attribute d_resolution_low) in category reflns_shell between two randomly chosen half-sets of anomalous intensity differences, I(+)-I(-) for anomalous data, i.e. data for which intensities for both instances of a Friedel pair are available for an acentric reflection. reflns_shell.pdbx_CC_star Estimates the value of CC_true, the true correlation coefficient between the average intensities from randomly selected half-datasets within the resolution shell. CC_star = sqrt(2*CC_half/(1+CC_half)) Ref: Karplus & Diederichs (2012), Science 336, 1030-33 reflns_shell.pdbx_R_split R split measures the agreement between the sets of intensities created by merging odd- and even-numbered images from the data within the resolution shell. Ref: T. A. White, R. A. Kirian, A. V. Martin, A. Aquila, K. Nass, A. Barty and H. N. Chapman (2012), J. Appl. Cryst. 45, 335-341 reflns_shell.pdbx_Rmerge_I_all_anomalous This item is the same as attribute pdbx_Rmerge_I_all in category reflns_shell, but applies to observed Friedel pairs only. reflns_shell.pdbx_Rpim_I_all The precision-indicating merging R factor value Rpim, for merging all intensities in a given shell. sum~i~ [1/(N~i~ - 1)]1/2^ sum~j~ | I~j~ - <I~i~> | Rpim = -------------------------------------------------- sum~i~ ( sum~j~ I~j~ ) I~j~ = the intensity of the jth observation of reflection i <I~i~> = the mean of the intensities of all observations of reflection i N~i~ = the redundancy (the number of times reflection i has been measured). sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection. Ref: Diederichs, K. & Karplus, P. A. (1997). Nature Struct. Biol. 4, 269-275. Weiss, M. S. & Hilgenfeld, R. (1997). J. Appl. Cryst. 30, 203-205. Weiss, M. S. (2001). J. Appl. Cryst. 34, 130-135. reflns_shell.pdbx_Rpim_I_all_anomalous This item serves the same purpose as attribute pdbx_Rpim_I_all in category reflns_shell, but applies to observed Friedel pairs only. reflns_shell.pdbx_Rrim_I_all The redundancy-independent merging R factor value Rrim, also denoted Rmeas, for merging all intensities in a given shell. sum~i~ [N~i~ /( N~i~ - 1)]1/2^ sum~j~ | I~j~ - <I~i~> | Rrim = -------------------------------------------------------- sum~i~ ( sum~j~ I~j~ ) I~j~ = the intensity of the jth observation of reflection i <I~i~> = the mean of the intensities of all observations of reflection i N~i~ = the redundancy (the number of times reflection i has been measured). sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection. Ref: Diederichs, K. & Karplus, P. A. (1997). Nature Struct. Biol. 4, 269-275. Weiss, M. S. & Hilgenfeld, R. (1997). J. Appl. Cryst. 30, 203-205. Weiss, M. S. (2001). J. Appl. Cryst. 34, 130-135. reflns_shell.pdbx_Rrim_I_all_anomalous This item is the duplicate of attribute pdbx_Rrim_I_all in category reflns_shell, but is limited to observed Friedel pairs. reflns_shell.pdbx_Rsym_value R sym value in percent. reflns_shell.pdbx_absDiff_over_sigma_anomalous The mean ratio of absolute anomalous intensity differences to their standard deviation within the spherical shell (defined by its diffraction limits attribute d_resolution_high in category reflns_shell and attribute d_resolution_low). in category reflns_shell |Dano| ------------- sigma(Dano) with Dano = I(+) - I(-) sigma(Dano) = sqrt( sigma(I(+))^2 + sigma(I(-))^2 ) reflns_shell.pdbx_chi_squared Chi-squared statistic for this resolution shell. reflns_shell.pdbx_diffrn_id An identifier for the diffraction data set corresponding to this resolution shell. Multiple diffraction data sets specified as a comma separated list. reflns_shell.pdbx_netI_over_sigmaI_all The mean of the ratio of the intensities to their standard uncertainties of all reflections in the resolution shell. attribute pdbx_netI_over_sigmaI_all in category reflns_shell = <I/sigma(I)> reflns_shell.pdbx_netI_over_sigmaI_obs The mean of the ratio of the intensities to their standard uncertainties of observed reflections (see attribute observed_criterion) in category reflns in the resolution shell. attribute pdbx_netI_over_sigmaI_obs in category reflns_shell = <I/sigma(I)> reflns_shell.pdbx_number_anomalous This item is a duplicate of attribute number_unique_all, in category reflns_shell but only for the observed Friedel pairs. reflns_shell.pdbx_percent_possible_anomalous Completeness (as a percentage) of symmetry-unique anomalous difference data within the spherical shell defined by its diffraction limits (_reflns_shell.d_resolution_high and attribute d_resolution_low) in category reflns_shell relative to all possible symmetry-unique anomalous difference data within that shell. reflns_shell.pdbx_percent_possible_ellipsoidal Completeness (as a percentage) of symmetry-unique data within the intersection of (1) a spherical shell (defined by its diffraction limits, attribute d_resolution_high in category reflns_shell and attribute d_resolution_low) in category reflns_shell and (2) the ellipsoid (described by attribute pdbx_aniso_diffraction_limit_* in category _reflns items), relative to all possible symmetry-unique reflections within that intersection. reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous Completeness (as a percentage) of symmetry-unique anomalous difference data within the intersection of (1) a spherical shell (defined by its diffraction limits, attribute d_resolution_high in category reflns_shell and attribute d_resolution_low) in category reflns_shell and (2) the ellipsoid (described by attribute pdbx_aniso_diffraction_limit_* in category _reflns items), relative to all possible symmetry-unique anomalous difference data within that intersection. reflns_shell.pdbx_percent_possible_spherical Completeness (as a percentage) of symmetry-unique data within the spherical shell defined by its diffraction limits (_reflns_shell.d_resolution_high and attribute d_resolution_low) in category reflns_shell relative to all possible symmetry-unique reflections within that shell. In the absence of an anisotropy description this is identical to attribute percent_possible_all in category reflns_shell. reflns_shell.pdbx_percent_possible_spherical_anomalous Completeness (as a percentage) of symmetry-unique anomalous difference data within the spherical shell defined by its diffraction limits (_reflns_shell.d_resolution_high and attribute d_resolution_low) in category reflns_shell relative to all possible symmetry-unique anomalous difference data within that shell. In the absence of an anisotropy description this is identical to attribute pdbx_percent_possible_anomalous in category reflns. reflns_shell.pdbx_redundancy Redundancy for the current shell. reflns_shell.pdbx_redundancy_anomalous The redundancy of anomalous difference data within the spherical shell (defined by its diffraction limits attribute d_resolution_high in category reflns_shell and attribute d_resolution_low) in category reflns_shell, i.e. data for which intensities for both instances of a Friedel pair are available for an acentric reflection. reflns_shell.pdbx_redundancy_reflns_obs For this shell, the redundancy in the observed reflections. 3.1 reflns_shell.pdbx_rejects The number of rejected reflections in the resolution shell. Reflections may be rejected from scaling by setting the observation criterion, attribute observed_criterion in category reflns. reflns_shell.percent_possible_all The percentage of geometrically possible reflections represented by all reflections measured for this shell. reflns_shell.percent_possible_gt The percentage of geometrically possible reflections represented by significantly intense reflections (see attribute threshold_expression) in category reflns measured for this shell. reflns_shell.percent_possible_obs The percentage of geometrically possible reflections represented by reflections classified as 'observed' (see attribute observed_criterion) in category reflns for this shell. reflns_shell.pdbx_ordinal An ordinal identifier for this resolution shell. 0 software Data items in the SOFTWARE category record details about the software used in the structure analysis, which implies any software used in the generation of any data items associated with the structure determination and structure representation. These data items allow computer programs to be referenced in more detail than data items in the COMPUTING category do. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:softwareCategory> <PDBx:software pdbx_ordinal="1"> <PDBx:citation_id>ref5</PDBx:citation_id> <PDBx:classification>refinement</PDBx:classification> <PDBx:compiler_name>Convex Fortran</PDBx:compiler_name> <PDBx:compiler_version>v8.0</PDBx:compiler_version> <PDBx:contact_author>Wayne A. Hendrickson</PDBx:contact_author> <PDBx:date xsi:nil="true" /> <PDBx:dependencies>Requires that Protin be run first</PDBx:dependencies> <PDBx:description>restrained least-squares refinement</PDBx:description> <PDBx:hardware>Convex C220</PDBx:hardware> <PDBx:language>Fortran</PDBx:language> <PDBx:location>ftp://rosebud.sdsc.edu/pub/sdsc/xtal/CCP4/ccp4/</PDBx:location> <PDBx:mods>optimized</PDBx:mods> <PDBx:name>Prolsq</PDBx:name> <PDBx:os>ConvexOS</PDBx:os> <PDBx:os_version>v10.1</PDBx:os_version> <PDBx:type>program</PDBx:type> <PDBx:version>unknown</PDBx:version> </PDBx:software> </PDBx:softwareCategory> 0 1 1 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 softwareCategory This property indicates that datablock has a category holder softwareCategory. softwareCategory This property indicates that softwareCategory. has a category software. softwareItem Abstract datatype property for software items. reference_to_software cross-reference to software. referenced_by_software cross-reference from software. software.citation_id This data item is a pointer to attribute id in category citation in the CITATION category. software.classification The classification of the program according to its major function. data collection data reduction phasing model building refinement validation other software.compiler_name The compiler used to compile the software. Convex Fortran gcc DEC C software.compiler_version The version of the compiler used to compile the software. 3.1 2.1 alpha software.contact_author The recognized contact author of the software. This could be the original author, someone who has modified the code or someone who maintains the code. It should be the person most commonly associated with the code. T. Alwyn Jones Axel Brunger software.contact_author_email The e-mail address of the person specified in attribute contact_author in category software. bourne@sdsc.edu software.date The date the software was released. 1991-10-01 1990-04-30 software.dependencies Any prerequisite software required to run attribute name in category software. PDBlib class library software.description Description of the software. Uses method of restrained least squares software.hardware The hardware upon which the software was run. Sun Sparc 10 model 41 Dec Alpha 3000 model 500S Silicon Graphics Elan Compaq PC 486/66 Ada assembler Awk Basic C++ C/C++ C csh Fortran Fortran_77 Fortran 77 Fortran 90 Java Java & Fortran ksh Pascal Perl Python Python/C++ sh Tcl Other The major computing language in which the software is coded. software.location The URL for an Internet address at which details of the software can be found. http://rosebud.sdsc.edu/projects/pb/IUCr/software.html ftp://ftp.sdsc.edu/pub/sdsc/biology/ software.mods Any noteworthy modifications to the base software, if applicable. Added support for space group F432 software.name The name of the software. Merlot O Xengen X-plor software.os The name of the operating system under which the software runs. Ultrix OpenVMS DOS Windows 95 Windows NT Irix HPUX DEC Unix software.os_version The version of the operating system under which the software runs. 3.1 4.2.1 program library package filter jiffy other The classification of the software according to the most common types. software.version The version of the software. v1.0 beta 3.1-2 unknown software.pdbx_ordinal An ordinal index for this category 1 2 0 space_group Contains all the data items that refer to the space group as a whole, such as its name or crystal system. They may be looped, for example, in a list of space groups and their properties. Only a subset of the SPACE_GROUP category items appear in this dictionary. The remainder are found in the symmetry CIF dictionary. Space-group types are identified by their number as given in International Tables for Crystallography Vol. A. Specific settings of the space groups can be identified either by their Hall symbol or by specifying their symmetry operations. The commonly used Hermann-Mauguin symbol determines the space-group type uniquely but several different Hermann-Mauguin symbols may refer to the same space-group type. A Hermann-Mauguin symbol contains information on the choice of the basis, but not on the choice of origin. Different formats for the Hermann-Mauguin symbol are found in the symmetry CIF dictionary. Example 1 - the monoclinic space group No. 15 with unique axis b. <PDBx:space_groupCategory> <PDBx:space_group id="1"> <PDBx:IT_number>15</PDBx:IT_number> <PDBx:crystal_system>monoclinic</PDBx:crystal_system> <PDBx:name_H-M_alt>C 2/c</PDBx:name_H-M_alt> <PDBx:name_Hall>-C 2yc</PDBx:name_Hall> </PDBx:space_group> </PDBx:space_groupCategory> 0 1 0 1 0 1 0 1 1 space_groupCategory This property indicates that datablock has a category holder space_groupCategory. space_groupCategory This property indicates that space_groupCategory. has a category space_group. space_groupItem Abstract datatype property for space_group items. reference_to_space_group cross-reference to space_group. referenced_by_space_group cross-reference from space_group. space_group.IT_number The number as assigned in International Tables for Crystallography Vol. A, specifying the proper affine class (i.e. the orientation-preserving affine class) of space groups (crystallographic space-group type) to which the space group belongs. This number defines the space-group type but not the coordinate system in which it is expressed. triclinic monoclinic orthorhombic tetragonal trigonal hexagonal cubic The name of the system of geometric crystal classes of space groups (crystal system) to which the space group belongs. Note that rhombohedral space groups belong to the trigonal system. space_group.name_H-M_alt attribute name_H-M_alt in category space_group allows any Hermann-Mauguin symbol to be given. The way in which this item is used is determined by the user and in general is not intended to be interpreted by computer. It may, for example, be used to give one of the extended Hermann-Mauguin symbols given in Table 4.3.2.1 of International Tables for Crystallography Vol. A (2002) or a Hermann-Mauguin symbol for a conventional or unconventional setting. Each component of the space-group name is separated by a space or an underscore. The use of a space is strongly recommended. The underscore is only retained because it was used in old CIFs. It should not be used in new CIFs. Subscripts should appear without special symbols. Bars should be given as negative signs before the numbers to which they apply. The commonly used Hermann-Mauguin symbol determines the space- group type uniquely but a given space-group type may be described by more than one Hermann-Mauguin symbol. The space- group type is best described using attribute IT_number. in category space_group The Hermann-Mauguin symbol may contain information on the choice of basis, but not on the choice of origin. To define the setting uniquely, use attribute name_Hall in category space_group or list the symmetry operations. three examples for space group No. 63 loop_ _space_group.name_H-M_alt 'C m c m' 'C 2/c 2/m 21/m' 'A m a m' space_group.name_Hall Space-group symbol defined by Hall. Each component of the space-group name is separated by a space or an underscore. The use of a space is strongly recommended. The underscore is only retained because it was used in old CIFs. It should not be used in new CIFs. attribute name_Hall in category space_group uniquely defines the space group and its reference to a particular coordinate system. Ref: Hall, S. R. (1981). Acta Cryst. A37, 517-525; erratum (1981), A37, 921. [See also International Tables for Crystallography Vol. B (2001), Chapter 1.4, Appendix 1.4.2.] equivalent to Pca21 P 2c -2ac equivalent to Ia3d -I 4bd 2ab 3 space_group.id This is the unique identifier for the SPACE_GROUP category. 0 space_group_symop Contains information about the symmetry operations of the space group. Example 1 - The symmetry operations for the space group P21/c. <PDBx:space_group_symopCategory> <PDBx:space_group_symop id="1"> <PDBx:operation_xyz>x,y,z</PDBx:operation_xyz> </PDBx:space_group_symop> <PDBx:space_group_symop id="2"> <PDBx:operation_xyz>-x,-y,-z</PDBx:operation_xyz> </PDBx:space_group_symop> <PDBx:space_group_symop id="3"> <PDBx:operation_xyz>-x,1/2+y,1/2-z</PDBx:operation_xyz> </PDBx:space_group_symop> <PDBx:space_group_symop id="4"> <PDBx:operation_xyz>x,1/2-y,1/2+z</PDBx:operation_xyz> </PDBx:space_group_symop> </PDBx:space_group_symopCategory> 0 1 0 1 1 space_group_symopCategory This property indicates that datablock has a category holder space_group_symopCategory. space_group_symopCategory This property indicates that space_group_symopCategory. has a category space_group_symop. space_group_symopItem Abstract datatype property for space_group_symop items. reference_to_space_group_symop cross-reference to space_group_symop. referenced_by_space_group_symop cross-reference from space_group_symop. space_group_symop.operation_xyz A parsable string giving one of the symmetry operations of the space group in algebraic form. If W is a matrix representation of the rotational part of the symmetry operation defined by the positions and signs of x, y and z, and w is a column of translations defined by the fractions, an equivalent position X' is generated from a given position X by the equation X' = WX + w (Note: X is used to represent bold_italics_x in International Tables for Crystallography Vol. A, Part 5) When a list of symmetry operations is given, it must contain a complete set of coordinate representatives which generates all the operations of the space group by the addition of all primitive translations of the space group. Such representatives are to be found as the coordinates of the general-equivalent position in International Tables for Crystallography Vol. A (2002), to which it is necessary to add any centring translations shown above the general-equivalent position. That is to say, it is necessary to list explicity all the symmetry operations required to generate all the atoms in the unit cell defined by the setting used. glide reflection through the plane (x,1/4,z), with glide vector 1/2 c x,1/2-y,1/2+z space_group_symop.sg_id This must match a particular value of attribute id in category space_group, allowing the symmetry operation to be identified with a particular space group. space_group_symop.id An arbitrary identifier that uniquely labels each symmetry operation in the list. 0 struct Data items in the STRUCT category record details about the description of the crystallographic structure. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:structCategory> <PDBx:struct entry_id="5HVP"> <PDBx:title> HIV-1 protease complex with acetyl-pepstatin</PDBx:title> </PDBx:struct> </PDBx:structCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 structCategory This property indicates that datablock has a category holder structCategory. structCategory This property indicates that structCategory. has a category struct. structItem Abstract datatype property for struct items. reference_to_struct cross-reference to struct. referenced_by_struct cross-reference from struct. Y N The item indicates whether the entry is a CASP target, a CASD-NMR target, or similar target participating in methods development experiments. Y struct.pdbx_center_of_mass_x This data item is the X component of a calculation of the center of mass of polymer chains struct.pdbx_center_of_mass_y This data item is the Y component of a calculation of the center of mass of polymer chains struct.pdbx_center_of_mass_z This data item is the Z component of a calculation of the center of mass of polymer chains struct.pdbx_descriptor An automatically generated descriptor for an NDB structure or the unstructured content of the PDB COMPND record. 5'-D(*CP*GP*CP*(HYD)AP*AP*AP*TP*TP*TP*GP*CP*G)-3' struct.pdbx_details Additional remarks related to this structure deposition that have not been included in details data items elsewhere. Hydrogen bonds between peptide chains follow the Rich and Crick model II for collagen. struct.pdbx_formula_weight Estimated formula mass in daltons of the deposited structure assembly. struct.pdbx_formula_weight_method Method used to determine attribute pdbx_formula_weight in category struct. MASS SPEC CALCULATION struct.pdbx_model_details Text description of the methodology which produced this model structure. This model was produced from a 10 nanosecond Amber/MD simulation starting from PDB structure ID 1ABC. struct.pdbx_model_type_details A description of the type of structure model. MINIMIZED AVERAGE experimental integrative computational Indicates if the structure was determined using experimental, computational, or integrative methods struct.pdbx_title_text A title for the experiment or analysis that is represented in the entry. The default value is the primary citation of the entry. Structure of a B-DNA Dodecamer. Conformation and Dynamic. struct.title A title for the data block. The author should attempt to convey the essence of the structure archived in the CIF in the title, and to distinguish this structural result from others. 5'-D(*(I)CP*CP*GP*G)-3 T4 lysozyme mutant - S32A hen egg white lysozyme at -30 degrees C quail egg white lysozyme at 2 atmospheres struct.entry_id This data item is a pointer to attribute id in category entry in the ENTRY category. 0 struct_asym Data items in the STRUCT_ASYM category record details about the structural elements in the asymmetric unit. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:struct_asymCategory> <PDBx:struct_asym id="A"> <PDBx:details>one monomer of the dimeric enzyme</PDBx:details> <PDBx:entity_id>1</PDBx:entity_id> </PDBx:struct_asym> <PDBx:struct_asym id="B"> <PDBx:details>one monomer of the dimeric enzyme</PDBx:details> <PDBx:entity_id>1</PDBx:entity_id> </PDBx:struct_asym> <PDBx:struct_asym id="C"> <PDBx:details>one partially occupied position for the inhibitor</PDBx:details> <PDBx:entity_id>2</PDBx:entity_id> </PDBx:struct_asym> <PDBx:struct_asym id="D"> <PDBx:details>one partially occupied position for the inhibitor</PDBx:details> <PDBx:entity_id>2</PDBx:entity_id> </PDBx:struct_asym> </PDBx:struct_asymCategory> 0 1 1 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 struct_asymCategory This property indicates that datablock has a category holder struct_asymCategory. struct_asymCategory This property indicates that struct_asymCategory. has a category struct_asym. struct_asymItem Abstract datatype property for struct_asym items. reference_to_struct_asym cross-reference to struct_asym. referenced_by_struct_asym cross-reference from struct_asym. struct_asym.details A description of special aspects of this portion of the contents of the asymmetric unit. The drug binds to this enzyme in two roughly twofold symmetric modes. Hence this biological unit (3) is roughly twofold symmetric to biological unit (2). Disorder in the protein chain indicated with alternative ID 2 should be used with this biological unit. struct_asym.entity_id This data item is a pointer to attribute id in category entity in the ENTITY category. struct_asym.pdbx_PDB_id This data item is a pointer to attribute pdbx_PDB_strand_id in category atom_site the ATOM_SITE category. 1ABC struct_asym.pdbx_alt_id This data item is a pointer to attribute ndb_alias_strand_id in category atom_site the ATOM_SITE category. Y N A flag indicating that this entity was originally labeled with a blank PDB chain id. struct_asym.pdbx_fraction_per_asym_unit This data item indicates wheather the structural elements exists only as part of its whole molecule in the asymmetric unit. half struct_asym.pdbx_missing_num_begin_of_chain_in_seqres This data item provides the information of how many residues which do appear in the SEQRES record are missing at the beginning of the strand. struct_asym.pdbx_missing_num_begin_of_chain_not_in_seqres This data item provides the information of how many residues which do not appear in the SEQRES record are missing at the beginning of the strand. struct_asym.pdbx_missing_num_end_of_chain_not_in_seqres This data item provides the information of how many residues which do not appear in the SEQRES record are missing at the end of the strand. struct_asym.pdbx_modified This data item indicates whether the structural elements are modified. y struct_asym.pdbx_order This data item gives the order of the structural elements in the ATOM_SITE category. ATOMN ATOMP ATOMS HETAD HETAS HETAI HETAIN HETAC HETIC This data item describes the general type of the structural elements in the ATOM_SITE category. struct_asym.id The value of attribute id in category struct_asym must uniquely identify a record in the STRUCT_ASYM list. Note that this item need not be a number; it can be any unique identifier. 1 A 2B3 0 struct_biol Data items in the STRUCT_BIOL category record details about the structural elements that form each structure of biological significance. A given crystal structure may contain many different biological structures. A given structural component in the asymmetric unit may be part of more than one biological unit. A given biological structure may involve crystallographic symmetry. For instance, in a structure of a lysozyme-FAB structure, the light- and heavy-chain components of the FAB could be one biological unit, while the two chains of the FAB and the lysozyme could constitute a second biological unit. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:struct_biolCategory> <PDBx:struct_biol id="1"> <PDBx:details> significant deviations from twofold symmetry exist in this dimeric enzyme</PDBx:details> </PDBx:struct_biol> <PDBx:struct_biol id="2"> <PDBx:details> The drug binds to this enzyme in two roughly twofold symmetric modes. Hence this biological unit (2) is roughly twofold symmetric to biological unit (3). Disorder in the protein chain indicated with alternative ID 1 should be used with this biological unit.</PDBx:details> </PDBx:struct_biol> <PDBx:struct_biol id="3"> <PDBx:details> The drug binds to this enzyme in two roughly twofold symmetric modes. Hence this biological unit (3) is roughly twofold symmetric to biological unit (2). Disorder in the protein chain indicated with alternative ID 2 should be used with this biological unit.</PDBx:details> </PDBx:struct_biol> </PDBx:struct_biolCategory> 0 1 0 1 0 1 0 1 0 1 0 1 1 struct_biolCategory This property indicates that datablock has a category holder struct_biolCategory. struct_biolCategory This property indicates that struct_biolCategory. has a category struct_biol. struct_biolItem Abstract datatype property for struct_biol items. reference_to_struct_biol cross-reference to struct_biol. referenced_by_struct_biol cross-reference from struct_biol. struct_biol.details A description of special aspects of the biological unit. The drug binds to this enzyme in two roughly twofold symmetric modes. Hence this biological unit (3) is roughly twofold symmetric to biological unit (2). Disorder in the protein chain indicated with alternative ID 2 should be used with this biological unit. MONOMER DIMER TRIMER TETRAMER HEXAMER MORE A description of the structural aggregation in this assembly. struct_biol.pdbx_assembly_method The method or experiment used to determine this assembly. AUTHOR PROVIDED', 'LCMS', 'PISA', 'PQS struct_biol.pdbx_formula_weight Estimated formula mass in daltons of the biological assembly. struct_biol.pdbx_formula_weight_method Method used to determine attribute pdbx_formula_weight in category struct_biol. MASS SPEC CALCULATION struct_biol.pdbx_parent_biol_id An identifier for the parent biological assembly if this biological unit is part of a complex assembly. 1 2 3 struct_biol.id The value of attribute id in category struct_biol must uniquely identify a record in the STRUCT_BIOL list. Note that this item need not be a number; it can be any unique identifier. 0 struct_biol_gen Data items in the STRUCT_BIOL_GEN category record details about the generation of each biological unit. The STRUCT_BIOL_GEN data items provide the specifications of the components that constitute that biological unit, which may include symmetry elements. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:struct_biol_genCategory> <PDBx:struct_biol_gen asym_id="A" biol_id="1" symmetry="1_555"></PDBx:struct_biol_gen> <PDBx:struct_biol_gen asym_id="B" biol_id="1" symmetry="1_555"></PDBx:struct_biol_gen> <PDBx:struct_biol_gen asym_id="A" biol_id="2" symmetry="1_555"></PDBx:struct_biol_gen> <PDBx:struct_biol_gen asym_id="B" biol_id="2" symmetry="1_555"></PDBx:struct_biol_gen> <PDBx:struct_biol_gen asym_id="C" biol_id="2" symmetry="1_555"></PDBx:struct_biol_gen> <PDBx:struct_biol_gen asym_id="A" biol_id="3" symmetry="1_555"></PDBx:struct_biol_gen> <PDBx:struct_biol_gen asym_id="B" biol_id="3" symmetry="1_555"></PDBx:struct_biol_gen> <PDBx:struct_biol_gen asym_id="D" biol_id="3" symmetry="1_555"></PDBx:struct_biol_gen> </PDBx:struct_biol_genCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 1 1 1 1 struct_biol_genCategory This property indicates that datablock has a category holder struct_biol_genCategory. struct_biol_genCategory This property indicates that struct_biol_genCategory. has a category struct_biol_gen. struct_biol_genItem Abstract datatype property for struct_biol_gen items. reference_to_struct_biol_gen cross-reference to struct_biol_gen. referenced_by_struct_biol_gen cross-reference from struct_biol_gen. struct_biol_gen.details A description of special aspects of the symmetry generation of this portion of the biological structure. The zinc atom lies on a special position; application of symmetry elements to generate the insulin hexamer will generate excess zinc atoms, which must be removed by hand. struct_biol_gen.pdbx_PDB_order An ordering index used to reproduce the presentation of chain order in the original PDB format data files. 1 2 3 struct_biol_gen.pdbx_after_begin_residue_no The new residue number after generation of portions of the biomolecule. struct_biol_gen.pdbx_after_end_residue_no The new residue number after generation of portions of the biomolecule. struct_biol_gen.pdbx_before_begin_residue_no The number of the first residue to which the symmetry operations have to be applied to generate a portion of the biomolecule. struct_biol_gen.pdbx_before_end_residue_no The number of the last residue to which the symmetry operations have to be applied to generate a portion of the biomolecule. struct_biol_gen.pdbx_color_blue Gives rgb color code of this strand. 0.6 struct_biol_gen.pdbx_color_green Gives rgb color code of this strand. 0.6 struct_biol_gen.pdbx_color_red Gives rgb color code of this strand. 0.6 struct_biol_gen.pdbx_full_symmetry_operation This item expresses category attribute symmetry in category struct_biol_gen on an X, Y and Z basis. -X, Y+1/2, -Z struct_biol_gen.pdbx_new_asym_id This category gives the NDB strand ids for the complete biomolecule after it is generated. A B struct_biol_gen.pdbx_new_pdb_asym_id This data item is the PDB strand ID of the strand which will be generated. A B struct_biol_gen.asym_id This data item is a pointer to attribute id in category struct_asym in the STRUCT_ASYM category. struct_biol_gen.biol_id This data item is a pointer to attribute id in category struct_biol in the STRUCT_BIOL category. struct_biol_gen.symmetry Describes the symmetry operation that should be applied to the atom set specified by attribute asym_id in category struct_biol_gen to generate a portion of the biological structure. 4th symmetry operation applied 4 7th symm. posn.; +a on x; -b on y 7_645 0 struct_biol_keywords Data items in the STRUCT_BIOL_KEYWORDS category record keywords that describe each biological unit. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:struct_biol_keywordsCategory> <PDBx:struct_biol_keywords biol_id="1" text="aspartyl-protease"></PDBx:struct_biol_keywords> <PDBx:struct_biol_keywords biol_id="1" text="aspartic-protease"></PDBx:struct_biol_keywords> <PDBx:struct_biol_keywords biol_id="1" text="acid-protease"></PDBx:struct_biol_keywords> <PDBx:struct_biol_keywords biol_id="1" text="aspartyl-proteinase"></PDBx:struct_biol_keywords> <PDBx:struct_biol_keywords biol_id="1" text="aspartic-proteinase"></PDBx:struct_biol_keywords> <PDBx:struct_biol_keywords biol_id="1" text="acid-proteinase"></PDBx:struct_biol_keywords> <PDBx:struct_biol_keywords biol_id="1" text="enzyme"></PDBx:struct_biol_keywords> <PDBx:struct_biol_keywords biol_id="1" text="protease"></PDBx:struct_biol_keywords> <PDBx:struct_biol_keywords biol_id="1" text="proteinase"></PDBx:struct_biol_keywords> <PDBx:struct_biol_keywords biol_id="1" text="dimer"></PDBx:struct_biol_keywords> <PDBx:struct_biol_keywords biol_id="2" text="drug-enzyme complex"></PDBx:struct_biol_keywords> <PDBx:struct_biol_keywords biol_id="2" text="inhibitor-enzyme complex"></PDBx:struct_biol_keywords> <PDBx:struct_biol_keywords biol_id="2" text="drug-protease complex"></PDBx:struct_biol_keywords> <PDBx:struct_biol_keywords biol_id="2" text="inhibitor-protease complex"></PDBx:struct_biol_keywords> <PDBx:struct_biol_keywords biol_id="3" text="drug-enzyme complex"></PDBx:struct_biol_keywords> <PDBx:struct_biol_keywords biol_id="3" text="inhibitor-enzyme complex"></PDBx:struct_biol_keywords> <PDBx:struct_biol_keywords biol_id="3" text="drug-protease complex"></PDBx:struct_biol_keywords> <PDBx:struct_biol_keywords biol_id="3" text="inhibitor-protease complex"></PDBx:struct_biol_keywords> </PDBx:struct_biol_keywordsCategory> 1 1 struct_biol_keywordsCategory This property indicates that datablock has a category holder struct_biol_keywordsCategory. struct_biol_keywordsCategory This property indicates that struct_biol_keywordsCategory. has a category struct_biol_keywords. struct_biol_keywordsItem Abstract datatype property for struct_biol_keywords items. reference_to_struct_biol_keywords cross-reference to struct_biol_keywords. referenced_by_struct_biol_keywords cross-reference from struct_biol_keywords. struct_biol_keywords.biol_id This data item is a pointer to attribute id in category struct_biol in the STRUCT_BIOL category. struct_biol_keywords.text Keywords describing this biological entity. antibody antigen enzyme cytokine tRNA 0 struct_biol_view Data items in the STRUCT_BIOL_VIEW category record details about how to draw and annotate an informative view of the biological structure. Example 1 - based on NDB structure GDL001 by Coll, Aymami, Van Der Marel, Van Boom, Rich & Wang [Biochemistry, (1989), 28, 310-320]. <PDBx:struct_biol_viewCategory> <PDBx:struct_biol_view biol_id="c1" id="1"> <PDBx:details> This view highlights the ATAT-Netropsin interaction in the DNA-drug complex.</PDBx:details> <PDBx:rot_matrix11>0.132</PDBx:rot_matrix11> <PDBx:rot_matrix12>0.922</PDBx:rot_matrix12> <PDBx:rot_matrix13>-0.363</PDBx:rot_matrix13> <PDBx:rot_matrix21>0.131</PDBx:rot_matrix21> <PDBx:rot_matrix22>-0.380</PDBx:rot_matrix22> <PDBx:rot_matrix23>-0.916</PDBx:rot_matrix23> <PDBx:rot_matrix31>-0.982</PDBx:rot_matrix31> <PDBx:rot_matrix32>0.073</PDBx:rot_matrix32> <PDBx:rot_matrix33>-0.172</PDBx:rot_matrix33> </PDBx:struct_biol_view> </PDBx:struct_biol_viewCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 struct_biol_viewCategory This property indicates that datablock has a category holder struct_biol_viewCategory. struct_biol_viewCategory This property indicates that struct_biol_viewCategory. has a category struct_biol_view. struct_biol_viewItem Abstract datatype property for struct_biol_view items. reference_to_struct_biol_view cross-reference to struct_biol_view. referenced_by_struct_biol_view cross-reference from struct_biol_view. struct_biol_view.details A description of special aspects of this view of the biological structure. This data item can be used as a figure legend. The enzyme has been oriented with the molecular twofold axis aligned with the horizontal axis of the figure. struct_biol_view.pdbx_vector1 translation vector[1] struct_biol_view.pdbx_vector2 translation vector[2] struct_biol_view.pdbx_vector3 translation vector[3] struct_biol_view.rot_matrix11 The [1][1] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_BIOL_GEN category to give a view useful for describing the structure. The conventions used in the rotation are described in attribute details. in category struct_biol_view |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z| struct_biol_view.rot_matrix12 The [1][2] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_BIOL_GEN category to give a view useful for describing the structure. The conventions used in the rotation are described in attribute details. in category struct_biol_view |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z| struct_biol_view.rot_matrix13 The [1][3] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_BIOL_GEN category to give a view useful for describing the structure. The conventions used in the rotation are described in attribute details. in category struct_biol_view |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z| struct_biol_view.rot_matrix21 The [2][1] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_BIOL_GEN category to give a view useful for describing the structure. The conventions used in the rotation are described in attribute details. in category struct_biol_view |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z| struct_biol_view.rot_matrix22 The [2][2] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_BIOL_GEN category to give a view useful for describing the structure. The conventions used in the rotation are described in attribute details. in category struct_biol_view |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z| struct_biol_view.rot_matrix23 The [2][3] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_BIOL_GEN category to give a view useful for describing the structure. The conventions used in the rotation are described in attribute details. in category struct_biol_view |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z| struct_biol_view.rot_matrix31 The [3][1] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_BIOL_GEN category to give a view useful for describing the structure. The conventions used in the rotation are described in attribute details. in category struct_biol_view |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z| struct_biol_view.rot_matrix32 The [3][2] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_BIOL_GEN category to give a view useful for describing the structure. The conventions used in the rotation are described in attribute details. in category struct_biol_view |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z| struct_biol_view.rot_matrix33 The [3][3] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_BIOL_GEN category to give a view useful for describing the structure. The conventions used in the rotation are described in attribute details. in category struct_biol_view |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z| struct_biol_view.biol_id This data item is a pointer to attribute id in category struct_biol in the STRUCT_BIOL category. struct_biol_view.id The value of attribute id in category struct_biol_view must uniquely identify a record in the STRUCT_BIOL_VIEW list. Note that this item need not be a number; it can be any unique identifier. Figure 1 unliganded enzyme view down enzyme active site 0 struct_conf Data items in the STRUCT_CONF category record details about the backbone conformation of a segment of polymer. Data items in the STRUCT_CONF_TYPE category define the criteria used to identify the backbone conformations. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:struct_confCategory> <PDBx:struct_conf id="HELX1"> <PDBx:beg_label_asym_id>A</PDBx:beg_label_asym_id> <PDBx:beg_label_comp_id>ARG</PDBx:beg_label_comp_id> <PDBx:beg_label_seq_id>87</PDBx:beg_label_seq_id> <PDBx:conf_type_id>HELX_RH_AL_P</PDBx:conf_type_id> <PDBx:details xsi:nil="true" /> <PDBx:end_label_asym_id>A</PDBx:end_label_asym_id> <PDBx:end_label_comp_id>GLN</PDBx:end_label_comp_id> <PDBx:end_label_seq_id>92</PDBx:end_label_seq_id> </PDBx:struct_conf> <PDBx:struct_conf id="HELX2"> <PDBx:beg_label_asym_id>B</PDBx:beg_label_asym_id> <PDBx:beg_label_comp_id>ARG</PDBx:beg_label_comp_id> <PDBx:beg_label_seq_id>287</PDBx:beg_label_seq_id> <PDBx:conf_type_id>HELX_RH_AL_P</PDBx:conf_type_id> <PDBx:details xsi:nil="true" /> <PDBx:end_label_asym_id>B</PDBx:end_label_asym_id> <PDBx:end_label_comp_id>GLN</PDBx:end_label_comp_id> <PDBx:end_label_seq_id>292</PDBx:end_label_seq_id> </PDBx:struct_conf> <PDBx:struct_conf id="STRN1"> <PDBx:beg_label_asym_id>A</PDBx:beg_label_asym_id> <PDBx:beg_label_comp_id>PRO</PDBx:beg_label_comp_id> <PDBx:beg_label_seq_id>1</PDBx:beg_label_seq_id> <PDBx:conf_type_id>STRN_P</PDBx:conf_type_id> <PDBx:details xsi:nil="true" /> <PDBx:end_label_asym_id>A</PDBx:end_label_asym_id> <PDBx:end_label_comp_id>LEU</PDBx:end_label_comp_id> <PDBx:end_label_seq_id>5</PDBx:end_label_seq_id> </PDBx:struct_conf> <PDBx:struct_conf id="STRN2"> <PDBx:beg_label_asym_id>B</PDBx:beg_label_asym_id> <PDBx:beg_label_comp_id>CYS</PDBx:beg_label_comp_id> <PDBx:beg_label_seq_id>295</PDBx:beg_label_seq_id> <PDBx:conf_type_id>STRN_P</PDBx:conf_type_id> <PDBx:details xsi:nil="true" /> <PDBx:end_label_asym_id>B</PDBx:end_label_asym_id> <PDBx:end_label_comp_id>PHE</PDBx:end_label_comp_id> <PDBx:end_label_seq_id>299</PDBx:end_label_seq_id> </PDBx:struct_conf> <PDBx:struct_conf id="STRN3"> <PDBx:beg_label_asym_id>A</PDBx:beg_label_asym_id> <PDBx:beg_label_comp_id>CYS</PDBx:beg_label_comp_id> <PDBx:beg_label_seq_id>95</PDBx:beg_label_seq_id> <PDBx:conf_type_id>STRN_P</PDBx:conf_type_id> <PDBx:details xsi:nil="true" /> <PDBx:end_label_asym_id>A</PDBx:end_label_asym_id> <PDBx:end_label_comp_id>PHE</PDBx:end_label_comp_id> <PDBx:end_label_seq_id>299</PDBx:end_label_seq_id> </PDBx:struct_conf> <PDBx:struct_conf id="STRN4"> <PDBx:beg_label_asym_id>B</PDBx:beg_label_asym_id> <PDBx:beg_label_comp_id>PRO</PDBx:beg_label_comp_id> <PDBx:beg_label_seq_id>201</PDBx:beg_label_seq_id> <PDBx:conf_type_id>STRN_P</PDBx:conf_type_id> <PDBx:details xsi:nil="true" /> <PDBx:end_label_asym_id>B</PDBx:end_label_asym_id> <PDBx:end_label_comp_id>LEU</PDBx:end_label_comp_id> <PDBx:end_label_seq_id>205</PDBx:end_label_seq_id> </PDBx:struct_conf> <PDBx:struct_conf id="TURN1"> <PDBx:beg_label_asym_id>A</PDBx:beg_label_asym_id> <PDBx:beg_label_comp_id>ILE</PDBx:beg_label_comp_id> <PDBx:beg_label_seq_id>15</PDBx:beg_label_seq_id> <PDBx:conf_type_id>TURN_TY1P_P</PDBx:conf_type_id> <PDBx:details xsi:nil="true" /> <PDBx:end_label_asym_id>A</PDBx:end_label_asym_id> <PDBx:end_label_comp_id>GLN</PDBx:end_label_comp_id> <PDBx:end_label_seq_id>18</PDBx:end_label_seq_id> </PDBx:struct_conf> <PDBx:struct_conf id="TURN2"> <PDBx:beg_label_asym_id>A</PDBx:beg_label_asym_id> <PDBx:beg_label_comp_id>GLY</PDBx:beg_label_comp_id> <PDBx:beg_label_seq_id>49</PDBx:beg_label_seq_id> <PDBx:conf_type_id>TURN_TY2_P</PDBx:conf_type_id> <PDBx:details xsi:nil="true" /> <PDBx:end_label_asym_id>A</PDBx:end_label_asym_id> <PDBx:end_label_comp_id>GLY</PDBx:end_label_comp_id> <PDBx:end_label_seq_id>52</PDBx:end_label_seq_id> </PDBx:struct_conf> <PDBx:struct_conf id="TURN3"> <PDBx:beg_label_asym_id>A</PDBx:beg_label_asym_id> <PDBx:beg_label_comp_id>ILE</PDBx:beg_label_comp_id> <PDBx:beg_label_seq_id>55</PDBx:beg_label_seq_id> <PDBx:conf_type_id>TURN_TY1P_P</PDBx:conf_type_id> <PDBx:details xsi:nil="true" /> <PDBx:end_label_asym_id>A</PDBx:end_label_asym_id> <PDBx:end_label_comp_id>HIS</PDBx:end_label_comp_id> <PDBx:end_label_seq_id>69</PDBx:end_label_seq_id> </PDBx:struct_conf> <PDBx:struct_conf id="TURN4"> <PDBx:beg_label_asym_id>A</PDBx:beg_label_asym_id> <PDBx:beg_label_comp_id>THR</PDBx:beg_label_comp_id> <PDBx:beg_label_seq_id>91</PDBx:beg_label_seq_id> <PDBx:conf_type_id>TURN_TY1_P</PDBx:conf_type_id> <PDBx:details xsi:nil="true" /> <PDBx:end_label_asym_id>A</PDBx:end_label_asym_id> <PDBx:end_label_comp_id>GLY</PDBx:end_label_comp_id> <PDBx:end_label_seq_id>94</PDBx:end_label_seq_id> </PDBx:struct_conf> </PDBx:struct_confCategory> 0 1 0 1 0 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 0 1 1 1 1 1 1 1 0 1 0 1 0 1 0 1 0 1 1 struct_confCategory This property indicates that datablock has a category holder struct_confCategory. struct_confCategory This property indicates that struct_confCategory. has a category struct_conf. struct_confItem Abstract datatype property for struct_conf items. reference_to_struct_conf cross-reference to struct_conf. referenced_by_struct_conf cross-reference from struct_conf. struct_conf.beg_auth_asym_id A component of the identifier for the residue at which the conformation segment begins. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. struct_conf.beg_auth_comp_id A component of the identifier for the residue at which the conformation segment begins. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. struct_conf.beg_auth_seq_id A component of the identifier for the residue at which the conformation segment begins. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. struct_conf.beg_label_asym_id A component of the identifier for the residue at which the conformation segment begins. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. struct_conf.beg_label_comp_id A component of the identifier for the residue at which the conformation segment begins. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. struct_conf.beg_label_seq_id A component of the identifier for the residue at which the conformation segment begins. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. struct_conf.conf_type_id This data item is a pointer to attribute id in category struct_conf_type in the STRUCT_CONF_TYPE category. struct_conf.details A description of special aspects of the conformation assignment. struct_conf.end_auth_asym_id A component of the identifier for the residue at which the conformation segment ends. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. struct_conf.end_auth_comp_id A component of the identifier for the residue at which the conformation segment ends. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. struct_conf.end_auth_seq_id A component of the identifier for the residue at which the conformation segment ends. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. struct_conf.end_label_asym_id A component of the identifier for the residue at which the conformation segment ends. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. struct_conf.end_label_comp_id A component of the identifier for the residue at which the conformation segment ends. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. struct_conf.end_label_seq_id A component of the identifier for the residue at which the conformation segment ends. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. struct_conf.pdbx_PDB_helix_class This item is a place holder for the helix class used in the PDB HELIX record. struct_conf.pdbx_PDB_helix_id A placeholder for the helix identifier of the PDB HELIX record. struct_conf.pdbx_PDB_helix_length A placeholder for the lengths of the helix of the PDB HELIX record. struct_conf.pdbx_beg_PDB_ins_code A component of the identifier for the residue at which the conformation segment starts. struct_conf.pdbx_end_PDB_ins_code A component of the identifier for the residue at which the conformation segment ends. struct_conf.id The value of attribute id in category struct_conf must uniquely identify a record in the STRUCT_CONF list. Note that this item need not be a number; it can be any unique identifier. 0 struct_conf_type Data items in the STRUCT_CONF_TYPE category record details about the criteria used to identify backbone conformations of a segment of polymer. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:struct_conf_typeCategory> <PDBx:struct_conf_type id="HELX_RH_AL_P"> <PDBx:criteria>author judgement</PDBx:criteria> <PDBx:reference xsi:nil="true" /> </PDBx:struct_conf_type> <PDBx:struct_conf_type id="STRN_P"> <PDBx:criteria>author judgement</PDBx:criteria> <PDBx:reference xsi:nil="true" /> </PDBx:struct_conf_type> <PDBx:struct_conf_type id="TURN_TY1_P"> <PDBx:criteria>author judgement</PDBx:criteria> <PDBx:reference xsi:nil="true" /> </PDBx:struct_conf_type> <PDBx:struct_conf_type id="TURN_TY1P_P"> <PDBx:criteria>author judgement</PDBx:criteria> <PDBx:reference xsi:nil="true" /> </PDBx:struct_conf_type> <PDBx:struct_conf_type id="TURN_TY2_P"> <PDBx:criteria>author judgement</PDBx:criteria> <PDBx:reference xsi:nil="true" /> </PDBx:struct_conf_type> <PDBx:struct_conf_type id="TURN_TY2P_P"> <PDBx:criteria>author judgement</PDBx:criteria> <PDBx:reference xsi:nil="true" /> </PDBx:struct_conf_type> </PDBx:struct_conf_typeCategory> 0 1 0 1 1 struct_conf_typeCategory This property indicates that datablock has a category holder struct_conf_typeCategory. struct_conf_typeCategory This property indicates that struct_conf_typeCategory. has a category struct_conf_type. struct_conf_typeItem Abstract datatype property for struct_conf_type items. reference_to_struct_conf_type cross-reference to struct_conf_type. referenced_by_struct_conf_type cross-reference from struct_conf_type. struct_conf_type.criteria The criteria used to assign this conformation type. author judgement phi=54-74, psi=30-50 struct_conf_type.reference A literature reference that defines the criteria used to assign this conformation type and subtype. BEND HELX_P HELX_OT_P HELX_RH_P HELX_RH_OT_P HELX_RH_AL_P HELX_RH_GA_P HELX_RH_OM_P HELX_RH_PI_P HELX_RH_27_P HELX_RH_3T_P HELX_RH_PP_P HELX_LH_P HELX_LH_OT_P HELX_LH_AL_P HELX_LH_GA_P HELX_LH_OM_P HELX_LH_PI_P HELX_LH_27_P HELX_LH_3T_P HELX_LH_PP_P HELX_N HELX_OT_N HELX_RH_N HELX_RH_OT_N HELX_RH_A_N HELX_RH_B_N HELX_RH_Z_N HELX_LH_N HELX_LH_OT_N HELX_LH_A_N HELX_LH_B_N HELX_LH_Z_N TURN_P TURN_OT_P TURN_TY1_P TURN_TY1P_P TURN_TY2_P TURN_TY2P_P TURN_TY3_P TURN_TY3P_P STRN OTHER The descriptor that categorizes the type of the conformation of the backbone of the polymer (whether protein or nucleic acid). Explicit values for the torsion angles that define each conformation are not given here, but it is expected that the author would provide such information in either the _struct_conf_type.criteria or _struct_conf_type.reference data items, or both. 0 struct_conn Data items in the STRUCT_CONN category record details about the connections between portions of the structure. These can be hydrogen bonds, salt bridges, disulfide bridges and so on. The STRUCT_CONN_TYPE records define the criteria used to identify these connections. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:struct_connCategory> <PDBx:struct_conn id="C1"> <PDBx:conn_type_id>saltbr</PDBx:conn_type_id> <PDBx:details xsi:nil="true" /> <PDBx:ptnr1_label_asym_id>A</PDBx:ptnr1_label_asym_id> <PDBx:ptnr1_label_atom_id>NZ1</PDBx:ptnr1_label_atom_id> <PDBx:ptnr1_label_comp_id>ARG</PDBx:ptnr1_label_comp_id> <PDBx:ptnr1_label_seq_id>87</PDBx:ptnr1_label_seq_id> <PDBx:ptnr1_role>positive</PDBx:ptnr1_role> <PDBx:ptnr1_symmetry>1_555</PDBx:ptnr1_symmetry> <PDBx:ptnr2_label_asym_id>A</PDBx:ptnr2_label_asym_id> <PDBx:ptnr2_label_atom_id>OE1</PDBx:ptnr2_label_atom_id> <PDBx:ptnr2_label_comp_id>GLU</PDBx:ptnr2_label_comp_id> <PDBx:ptnr2_label_seq_id>92</PDBx:ptnr2_label_seq_id> <PDBx:ptnr2_role>negative</PDBx:ptnr2_role> <PDBx:ptnr2_symmetry>1_555</PDBx:ptnr2_symmetry> </PDBx:struct_conn> <PDBx:struct_conn id="C2"> <PDBx:conn_type_id>hydrog</PDBx:conn_type_id> <PDBx:details xsi:nil="true" /> <PDBx:ptnr1_label_asym_id>B</PDBx:ptnr1_label_asym_id> <PDBx:ptnr1_label_atom_id>N</PDBx:ptnr1_label_atom_id> <PDBx:ptnr1_label_comp_id>ARG</PDBx:ptnr1_label_comp_id> <PDBx:ptnr1_label_seq_id>287</PDBx:ptnr1_label_seq_id> <PDBx:ptnr1_role>donor</PDBx:ptnr1_role> <PDBx:ptnr1_symmetry>1_555</PDBx:ptnr1_symmetry> <PDBx:ptnr2_label_asym_id>B</PDBx:ptnr2_label_asym_id> <PDBx:ptnr2_label_atom_id>O</PDBx:ptnr2_label_atom_id> <PDBx:ptnr2_label_comp_id>GLY</PDBx:ptnr2_label_comp_id> <PDBx:ptnr2_label_seq_id>292</PDBx:ptnr2_label_seq_id> <PDBx:ptnr2_role>acceptor</PDBx:ptnr2_role> <PDBx:ptnr2_symmetry>1_555</PDBx:ptnr2_symmetry> </PDBx:struct_conn> </PDBx:struct_connCategory> 1 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 0 1 1 1 1 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 0 1 1 1 1 1 0 1 0 1 1 struct_connCategory This property indicates that datablock has a category holder struct_connCategory. struct_connCategory This property indicates that struct_connCategory. has a category struct_conn. struct_connItem Abstract datatype property for struct_conn items. reference_to_struct_conn cross-reference to struct_conn. referenced_by_struct_conn cross-reference from struct_conn. covale disulf metalc hydrog This data item is a pointer to attribute id in category struct_conn_type in the STRUCT_CONN_TYPE category. struct_conn.details A description of special aspects of the connection. disulfide bridge C-S-S-C is highly distorted struct_conn.pdbx_PDB_id A placeholder for the PDB id in the case the category is used to hold the information of the MODRES record of a PDB file. 1ABC struct_conn.pdbx_dist_value Distance value for this contact. both one none This data item identifies if the linkage has displaced leaving atoms on both, one or none of the connected atoms forming the linkage. Leaving atoms are defined within their chemical defintions of each connected component. struct_conn.pdbx_ptnr1_PDB_ins_code A component of the identifier for partner 1 of the structure connection. This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. 1 2 R S N The chiral configuration of the first atom making the linkage. struct_conn.pdbx_ptnr1_auth_alt_id A component of the identifier for partner 1 of the structure connection. This data item is a pointer to attribute pdbx_auth_alt_id in category atom_site in the ATOM_SITE category. A B struct_conn.pdbx_ptnr1_label_alt_id A component of the identifier for partner 1 of the structure connection. This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. A B struct_conn.pdbx_ptnr1_leaving_atom_id The leaving atom that is removed from first atom making the linkage. struct_conn.pdbx_ptnr1_mod_name The abbreviation of the modifier group. bromine atom BR cis-platinum-(NH3)2 PT(NH3)2 struct_conn.pdbx_ptnr1_replaced_atom The name of the atom which got replaced by the modifier. O4* struct_conn.pdbx_ptnr1_standard_comp_id A placeholder for the standard residue name found in the MODRES record of a PDB file. A T C G GLY ALA MET struct_conn.pdbx_ptnr1_sugar_name The abbreviation of the sugar modifier in the case it is a conformer of deoxyribose or ribose. arabinose ARA struct_conn.pdbx_ptnr2_PDB_ins_code A component of the identifier for partner 1 of the structure connection. This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. 1 2 R S N The chiral configuration of the second atom making the linkage. struct_conn.pdbx_ptnr2_auth_alt_id A component of the identifier for partner 2 of the structure connection. This data item is a pointer to attribute pdbx_auth_alt_id in category atom_site in the ATOM_SITE category. A B struct_conn.pdbx_ptnr2_label_alt_id A component of the identifier for partner 2 of the structure connection. This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. A B struct_conn.pdbx_ptnr2_leaving_atom_id The leaving atom that is removed from second atom making the linkage. struct_conn.pdbx_ptnr3_PDB_ins_code A component of the identifier for partner 3 of the structure connection. This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. 1 2 struct_conn.pdbx_ptnr3_auth_alt_id A component of the identifier for partner 3 of the structure connection. This data item is a pointer to attribute pdbx_auth_alt_id in category atom_site in the ATOM_SITE category. A B struct_conn.pdbx_ptnr3_auth_asym_id A component of the identifier for partner 3 of the structure connection. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. A B C struct_conn.pdbx_ptnr3_auth_atom_id A component of the identifier for partner 3 of the structure connection. This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. O5* struct_conn.pdbx_ptnr3_auth_comp_id A component of the identifier for partner 3 of the structure connection. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. A T C G GLY ALA MET struct_conn.pdbx_ptnr3_auth_ins_code A component of the identifier for partner 3 of the structure connection. This data item is a pointer to attribute pdbx_PDB_ins_code in category atom_site in the ATOM_SITE category. 1 2 struct_conn.pdbx_ptnr3_auth_seq_id A component of the identifier for partner 1 of the structure connection. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. 12 struct_conn.pdbx_ptnr3_label_alt_id A component of the identifier for partner 3 of the structure connection. This data item is a pointer to attribute label_alt_id in category atom_site in the ATOM_SITE category. A B struct_conn.pdbx_ptnr3_label_asym_id A component of the identifier for partner 3 of the structure connection. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. A B C struct_conn.pdbx_ptnr3_label_atom_id A component of the identifier for partner 3 of the structure connection. This data item is a pointer to attribute label_atom_id in category atom_site in the ATOM_SITE category. O5* struct_conn.pdbx_ptnr3_label_comp_id A component of the identifier for partner 3 of the structure connection. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. A T C G GLY ALA MET struct_conn.pdbx_ptnr3_label_seq_id A component of the identifier for partner 1 of the structure connection. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. 12 N-Glycosylation O-Glycosylation S-Glycosylation C-Mannosylation The chemical or structural role of the interaction N-Glycosylation O-Glycosylation sing doub trip quad The chemical bond order associated with the specified atoms in this contact. struct_conn.ptnr1_auth_asym_id A component of the identifier for partner 1 of the structure connection. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. struct_conn.ptnr1_auth_atom_id A component of the identifier for partner 1 of the structure connection. This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. struct_conn.ptnr1_auth_comp_id A component of the identifier for partner 1 of the structure connection. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. struct_conn.ptnr1_auth_seq_id A component of the identifier for partner 1 of the structure connection. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. struct_conn.ptnr1_label_alt_id A component of the identifier for partner 1 of the structure connection. This data item is a pointer to attribute id in category atom_sites_alt in the ATOM_SITES_ALT category. struct_conn.ptnr1_label_asym_id A component of the identifier for partner 1 of the structure connection. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. struct_conn.ptnr1_label_atom_id A component of the identifier for partner 1 of the structure connection. This data item is a pointer to attribute atom_id in category chem_comp_atom in the CHEM_COMP_ATOM category. struct_conn.ptnr1_label_comp_id A component of the identifier for partner 1 of the structure connection. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. struct_conn.ptnr1_label_seq_id A component of the identifier for partner 1 of the structure connection. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. struct_conn.ptnr1_role The chemical or structural role of the first partner in the structure connection. donor acceptor negative positive metal metal coordination struct_conn.ptnr1_symmetry Describes the symmetry operation that should be applied to the atom set specified by attribute ptnr1_label* in category struct_conn to generate the first partner in the structure connection. 4th symmetry operation applied 4 7th symm. posn.; +a on x; -b on y 7_645 struct_conn.ptnr2_auth_asym_id A component of the identifier for partner 2 of the structure connection. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. struct_conn.ptnr2_auth_atom_id A component of the identifier for partner 2 of the structure connection. This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. struct_conn.ptnr2_auth_comp_id A component of the identifier for partner 2 of the structure connection. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. struct_conn.ptnr2_auth_seq_id A component of the identifier for partner 2 of the structure connection. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. struct_conn.ptnr2_label_alt_id A component of the identifier for partner 2 of the structure connection. This data item is a pointer to attribute id in category atom_sites_alt in the ATOM_SITES_ALT category. struct_conn.ptnr2_label_asym_id A component of the identifier for partner 2 of the structure connection. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. struct_conn.ptnr2_label_atom_id A component of the identifier for partner 2 of the structure connection. This data item is a pointer to attribute atom_id in category chem_comp_atom in the CHEM_COMP_ATOM category. struct_conn.ptnr2_label_comp_id A component of the identifier for partner 2 of the structure connection. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. struct_conn.ptnr2_label_seq_id A component of the identifier for partner 2 of the structure connection. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. struct_conn.ptnr2_role The chemical or structural role of the second partner in the structure connection. donor acceptor negative positive metal metal coordination struct_conn.ptnr2_symmetry Describes the symmetry operation that should be applied to the atom set specified by attribute ptnr2_label* in category struct_conn to generate the second partner in the structure connection. 4th symmetry operation applied 4 7th symm. posn.; +a on x; -b on y 7_645 struct_conn.id The value of attribute id in category struct_conn must uniquely identify a record in the STRUCT_CONN list. Note that this item need not be a number; it can be any unique identifier. 0 struct_conn_type Data items in the STRUCT_CONN_TYPE category record details about the criteria used to identify interactions between portions of the structure. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:struct_conn_typeCategory> <PDBx:struct_conn_type id="saltbr"> <PDBx:criteria>negative to positive distance &gt; 2.5 \&#37;A, &lt; 3.2 \&#37;A</PDBx:criteria> <PDBx:reference xsi:nil="true" /> </PDBx:struct_conn_type> <PDBx:struct_conn_type id="hydrog"> <PDBx:criteria>NO distance &gt; 2.5\&#37;A, &lt; 3.5\&#37;A, NOC angle &lt; 120 degrees</PDBx:criteria> <PDBx:reference xsi:nil="true" /> </PDBx:struct_conn_type> </PDBx:struct_conn_typeCategory> 0 1 0 1 1 struct_conn_typeCategory This property indicates that datablock has a category holder struct_conn_typeCategory. struct_conn_typeCategory This property indicates that struct_conn_typeCategory. has a category struct_conn_type. struct_conn_typeItem Abstract datatype property for struct_conn_type items. reference_to_struct_conn_type cross-reference to struct_conn_type. referenced_by_struct_conn_type cross-reference from struct_conn_type. struct_conn_type.criteria The criteria used to define the interaction. O to N distance > 2.5 \%A, < 3.2 \%A authors judgement struct_conn_type.reference A reference that specifies the criteria used to define the interaction. covale disulf hydrog metalc mismat saltbr modres covale_base covale_sugar covale_phosphate The chemical or structural type of the interaction. 0 struct_keywords Data items in the STRUCT_KEYWORDS category specify keywords that describe the chemical structure in this entry. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:struct_keywordsCategory> <PDBx:struct_keywords entry_id="5HVP"> <PDBx:text>enzyme-inhibitor complex, aspartyl protease, static disorder</PDBx:text> </PDBx:struct_keywords> </PDBx:struct_keywordsCategory> 0 1 0 1 0 1 1 struct_keywordsCategory This property indicates that datablock has a category holder struct_keywordsCategory. struct_keywordsCategory This property indicates that struct_keywordsCategory. has a category struct_keywords. struct_keywordsItem Abstract datatype property for struct_keywords items. reference_to_struct_keywords cross-reference to struct_keywords. referenced_by_struct_keywords cross-reference from struct_keywords. struct_keywords.pdbx_details Keywords describing this structure. This is constructed by the PROGRAM for the PDB KEYWRD record. B-DNA, DOUBLE HELIX, MODIFIED B-DNA, DOUBLE HELIX, FLIPPED OUT BASES struct_keywords.pdbx_keywords Terms characterizing the macromolecular structure. DNA RNA T-RNA DNA/RNA RIBOZYME PROTEIN/DNA PROTEIN/RNA PEPTIDE NUCLEIC ACID PEPTIDE NUCLEIC ACID/DNA DNA-BINDING PROTEIN RNA-BINDING PROTEIN struct_keywords.text Keywords describing this structure. serine protease inhibited complex high-resolution refinement struct_keywords.entry_id This data item is a pointer to attribute id in category entry in the ENTRY category. 0 struct_mon_details Data items in the STRUCT_MON_DETAILS category record details about specifics of calculations summarized in data items in the STRUCT_MON_PROT and STRUCT_MON_NUCL categories. These can include the coefficients used in map calculations, the radii used for including points in a calculation and so on. 0 1 0 1 0 1 1 struct_mon_detailsCategory This property indicates that datablock has a category holder struct_mon_detailsCategory. struct_mon_detailsCategory This property indicates that struct_mon_detailsCategory. has a category struct_mon_details. struct_mon_detailsItem Abstract datatype property for struct_mon_details items. reference_to_struct_mon_details cross-reference to struct_mon_details. referenced_by_struct_mon_details cross-reference from struct_mon_details. struct_mon_details.RSCC This data item describes the specifics of the calculations that generated the values given in attribute RSCC_all, in category struct_mon_prot _struct_mon_prot.RSCC_main and _struct_mon_prot.RSCC_side. The coefficients used to calculate the p(o) and p(c) maps should be given as well as the criterion for the inclusion of map grid points in the calculation. The map p(o) was calculated with coefficients 2F(o) - F(c) and with phase alpha(c). F(o) are the observed structure-factor amplitudes, F(c) are the amplitudes calculated from the current model and alpha(c) are the phases calculated from the current model. The map p(c) was calculated in program O using a Gaussian distribution function around the atoms in the current model. Map grid points within 1.5 A of the designated atoms were included in the calculation. The map p(o) was calculated with coefficients F(o) and with phase alpha(c). F(o) are the observed structure-factor amplitudes, and alpha(c) are the phases calculated from the current model. The map p(c) was calculated with coefficients F(c) and with phases alpha(c). F(c) and alpha(c) are the structure-factor amplitudes and phases, respectively, calculated from the current model. Map grid points within a van der Waals radius of the designated atoms were included in the calculation. struct_mon_details.RSR This data item describes the specifics of the calculations that generated the values given in attribute RSR_all, in category struct_mon_prot _struct_mon_prot.RSR_main and _struct_mon_prot.RSR_side. The coefficients used to calculate the p(o) and p(c) maps should be given as well as the criterion for the inclusion of map grid points in the calculation. The map p(o) was calculated with coefficients 2F(o) - F(c) and with phase alpha(c). F(o) are the observed structure-factor amplitudes, F(c) are the amplitudes calculated from the current model and alpha(c) are the phases calculated from the current model. The map p(c) was calculated in program O using a Gaussian distribution function around the atoms in the current model. Map grid points within 1.5 A of the designated atoms were included in the calculation. The map p(o) was calculated with coefficients F(o) and with phase alpha(c). F(o) are the observed structure-factor amplitudes, and alpha(c) are the phases calculated from the current model. The map p(c) was calculated with coefficients F(c) and with phases alpha(c). F(c) and alpha(c) are the structure-factor amplitudes and phases, respectively, calculated from the current model. Map grid points within a van der Waals radius of the designated atoms were included in the calculation. struct_mon_details.prot_cis An ideal cis peptide bond would have an omega torsion angle of zero. This data item gives the value in degrees by which the observed torsion angle can differ from 0.0 and still be considered cis. 30.0 struct_mon_details.entry_id This data item is a pointer to attribute id in category entry in the ENTRY category. 0 struct_mon_nucl Data items in the STRUCT_MON_NUCL category record details about structural properties of a nucleic acid when analyzed at the monomer level. Analogous data items for proteins are given in the STRUCT_MON_PROT category. For items where the value of the property depends on the method employed to calculate it, details of the method of calculation are given using data items in the STRUCT_MON_DETAILS category. Example 1 - based on NDB structure BDL028. <PDBx:struct_mon_nuclCategory> <PDBx:struct_mon_nucl label_alt_id="A" label_asym_id="A" label_comp_id="C" label_seq_id="1"> <PDBx:alpha xsi:nil="true" /> <PDBx:beta xsi:nil="true" /> <PDBx:delta>131.9</PDBx:delta> <PDBx:epsilon>222.1</PDBx:epsilon> <PDBx:gamma>29.9</PDBx:gamma> <PDBx:zeta>174.2</PDBx:zeta> </PDBx:struct_mon_nucl> <PDBx:struct_mon_nucl label_alt_id="A" label_asym_id="A" label_comp_id="G" label_seq_id="2"> <PDBx:alpha>334.0</PDBx:alpha> <PDBx:beta>130.6</PDBx:beta> <PDBx:delta>125.6</PDBx:delta> <PDBx:epsilon>167.6</PDBx:epsilon> <PDBx:gamma>33.1</PDBx:gamma> <PDBx:zeta>270.9</PDBx:zeta> </PDBx:struct_mon_nucl> <PDBx:struct_mon_nucl label_alt_id="A" label_asym_id="A" label_comp_id="T" label_seq_id="3"> <PDBx:alpha>258.2</PDBx:alpha> <PDBx:beta>178.7</PDBx:beta> <PDBx:delta>114.6</PDBx:delta> <PDBx:epsilon>216.6</PDBx:epsilon> <PDBx:gamma>101.0</PDBx:gamma> <PDBx:zeta>259.3</PDBx:zeta> </PDBx:struct_mon_nucl> </PDBx:struct_mon_nuclCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 1 struct_mon_nuclCategory This property indicates that datablock has a category holder struct_mon_nuclCategory. struct_mon_nuclCategory This property indicates that struct_mon_nuclCategory. has a category struct_mon_nucl. struct_mon_nuclItem Abstract datatype property for struct_mon_nucl items. reference_to_struct_mon_nucl cross-reference to struct_mon_nucl. referenced_by_struct_mon_nucl cross-reference from struct_mon_nucl. struct_mon_nucl.P P is the phase angle of pseudorotation for five-membered rings. For ribose and deoxyribose sugars in nucleic acids (tau4 +tau1)-(tau3+tau0) P = ATAN (-------------------------) 2tau2 (sin 36+sin 72) If tau2 is <0, then P=P+180 degree (Altona & Sundaralingam, 1972). Ref: Altona, C. & Sundaralingam, M. (1972). J. Am. Chem. Soc. 94, 8205-8212. struct_mon_nucl.RSCC_all The real-space (linear) correlation coefficient RSCC, as described by Jones et al. (1991), evaluated over all atoms in the nucleic acid monomer. sum|p~obs~ - <p~obs~>| * sum|p~calc~ - <p~calc~>| RSCC = ------------------------------------------------- [ sum|p~obs~ - <p~obs~> |^2^ * sum|p~calc~ - <p~calc~>|^2^ ]^1/2^ p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in attribute RSCC in category struct_mon_details. < > indicates an average and the sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in attribute RSCC. in category struct_mon_details Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M. (1991). Acta Cryst. A47, 110-119. struct_mon_nucl.RSCC_base The real-space (linear) correlation coefficient RSCC, as described by Jones et al. (1991), evaluated over all atoms in the base moiety of the nucleic acid monomer. sum|p~obs~ - <p~obs~>| * sum|p~calc~ - <p~calc~>| RSCC = ------------------------------------------------- [ sum|p~obs~ - <p~obs~> |^2^ * sum|p~calc~ - <p~calc~>|^2^ ]^1/2^ p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in attribute RSCC in category struct_mon_details. < > indicates an average and the sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in attribute RSCC. in category struct_mon_details Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M. (1991). Acta Cryst. A47, 110-119. struct_mon_nucl.RSCC_phos The real-space (linear) correlation coefficient RSCC, as described by Jones et al. (1991), evaluated over all atoms in the phosphate moiety of the nucleic acid monomer. sum|p~obs~ - <p~obs~>| * sum|p~calc~ - <p~calc~>| RSCC = ------------------------------------------------- [ sum|p~obs~ - <p~obs~> |^2^ * sum|p~calc~ - <p~calc~>|^2^ ]^1/2^ p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in attribute RSCC in category struct_mon_details. < > indicates an average and the sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in attribute RSCC. in category struct_mon_details Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M. (1991). Acta Cryst. A47, 110-119. struct_mon_nucl.RSCC_sugar The real-space (linear) correlation coefficient RSCC, as described by Jones et al. (1991), evaluated over all atoms in the sugar moiety of the nucleic acid monomer. sum|p~obs~ - <p~obs~>| * sum|p~calc~ - <p~calc~>| RSCC = ------------------------------------------------- [ sum|p~obs~ - <p~obs~> |^2^ * sum|p~calc~ - <p~calc~>|^2^ ]^1/2^ p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in attribute RSCC in category struct_mon_details. < > indicates an average and the sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in attribute RSCC. in category struct_mon_details Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M. (1991). Acta Cryst. A47, 110-119. struct_mon_nucl.RSR_all The real-space residual RSR, as described by Branden & Jones (1990), evaluated over all atoms in the nucleic acid monomer. sum|p~obs~ - p~calc~| RSR = --------------------- sum|p~obs~ + p~calc~| p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in attribute RSR in category struct_mon_details. The sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in attribute RSR. in category struct_mon_details Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343, 687-689. struct_mon_nucl.RSR_base The real-space residual RSR, as described by Branden & Jones (1990), evaluated over all atoms in the base moiety of the nucleic acid monomer. sum|p~obs~ - p~calc~| RSR = --------------------- sum|p~obs~ + p~calc~| p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in attribute RSR in category struct_mon_details. The sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in attribute RSR. in category struct_mon_details Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343, 687-689. struct_mon_nucl.RSR_phos The real-space residual RSR, as described by Branden & Jones (1990), evaluated over all atoms in the phosphate moiety of the nucleic acid monomer. sum|p~obs~ - p~calc~| RSR = --------------------- sum|p~obs~ + p~calc~| p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in attribute RSR in category struct_mon_details. The sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in attribute RSR. in category struct_mon_details Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343, 687-689. struct_mon_nucl.RSR_sugar The real-space residual RSR, as described by Branden & Jones (1990), evaluated over all atoms in the sugar moiety of the nucleic acid monomer. sum|p~obs~ - p~calc~| RSR = --------------------- sum|p~obs~ + p~calc~| p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in attribute RSR in category struct_mon_details. The sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in attribute RSR. in category struct_mon_details Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343, 687-689. struct_mon_nucl.alpha The value in degrees of the backbone torsion angle alpha (O3'-P-O5'-C5'). struct_mon_nucl.auth_asym_id A component of the identifier for participants in the site. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. struct_mon_nucl.auth_comp_id A component of the identifier for participants in the site. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. struct_mon_nucl.auth_seq_id A component of the identifier for participants in the site. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. struct_mon_nucl.beta The value in degrees of the backbone torsion angle beta (P-O5'-C5'-C4'). struct_mon_nucl.chi1 The value in degrees of the sugar-base torsion angle chi1 (O4'-C1'-N1-C2). struct_mon_nucl.chi2 The value in degrees of the sugar-base torsion angle chi2 (O4'-C1'-N9-C4). struct_mon_nucl.delta The value in degrees of the backbone torsion angle delta (C5'-C4'-C3'-O3'). struct_mon_nucl.details A description of special aspects of the residue, its conformation, behaviour in refinement, or any other aspect that requires annotation. Part of the phosphodiester backbone not in density. struct_mon_nucl.epsilon The value in degrees of the backbone torsion angle epsilon (C4'-C3'-O3'-P). struct_mon_nucl.gamma The value in degrees of the backbone torsion angle gamma (O5'-C5'-C4'-C3'). struct_mon_nucl.mean_B_all The mean value of the isotropic displacement parameter for all atoms in the monomer. struct_mon_nucl.mean_B_base The mean value of the isotropic displacement parameter for atoms in the base moiety of the nucleic acid monomer. struct_mon_nucl.mean_B_phos The mean value of the isotropic displacement parameter for atoms in the phosphate moiety of the nucleic acid monomer. struct_mon_nucl.mean_B_sugar The mean value of the isotropic displacement parameter for atoms in the sugar moiety of the nucleic acid monomer. struct_mon_nucl.nu0 The value in degrees of the sugar torsion angle nu0 (C4'-O4'-C1'-C2'). struct_mon_nucl.nu1 The value in degrees of the sugar torsion angle nu1 (O4'-C1'-C2'-C3'). struct_mon_nucl.nu2 The value in degrees of the sugar torsion angle nu2 (C1'-C2'-C3'-C4'). struct_mon_nucl.nu3 The value in degrees of the sugar torsion angle nu3 (C2'-C3'-C4'-O4'). struct_mon_nucl.nu4 The value in degrees of the sugar torsion angle nu4 (C3'-C4'-O4'-C1'). struct_mon_nucl.tau0 The value in degrees of the sugar torsion angle tau0 (C4'-O4'-C1'-C2'). struct_mon_nucl.tau1 The value in degrees of the sugar torsion angle tau1 (O4'-C1'-C2'-C3'). struct_mon_nucl.tau2 The value in degrees of the sugar torsion angle tau2 (C1'-C2'-C3'-C4'). struct_mon_nucl.tau3 The value in degrees of the sugar torsion angle tau3 (C2'-C3'-C4'-O4'). struct_mon_nucl.tau4 The value in degrees of the sugar torsion angle tau4 (C3'-C4'-O4'-C1'). struct_mon_nucl.taum The maximum amplitude of puckering. This is derived from the pseudorotation value P and the torsion angles in the ribose ring. Tau2= Taum cosP Tau3= Taum cos(P+144) Tau4= Taum cos(P+288) Tau0= Taum cos(P+ 72) Tau1= Taum cos(P+216) struct_mon_nucl.zeta The value in degrees of the backbone torsion angle zeta (C3'-O3'-P-O5'). struct_mon_nucl.label_alt_id A component of the identifier for participants in the site. This data item is a pointer to attribute id in category atom_sites_alt in the ATOM_SITES_ALT category. struct_mon_nucl.label_asym_id A component of the identifier for participants in the site. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. struct_mon_nucl.label_comp_id A component of the identifier for participants in the site. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. struct_mon_nucl.label_seq_id A component of the identifier for participants in the site. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. 0 struct_mon_prot Data items in the STRUCT_MON_PROT category record details about structural properties of a protein when analyzed at the monomer level. Analogous data items for nucleic acids are given in the STRUCT_MON_NUCL category. For items where the value of the property depends on the method employed to calculate it, details of the method of calculation are given using data items in the STRUCT_MON_DETAILS category. Example 1 - based on laboratory records for protein NS1. This example provides details for residue ARG 35. <PDBx:struct_mon_protCategory> <PDBx:struct_mon_prot label_alt_id="A" label_asym_id="A" label_comp_id="ARG" label_seq_id="35"> <PDBx:RSCC_all>0.90</PDBx:RSCC_all> <PDBx:RSR_all>0.18</PDBx:RSR_all> <PDBx:chi1>-67.9</PDBx:chi1> <PDBx:chi2>-174.7</PDBx:chi2> <PDBx:chi3>-67.7</PDBx:chi3> <PDBx:chi4>-86.3</PDBx:chi4> <PDBx:chi5>4.2</PDBx:chi5> <PDBx:mean_B_all>30.0</PDBx:mean_B_all> <PDBx:mean_B_main>25.0</PDBx:mean_B_main> <PDBx:mean_B_side>35.1</PDBx:mean_B_side> <PDBx:omega>180.1</PDBx:omega> <PDBx:phi>-60.3</PDBx:phi> <PDBx:psi>-46.0</PDBx:psi> </PDBx:struct_mon_prot> </PDBx:struct_mon_protCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 1 struct_mon_protCategory This property indicates that datablock has a category holder struct_mon_protCategory. struct_mon_protCategory This property indicates that struct_mon_protCategory. has a category struct_mon_prot. struct_mon_protItem Abstract datatype property for struct_mon_prot items. reference_to_struct_mon_prot cross-reference to struct_mon_prot. referenced_by_struct_mon_prot cross-reference from struct_mon_prot. struct_mon_prot.RSCC_all The real-space (linear) correlation coefficient RSCC, as described by Jones et al. (1991), evaluated over all atoms in the monomer. sum|p~obs~ - <p~obs~>| * sum|p~calc~ - <p~calc~>| RSCC = ------------------------------------------------- [ sum|p~obs~ - <p~obs~> |^2^ * sum|p~calc~ - <p~calc~>|^2^ ]^1/2^ p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in attribute RSCC in category struct_mon_details. < > indicates an average and the sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in attribute RSCC. in category struct_mon_details Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M. (1991). Acta Cryst. A47, 110-119. struct_mon_prot.RSCC_main The real-space (linear) correlation coefficient RSCC, as described by Jones et al. (1991), evaluated over all atoms in the main chain of the monomer. sum|p~obs~ - <p~obs~>| * sum|p~calc~ - <p~calc~>| RSCC = ------------------------------------------------- [ sum|p~obs~ - <p~obs~> |^2^ * sum|p~calc~ - <p~calc~>|^2^ ]^1/2^ p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in attribute RSCC in category struct_mon_details. < > indicates an average and the sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in attribute RSCC. in category struct_mon_details Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M. (1991). Acta Cryst. A47, 110-119. struct_mon_prot.RSCC_side The real-space (linear) correlation coefficient RSCC, as described by Jones et al. (1991), evaluated over all atoms in the side chain of the monomer. sum|p~obs~ - <p~obs~>| * sum|p~calc~ - <p~calc~>| RSCC = ------------------------------------------------- [ sum|p~obs~ - <p~obs~> |^2^ * sum|p~calc~ - <p~calc~>|^2^ ]^1/2^ p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in attribute RSCC in category struct_mon_details. < > indicates an average and the sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in attribute RSCC. in category struct_mon_details Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M. (1991). Acta Cryst. A47, 110-119. struct_mon_prot.RSR_all The real-space residual RSR, as described by Branden & Jones (1990), evaluated over all atoms in the monomer. sum|p~obs~ - p~calc~| RSR = --------------------- sum|p~obs~ + p~calc~| p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in attribute RSR in category struct_mon_details. The sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in attribute RSR. in category struct_mon_details Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343, 687-689. struct_mon_prot.RSR_main The real-space residual RSR, as described by Branden & Jones (1990), evaluated over all atoms in the main chain of the monomer. sum|p~obs~ - p~calc~| RSR = --------------------- sum|p~obs~ + p~calc~| p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in attribute RSR in category struct_mon_details. The sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in attribute RSR. in category struct_mon_details Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343, 687-689. struct_mon_prot.RSR_side The real-space residual RSR, as described by Branden & Jones (1990), evaluated over all atoms in the side chain of the monomer. sum|p~obs~ - p~calc~| RSR = --------------------- sum|p~obs~ + p~calc~| p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in attribute RSR in category struct_mon_details. The sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in attribute RSR. in category struct_mon_details Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343, 687-689. struct_mon_prot.auth_asym_id A component of the identifier for the monomer. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. struct_mon_prot.auth_comp_id A component of the identifier for the monomer. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. struct_mon_prot.auth_seq_id A component of the identifier for the monomer. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. struct_mon_prot.chi1 The value in degrees of the side-chain torsion angle chi1, for those residues containing such an angle. struct_mon_prot.chi2 The value in degrees of the side-chain torsion angle chi2, for those residues containing such an angle. struct_mon_prot.chi3 The value in degrees of the side-chain torsion angle chi3, for those residues containing such an angle. struct_mon_prot.chi4 The value in degrees of the side-chain torsion angle chi4, for those residues containing such an angle. struct_mon_prot.chi5 The value in degrees of the side-chain torsion angle chi5, for those residues containing such an angle. struct_mon_prot.details A description of special aspects of the residue, its conformation, behaviour in refinement, or any other aspect that requires annotation. very poor density The side chain of this density may occupy alternative conformations, but alternative conformations were not fit in this model. This residue has a close contact with the bound inhibitor, which may account for the nonstandard conformation of the side chain. struct_mon_prot.mean_B_all The mean value of the isotropic displacement parameter for all atoms in the monomer. struct_mon_prot.mean_B_main The mean value of the isotropic displacement parameter for atoms in the main chain of the monomer. struct_mon_prot.mean_B_side The mean value of the isotropic displacement parameter for atoms in the side chain of the monomer. struct_mon_prot.omega The value in degrees of the main-chain torsion angle omega. struct_mon_prot.phi The value in degrees of the main-chain torsion angle phi. struct_mon_prot.psi The value in degrees of the main-chain torsion angle psi. struct_mon_prot.label_alt_id A component of the identifier for the monomer. This data item is a pointer to attribute id in category atom_sites_alt in the ATOM_SITES_ALT category. struct_mon_prot.label_asym_id A component of the identifier for the monomer. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. struct_mon_prot.label_comp_id A component of the identifier for the monomer. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. struct_mon_prot.label_seq_id A component of the identifier for the monomer. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. 0 struct_mon_prot_cis Data items in the STRUCT_MON_PROT_CIS category identify monomers that have been found to have the peptide bond in the cis conformation. The criterion used to select residues to be designated as containing cis peptide bonds is given in attribute prot_cis in category struct_mon_details. Example 1 - based on PDB structure 1ACY of Ghiara, Stura, Stanfield, Profy & Wilson [Science (1994), 264, 82-85]. <PDBx:struct_mon_prot_cisCategory> <PDBx:struct_mon_prot_cis pdbx_id="1"> <PDBx:label_alt_id xsi:nil="true" /> <PDBx:label_asym_id>L</PDBx:label_asym_id> <PDBx:label_comp_id>PRO</PDBx:label_comp_id> <PDBx:label_seq_id>8</PDBx:label_seq_id> <PDBx:pdbx_PDB_model_num>1</PDBx:pdbx_PDB_model_num> </PDBx:struct_mon_prot_cis> <PDBx:struct_mon_prot_cis pdbx_id="2"> <PDBx:label_alt_id xsi:nil="true" /> <PDBx:label_asym_id>L</PDBx:label_asym_id> <PDBx:label_comp_id>PRO</PDBx:label_comp_id> <PDBx:label_seq_id>77</PDBx:label_seq_id> <PDBx:pdbx_PDB_model_num>1</PDBx:pdbx_PDB_model_num> </PDBx:struct_mon_prot_cis> <PDBx:struct_mon_prot_cis pdbx_id="3"> <PDBx:label_alt_id xsi:nil="true" /> <PDBx:label_asym_id>L</PDBx:label_asym_id> <PDBx:label_comp_id>PRO</PDBx:label_comp_id> <PDBx:label_seq_id>95</PDBx:label_seq_id> <PDBx:pdbx_PDB_model_num>1</PDBx:pdbx_PDB_model_num> </PDBx:struct_mon_prot_cis> <PDBx:struct_mon_prot_cis pdbx_id="4"> <PDBx:label_alt_id xsi:nil="true" /> <PDBx:label_asym_id>L</PDBx:label_asym_id> <PDBx:label_comp_id>PRO</PDBx:label_comp_id> <PDBx:label_seq_id>141</PDBx:label_seq_id> <PDBx:pdbx_PDB_model_num>1</PDBx:pdbx_PDB_model_num> </PDBx:struct_mon_prot_cis> </PDBx:struct_mon_prot_cisCategory> 0 1 0 1 0 1 1 1 1 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 struct_mon_prot_cisCategory This property indicates that datablock has a category holder struct_mon_prot_cisCategory. struct_mon_prot_cisCategory This property indicates that struct_mon_prot_cisCategory. has a category struct_mon_prot_cis. struct_mon_prot_cisItem Abstract datatype property for struct_mon_prot_cis items. reference_to_struct_mon_prot_cis cross-reference to struct_mon_prot_cis. referenced_by_struct_mon_prot_cis cross-reference from struct_mon_prot_cis. struct_mon_prot_cis.auth_asym_id A component of the identifier for the monomer. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. struct_mon_prot_cis.auth_comp_id A component of the identifier for the monomer. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. struct_mon_prot_cis.auth_seq_id A component of the identifier for the monomer. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. struct_mon_prot_cis.label_alt_id A component of the identifier for the monomer. This data item is a pointer to attribute id in category atom_sites_alt in the ATOM_SITES_ALT category. struct_mon_prot_cis.label_asym_id A component of the identifier for the monomer. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. struct_mon_prot_cis.label_comp_id A component of the identifier for the monomer. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. struct_mon_prot_cis.label_seq_id A component of the identifier for the monomer. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. struct_mon_prot_cis.pdbx_PDB_ins_code Pointer to attribute pdbx_PDB_ins_code in category atom_site struct_mon_prot_cis.pdbx_PDB_ins_code_2 Pointer to attribute pdbx_PDB_ins_code in category atom_site struct_mon_prot_cis.pdbx_PDB_model_num Pointer to attribute pdbx_PDB_model_num in category atom_site struct_mon_prot_cis.pdbx_auth_asym_id_2 Pointer to attribute auth_asym_id in category atom_site. struct_mon_prot_cis.pdbx_auth_comp_id_2 Pointer to attribute auth_comp_id in category atom_site. struct_mon_prot_cis.pdbx_auth_ins_code PDB Insertion code struct_mon_prot_cis.pdbx_auth_ins_code_2 PDB Insertion code struct_mon_prot_cis.pdbx_auth_seq_id_2 Pointer to attribute auth_seq_id in category atom_site struct_mon_prot_cis.pdbx_label_asym_id_2 Pointer to attribute label_asym_id in category atom_site. struct_mon_prot_cis.pdbx_label_comp_id_2 Pointer to attribute label_comp_id in category atom_site. struct_mon_prot_cis.pdbx_label_seq_id_2 Pointer to attribute label_seq_id in category atom_site struct_mon_prot_cis.pdbx_omega_angle omega torsion angle struct_mon_prot_cis.pdbx_id ordinal index 0 struct_ncs_dom Data items in the STRUCT_NCS_DOM category record information about the domains in an ensemble of domains related by one or more noncrystallographic symmetry operators. A domain need not correspond to a complete polypeptide chain; it can be composed of one or more segments in a single chain, or by segments from more than one chain. Example 1 - based on laboratory records for the collagen-like peptide, HYP-. <PDBx:struct_ncs_domCategory> <PDBx:struct_ncs_dom id="d1" pdbx_ens_id="1"> <PDBx:details>Chains A, B, and C</PDBx:details> </PDBx:struct_ncs_dom> <PDBx:struct_ncs_dom id="d2" pdbx_ens_id="1"> <PDBx:details>Chains D, E, and F</PDBx:details> </PDBx:struct_ncs_dom> </PDBx:struct_ncs_domCategory> 0 1 1 1 struct_ncs_domCategory This property indicates that datablock has a category holder struct_ncs_domCategory. struct_ncs_domCategory This property indicates that struct_ncs_domCategory. has a category struct_ncs_dom. struct_ncs_domItem Abstract datatype property for struct_ncs_dom items. reference_to_struct_ncs_dom cross-reference to struct_ncs_dom. referenced_by_struct_ncs_dom cross-reference from struct_ncs_dom. struct_ncs_dom.details A description of special aspects of the structural elements that comprise a domain in an ensemble of domains related by noncrystallographic symmetry. The loop between residues 18 and 23 in this domain interacts with a symmetry-related molecule, and thus deviates significantly from the noncrystallographic threefold. struct_ncs_dom.id The value of attribute id in category struct_ncs_dom must uniquely identify a record in the STRUCT_NCS_DOM list. Note that this item need not be a number; it can be any unique identifier. struct_ncs_dom.pdbx_ens_id This is a unique identifier for a collection NCS related domains. This references item '_struct_ncs_ens.id'. 0 struct_ncs_dom_lim Data items in the STRUCT_NCS_DOM_LIM category identify the start and end points of polypeptide chain segments that form all or part of a domain in an ensemble of domains related by noncrystallographic symmetry. Example 1 - based on laboratory records for the collagen-like peptide, HYP-. <PDBx:struct_ncs_dom_limCategory> <PDBx:struct_ncs_dom_lim dom_id="d1" pdbx_component_id="1" pdbx_ens_id="1"> <PDBx:beg_label_alt_id xsi:nil="true" /> <PDBx:beg_label_asym_id>A</PDBx:beg_label_asym_id> <PDBx:beg_label_comp_id>PRO</PDBx:beg_label_comp_id> <PDBx:beg_label_seq_id>1</PDBx:beg_label_seq_id> <PDBx:end_label_alt_id xsi:nil="true" /> <PDBx:end_label_asym_id>A</PDBx:end_label_asym_id> <PDBx:end_label_comp_id>GLY</PDBx:end_label_comp_id> <PDBx:end_label_seq_id>29</PDBx:end_label_seq_id> </PDBx:struct_ncs_dom_lim> <PDBx:struct_ncs_dom_lim dom_id="d1" pdbx_component_id="2" pdbx_ens_id="1"> <PDBx:beg_label_alt_id xsi:nil="true" /> <PDBx:beg_label_asym_id>B</PDBx:beg_label_asym_id> <PDBx:beg_label_comp_id>PRO</PDBx:beg_label_comp_id> <PDBx:beg_label_seq_id>31</PDBx:beg_label_seq_id> <PDBx:end_label_alt_id xsi:nil="true" /> <PDBx:end_label_asym_id>B</PDBx:end_label_asym_id> <PDBx:end_label_comp_id>GLY</PDBx:end_label_comp_id> <PDBx:end_label_seq_id>59</PDBx:end_label_seq_id> </PDBx:struct_ncs_dom_lim> <PDBx:struct_ncs_dom_lim dom_id="d1" pdbx_component_id="3" pdbx_ens_id="1"> <PDBx:beg_label_alt_id xsi:nil="true" /> <PDBx:beg_label_asym_id>C</PDBx:beg_label_asym_id> <PDBx:beg_label_comp_id>PRO</PDBx:beg_label_comp_id> <PDBx:beg_label_seq_id>61</PDBx:beg_label_seq_id> <PDBx:end_label_alt_id xsi:nil="true" /> <PDBx:end_label_asym_id>B</PDBx:end_label_asym_id> <PDBx:end_label_comp_id>GLY</PDBx:end_label_comp_id> <PDBx:end_label_seq_id>89</PDBx:end_label_seq_id> </PDBx:struct_ncs_dom_lim> <PDBx:struct_ncs_dom_lim dom_id="d2" pdbx_component_id="1" pdbx_ens_id="1"> <PDBx:beg_label_alt_id xsi:nil="true" /> <PDBx:beg_label_asym_id>D</PDBx:beg_label_asym_id> <PDBx:beg_label_comp_id>PRO</PDBx:beg_label_comp_id> <PDBx:beg_label_seq_id>91</PDBx:beg_label_seq_id> <PDBx:end_label_alt_id xsi:nil="true" /> <PDBx:end_label_asym_id>D</PDBx:end_label_asym_id> <PDBx:end_label_comp_id>GLY</PDBx:end_label_comp_id> <PDBx:end_label_seq_id>119</PDBx:end_label_seq_id> </PDBx:struct_ncs_dom_lim> <PDBx:struct_ncs_dom_lim dom_id="d2" pdbx_component_id="2" pdbx_ens_id="1"> <PDBx:beg_label_alt_id xsi:nil="true" /> <PDBx:beg_label_asym_id>E</PDBx:beg_label_asym_id> <PDBx:beg_label_comp_id>PRO</PDBx:beg_label_comp_id> <PDBx:beg_label_seq_id>121</PDBx:beg_label_seq_id> <PDBx:end_label_alt_id xsi:nil="true" /> <PDBx:end_label_asym_id>E</PDBx:end_label_asym_id> <PDBx:end_label_comp_id>GLY</PDBx:end_label_comp_id> <PDBx:end_label_seq_id>149</PDBx:end_label_seq_id> </PDBx:struct_ncs_dom_lim> <PDBx:struct_ncs_dom_lim dom_id="d2" pdbx_component_id="3" pdbx_ens_id="1"> <PDBx:beg_label_alt_id xsi:nil="true" /> <PDBx:beg_label_asym_id>F</PDBx:beg_label_asym_id> <PDBx:beg_label_comp_id>PRO</PDBx:beg_label_comp_id> <PDBx:beg_label_seq_id>151</PDBx:beg_label_seq_id> <PDBx:end_label_alt_id xsi:nil="true" /> <PDBx:end_label_asym_id>F</PDBx:end_label_asym_id> <PDBx:end_label_comp_id>GLY</PDBx:end_label_comp_id> <PDBx:end_label_seq_id>179</PDBx:end_label_seq_id> </PDBx:struct_ncs_dom_lim> </PDBx:struct_ncs_dom_limCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 struct_ncs_dom_limCategory This property indicates that datablock has a category holder struct_ncs_dom_limCategory. struct_ncs_dom_limCategory This property indicates that struct_ncs_dom_limCategory. has a category struct_ncs_dom_lim. struct_ncs_dom_limItem Abstract datatype property for struct_ncs_dom_lim items. reference_to_struct_ncs_dom_lim cross-reference to struct_ncs_dom_lim. referenced_by_struct_ncs_dom_lim cross-reference from struct_ncs_dom_lim. struct_ncs_dom_lim.beg_auth_asym_id A component of the identifier for the monomer at which this segment of the domain begins. struct_ncs_dom_lim.beg_auth_comp_id A component of the identifier for the monomer at which this segment of the domain begins. struct_ncs_dom_lim.beg_auth_seq_id A component of the identifier for the monomer at which this segment of the domain begins. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. struct_ncs_dom_lim.beg_label_alt_id A component of the identifier for the monomer at which this segment of the domain begins. struct_ncs_dom_lim.beg_label_asym_id A component of the identifier for the monomer at which this segment of the domain begins. This data item is a pointer to attribute id in category struct_asym in the STRUCT_ASYM category. struct_ncs_dom_lim.beg_label_comp_id A component of the identifier for the monomer at which this segment of the domain begins. struct_ncs_dom_lim.beg_label_seq_id A component of the identifier for the monomer at which this segment of the domain begins. struct_ncs_dom_lim.end_auth_asym_id A component of the identifier for the monomer at which this segment of the domain ends. struct_ncs_dom_lim.end_auth_comp_id A component of the identifier for the monomer at which this segment of the domain ends. struct_ncs_dom_lim.end_auth_seq_id A component of the identifier for the monomer at which this segment of the domain ends. struct_ncs_dom_lim.end_label_alt_id A component of the identifier for the monomer at which this segment of the domain ends. struct_ncs_dom_lim.end_label_asym_id A component of the identifier for the monomer at which this segment of the domain ends. This data item is a pointer to attribute id in category struct_asym in the STRUCT_ASYM category. struct_ncs_dom_lim.end_label_comp_id A component of the identifier for the monomer at which this segment of the domain ends. struct_ncs_dom_lim.end_label_seq_id A component of the identifier for the monomer at which this segment of the domain ends. struct_ncs_dom_lim.pdbx_refine_code record the refinement code number (from CCP4.) struct_ncs_dom_lim.selection_details A text description of the selection of residues that correspond to this domain. struct_ncs_dom_lim.dom_id This data item is a pointer to attribute id in category struct_ncs_dom in the STRUCT_NCS_DOM category. struct_ncs_dom_lim.pdbx_component_id Record number of the NCS domain limit assignment. struct_ncs_dom_lim.pdbx_ens_id This is a unique identifier for a collection NCS related domains. This references item '_struct_ncs_dom.pdbx_ens_id'. 0 struct_ncs_ens Data items in the STRUCT_NCS_ENS category record information about ensembles of domains related by noncrystallographic symmetry. The point group of the ensemble when taken as a whole may be specified, as well as any special aspects of the ensemble that require description. Example 1 - based on laboratory records for the collagen-like peptide, HYP-. <PDBx:struct_ncs_ensCategory> <PDBx:struct_ncs_ens id="en1"> <PDBx:details> The ensemble represents the pseudo-twofold symmetry between domains d1 and d2.</PDBx:details> </PDBx:struct_ncs_ens> </PDBx:struct_ncs_ensCategory> 0 1 0 1 1 struct_ncs_ensCategory This property indicates that datablock has a category holder struct_ncs_ensCategory. struct_ncs_ensCategory This property indicates that struct_ncs_ensCategory. has a category struct_ncs_ens. struct_ncs_ensItem Abstract datatype property for struct_ncs_ens items. reference_to_struct_ncs_ens cross-reference to struct_ncs_ens. referenced_by_struct_ncs_ens cross-reference from struct_ncs_ens. struct_ncs_ens.details A description of special aspects of the ensemble. The ensemble has a slight translation between domains 1 and 4, but overall it can accurately be described as point group 222 struct_ncs_ens.point_group The point group of the ensemble of structural elements related by one or more noncrystallographic symmetry operations. The relationships need not be precise; this data item is intended to give a rough description of the noncrystallographic symmetry relationships. 3 422 non-proper struct_ncs_ens.id The value of attribute id in category struct_ncs_ens must uniquely identify a record in the STRUCT_NCS_ENS list. Note that this item need not be a number; it can be any unique identifier. 0 struct_ncs_ens_gen Data items in the STRUCT_NCS_ENS_GEN category list domains related by a noncrystallographic symmetry operation and identify the operator. Example 1 - based on laboratory records for the collagen-like peptide, HYP-. <PDBx:struct_ncs_ens_genCategory> <PDBx:struct_ncs_ens_gen dom_id_1="d1" dom_id_2="d2" ens_id="en1" oper_id="1"></PDBx:struct_ncs_ens_gen> </PDBx:struct_ncs_ens_genCategory> 1 1 1 1 struct_ncs_ens_genCategory This property indicates that datablock has a category holder struct_ncs_ens_genCategory. struct_ncs_ens_genCategory This property indicates that struct_ncs_ens_genCategory. has a category struct_ncs_ens_gen. struct_ncs_ens_genItem Abstract datatype property for struct_ncs_ens_gen items. reference_to_struct_ncs_ens_gen cross-reference to struct_ncs_ens_gen. referenced_by_struct_ncs_ens_gen cross-reference from struct_ncs_ens_gen. struct_ncs_ens_gen.dom_id_1 The identifier for the domain that will remain unchanged by the transformation operator. This data item is a pointer to attribute id in category struct_ncs_dom in the STRUCT_NCS_DOM category. struct_ncs_ens_gen.dom_id_2 The identifier for the domain that will be transformed by application of the transformation operator. This data item is a pointer to attribute id in category struct_ncs_dom in the STRUCT_NCS_DOM category. struct_ncs_ens_gen.ens_id This data item is a pointer to attribute id in category struct_ncs_ens in the STRUCT_NCS_ENS category. struct_ncs_ens_gen.oper_id This data item is a pointer to attribute id in category struct_ncs_oper in the STRUCT_NCS_OPER category. 0 struct_ncs_oper Data items in the STRUCT_NCS_OPER category describe the noncrystallographic symmetry operations. Each operator is specified as a matrix and a subsequent translation vector. Operators need not represent proper rotations. Example 1 - based on laboratory records for the protein NS1. <PDBx:struct_ncs_operCategory> <PDBx:struct_ncs_oper id="1"> <PDBx:code>given</PDBx:code> <PDBx:details> Matrix and translation vector for pseudo-twofold operation.</PDBx:details> <PDBx:matrix11>0.247</PDBx:matrix11> <PDBx:matrix12>0.935</PDBx:matrix12> <PDBx:matrix13>0.256</PDBx:matrix13> <PDBx:matrix21>0.929</PDBx:matrix21> <PDBx:matrix22>0.153</PDBx:matrix22> <PDBx:matrix23>0.337</PDBx:matrix23> <PDBx:matrix31>0.276</PDBx:matrix31> <PDBx:matrix32>0.321</PDBx:matrix32> <PDBx:matrix33>-0.906</PDBx:matrix33> <PDBx:vector1>-8.253</PDBx:vector1> <PDBx:vector2>-11.743</PDBx:vector2> <PDBx:vector3>-1.782</PDBx:vector3> </PDBx:struct_ncs_oper> </PDBx:struct_ncs_operCategory> 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 struct_ncs_operCategory This property indicates that datablock has a category holder struct_ncs_operCategory. struct_ncs_operCategory This property indicates that struct_ncs_operCategory. has a category struct_ncs_oper. struct_ncs_operItem Abstract datatype property for struct_ncs_oper items. reference_to_struct_ncs_oper cross-reference to struct_ncs_oper. referenced_by_struct_ncs_oper cross-reference from struct_ncs_oper. given generate A code to indicate whether this operator describes a relationship between coordinates all of which are given in the data block (in which case the value of code is 'given'), or whether the operator is used to generate new coordinates from those that are given in the data block (in which case the value of code is 'generate'). struct_ncs_oper.details A description of special aspects of the noncrystallographic symmetry operator. The operation is given as a precise threefold rotation, despite the fact the best rms fit between domain 1 and domain 2 yields a rotation of 119.7 degrees and a translation of 0.13 angstroms. struct_ncs_oper.matrix11 The [1][1] element of the 3x3 matrix component of a noncrystallographic symmetry operation. struct_ncs_oper.matrix12 The [1][2] element of the 3x3 matrix component of a noncrystallographic symmetry operation. struct_ncs_oper.matrix13 The [1][3] element of the 3x3 matrix component of a noncrystallographic symmetry operation. struct_ncs_oper.matrix21 The [2][1] element of the 3x3 matrix component of a noncrystallographic symmetry operation. struct_ncs_oper.matrix22 The [2][2] element of the 3x3 matrix component of a noncrystallographic symmetry operation. struct_ncs_oper.matrix23 The [2][3] element of the 3x3 matrix component of a noncrystallographic symmetry operation. struct_ncs_oper.matrix31 The [3][1] element of the 3x3 matrix component of a noncrystallographic symmetry operation. struct_ncs_oper.matrix32 The [3][2] element of the 3x3 matrix component of a noncrystallographic symmetry operation. struct_ncs_oper.matrix33 The [3][3] element of the 3x3 matrix component of a noncrystallographic symmetry operation. struct_ncs_oper.vector1 The [1] element of the three-element vector component of a noncrystallographic symmetry operation. struct_ncs_oper.vector2 The [2] element of the three-element vector component of a noncrystallographic symmetry operation. struct_ncs_oper.vector3 The [3] element of the three-element vector component of a noncrystallographic symmetry operation. struct_ncs_oper.id The value of attribute id in category struct_ncs_oper must uniquely identify a record in the STRUCT_NCS_OPER list. Note that for PDB attribute id in category struct_ncs_oper must be a number. 0 struct_ref Data items in the STRUCT_REF category allow the author of a data block to relate the entities or biological units described in the data block to information archived in external databases. For references to the sequence of a polymer, the value of the data item attribute seq_align in category struct_ref is used to indicate whether the correspondence between the sequence of the entity or biological unit in the data block and the sequence in the referenced database entry is 'complete' or 'partial'. If this value is 'partial', the region (or regions) of the alignment may be delimited using data items in the STRUCT_REF_SEQ category. Similarly, the value of attribute seq_dif in category struct_ref is used to indicate whether the two sequences contain point differences. If the value is 'yes', the differences may be identified and annotated using data items in the STRUCT_REF_SEQ_DIF category. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:struct_refCategory> <PDBx:struct_ref id="1"> <PDBx:biol_id xsi:nil="true" /> <PDBx:db_code>12345</PDBx:db_code> <PDBx:db_name>Genbank</PDBx:db_name> <PDBx:details xsi:nil="true" /> <PDBx:entity_id>1</PDBx:entity_id> <PDBx:seq_align>entire</PDBx:seq_align> <PDBx:seq_dif>yes</PDBx:seq_dif> </PDBx:struct_ref> <PDBx:struct_ref id="2"> <PDBx:biol_id>2</PDBx:biol_id> <PDBx:db_code>1ABC</PDBx:db_code> <PDBx:db_name>PDB</PDBx:db_name> <PDBx:details> The structure of the closely related compound, isobutyryl-pepstatin (pepstatin A) in complex with rhizopuspepsin</PDBx:details> <PDBx:entity_id xsi:nil="true" /> <PDBx:seq_align xsi:nil="true" /> <PDBx:seq_dif xsi:nil="true" /> </PDBx:struct_ref> </PDBx:struct_refCategory> 0 1 1 1 1 1 0 1 1 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 struct_refCategory This property indicates that datablock has a category holder struct_refCategory. struct_refCategory This property indicates that struct_refCategory. has a category struct_ref. struct_refItem Abstract datatype property for struct_ref items. reference_to_struct_ref cross-reference to struct_ref. referenced_by_struct_ref cross-reference from struct_ref. struct_ref.biol_id This data item is a pointer to attribute id in category struct_biol in the STRUCT_BIOL category. struct_ref.db_code The code for this entity or biological unit or for a closely related entity or biological unit in the named database. 1ABC ABCDEF struct_ref.db_name The name of the database containing reference information about this entity or biological unit. PDB CSD Genbank struct_ref.details A description of special aspects of the relationship between the entity or biological unit described in the data block and that in the referenced database entry. struct_ref.entity_id This data item is a pointer to attribute id in category entity in the ENTITY category. struct_ref.pdbx_align_begin Beginning index in the chemical sequence from the reference database. 1 2 struct_ref.pdbx_align_end Ending index in the chemical sequence from the reference database. 105 245 struct_ref.pdbx_db_accession Accession code assigned by the reference database. P07617 struct_ref.pdbx_db_isoform Database code assigned by the reference database for a sequence isoform. An isoform sequence is an alternative protein sequence that can be generated from the same gene by a single or by a combination of biological events such as: alternative promoter usage, alternative splicing, alternative initiation and ribosomal frameshifting. P29994-6 struct_ref.pdbx_seq_one_letter_code Database chemical sequence expressed as string of one-letter amino acid codes. A for alanine or adenine B for ambiguous asparagine/aspartic-acid R for arginine N for asparagine D for aspartic-acid C for cysteine or cystine or cytosine Q for glutamine E for glutamic-acid Z for ambiguous glutamine/glutamic acid G for glycine or guanine H for histidine I for isoleucine L for leucine K for lysine M for methionine F for phenylalanine P for proline S for serine T for threonine or thymine W for tryptophan Y for tyrosine V for valine U for uracil O for water X for other complete partial A flag to indicate the scope of the alignment between the sequence of the entity or biological unit described in the data block and that in the referenced database entry. 'entire' indicates that alignment spans the entire length of both sequences (although point differences may occur and can be annotated using the data items in the STRUCT_REF_SEQ_DIF category). 'partial' indicates a partial alignment. The region (or regions) of the alignment may be delimited using data items in the STRUCT_REF_SEQ category. This data item may also take the value '.', indicating that the reference is not to a sequence. no n yes y A flag to indicate the presence ('yes') or absence ('no') of point differences between the sequence of the entity or biological unit described in the data block and that in the referenced database entry. This data item may also take the value '.', indicating that the reference is not to a sequence. struct_ref.id The value of attribute id in category struct_ref must uniquely identify a record in the STRUCT_REF list. Note that this item need not be a number; it can be any unique identifier. 0 struct_ref_seq Data items in the STRUCT_REF_SEQ category provide a mechanism for indicating and annotating a region (or regions) of alignment between the sequence of an entity or biological unit described in the data block and the sequence in the referenced database entry. Example 1 - based on the sequence alignment of CHER from M. xantus (36 to 288) and CHER from S. typhimurium (18 to 276). <PDBx:struct_ref_seqCategory> <PDBx:struct_ref_seq align_id="alg1"> <PDBx:db_align_beg>18</PDBx:db_align_beg> <PDBx:db_align_end>276</PDBx:db_align_end> <PDBx:details> The alignment contains 3 gaps larger than 2 residues</PDBx:details> <PDBx:ref_id>seqdb1</PDBx:ref_id> <PDBx:seq_align_beg>36</PDBx:seq_align_beg> <PDBx:seq_align_end>288</PDBx:seq_align_end> </PDBx:struct_ref_seq> </PDBx:struct_ref_seqCategory> 1 1 1 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 1 1 1 1 struct_ref_seqCategory This property indicates that datablock has a category holder struct_ref_seqCategory. struct_ref_seqCategory This property indicates that struct_ref_seqCategory. has a category struct_ref_seq. struct_ref_seqItem Abstract datatype property for struct_ref_seq items. reference_to_struct_ref_seq cross-reference to struct_ref_seq. referenced_by_struct_ref_seq cross-reference from struct_ref_seq. struct_ref_seq.db_align_beg The sequence position in the referenced database entry at which the alignment begins. struct_ref_seq.db_align_end The sequence position in the referenced database entry at which the alignment ends. struct_ref_seq.details A description of special aspects of the sequence alignment. struct_ref_seq.pdbx_PDB_id_code The PDB code of the structure. 1BBP struct_ref_seq.pdbx_auth_seq_align_beg Initial position in the PDB sequence segment. 1 2 struct_ref_seq.pdbx_auth_seq_align_end Ending position in the PDB sequence segment 1 2 struct_ref_seq.pdbx_db_accession Accession code of the reference database. P07617 struct_ref_seq.pdbx_db_align_beg_ins_code Initial insertion code of the sequence segment of the reference database. 1 2 struct_ref_seq.pdbx_db_align_end_ins_code Ending insertion code of the sequence segment of the reference database. 1 2 struct_ref_seq.pdbx_seq_align_beg_ins_code Initial insertion code of the PDB sequence segment. 1 2 struct_ref_seq.pdbx_seq_align_end_ins_code Ending insertion code of the sequence segment 1 2 struct_ref_seq.pdbx_strand_id The PDB strand/chain ID . A B struct_ref_seq.ref_id This data item is a pointer to attribute id in category struct_ref in the STRUCT_REF category. struct_ref_seq.seq_align_beg The sequence position in the entity or biological unit described in the data block at which the alignment begins. This data item is a pointer to attribute num in category entity_poly_seq in the ENTITY_POLY_SEQ category. struct_ref_seq.seq_align_end The sequence position in the entity or biological unit described in the data block at which the alignment ends. This data item is a pointer to attribute num in category entity_poly_seq in the ENTITY_POLY_SEQ category. struct_ref_seq.align_id The value of attribute align_id in category struct_ref_seq must uniquely identify a record in the STRUCT_REF_SEQ list. Note that this item need not be a number; it can be any unique identifier. 0 struct_ref_seq_dif Data items in the STRUCT_REF_SEQ_DIF category provide a mechanism for indicating and annotating point differences between the sequence of the entity or biological unit described in the data block and the sequence of the referenced database entry. Example 1 - based on laboratory records for CAP-DNA complex. <PDBx:struct_ref_seq_difCategory> <PDBx:struct_ref_seq_dif pdbx_ordinal="1"> <PDBx:align_id>algn2</PDBx:align_id> <PDBx:db_mon_id>GLU</PDBx:db_mon_id> <PDBx:details> A point mutation was introduced in the CAP at position 181 substituting PHE for GLU.</PDBx:details> <PDBx:mon_id>PHE</PDBx:mon_id> <PDBx:seq_num>181</PDBx:seq_num> </PDBx:struct_ref_seq_dif> </PDBx:struct_ref_seq_difCategory> 1 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 struct_ref_seq_difCategory This property indicates that datablock has a category holder struct_ref_seq_difCategory. struct_ref_seq_difCategory This property indicates that struct_ref_seq_difCategory. has a category struct_ref_seq_dif. struct_ref_seq_difItem Abstract datatype property for struct_ref_seq_dif items. reference_to_struct_ref_seq_dif cross-reference to struct_ref_seq_dif. referenced_by_struct_ref_seq_dif cross-reference from struct_ref_seq_dif. struct_ref_seq_dif.align_id This data item is a pointer to attribute align_id in category struct_ref_seq in the STRUCT_REF_SEQ category. struct_ref_seq_dif.db_mon_id The monomer type found at this position in the referenced database entry. This data item is a pointer to attribute id in category chem_comp in the CHEM_COMP category. struct_ref_seq_dif.details A description of special aspects of the point differences between the sequence of the entity or biological unit described in the data block and that in the referenced database entry. struct_ref_seq_dif.mon_id The monomer type found at this position in the sequence of the entity or biological unit described in this data block. This data item is a pointer to attribute id in category chem_comp in the CHEM_COMP category. struct_ref_seq_dif.pdbx_auth_seq_num The PDB sequence residue number. 1 2 struct_ref_seq_dif.pdbx_pdb_id_code The PDB ID code. 1BBP struct_ref_seq_dif.pdbx_pdb_ins_code Insertion code in PDB sequence 1 2 struct_ref_seq_dif.pdbx_pdb_strand_id PDB strand/chain id. A B struct_ref_seq_dif.pdbx_seq_db_accession_code Sequence database accession number. P07617 struct_ref_seq_dif.pdbx_seq_db_name Sequence database name. SWS struct_ref_seq_dif.pdbx_seq_db_seq_num Sequence database sequence number. 142 struct_ref_seq_dif.seq_num This data item is a pointer to attribute num in category entity_poly_seq in the ENTITY_POLY_SEQ category. struct_ref_seq_dif.pdbx_ordinal A synthetic integer primary key for this category. 0 struct_sheet Data items in the STRUCT_SHEET category record details about the beta-sheets. Example 1 - simple beta-barrel. N O N O N O N O N O N O 10--11--12--13--14--15--16--17--18--19--20 strand_a N O N O N O N O N O / \ / \ / \ / \ / \ N O N O N O N O N O N O 30--31--32--33--34--35--36--37--38--39--40 strand_b N O N O N O N O N O / \ / \ / \ / \ / \ N O N O N O N O N O N O 50--51--52--53--54--55--56--57--58--59--60 strand_c N O N O N O N O N O / \ / \ / \ / \ / \ N O N O N O N O N O N O 70--71--72--73--74--75--76--77--78--79--80 strand_d N O N O N O N O N O / \ / \ / \ / \ / \ N O N O N O N O N O N O 90--91--92--93--94--95--96--97--98--99-100 strand_e N O N O N O N O N O / \ / \ / \ / \ / \ N O N O N O N O N O N O 110-111-112-113-114-115-116-117-118-119-120 strand_f N O N O N O N O N O / \ / \ / \ / \ / \ N O N O N O N O N O N O 130-131-132-133-134-135-136-137-138-139-140 strand_g N O N O N O N O N O / \ / \ / \ / \ / \ N O N O N O N O N O N O 150-151-152-153-154-155-156-157-158-159-160 strand_h N O N O N O N O N O / \ / \ / \ / \ / \ <PDBx:struct_sheetCategory> <PDBx:struct_sheet id="sheet_1"> <PDBx:details xsi:nil="true" /> <PDBx:number_strands>8</PDBx:number_strands> <PDBx:type>beta-barrel</PDBx:type> </PDBx:struct_sheet> </PDBx:struct_sheetCategory> Example 2 - five stranded mixed-sense sheet with one two-piece strand. N O N O N O N O -10--11--12--13--14--15--16--17--18-> strand_a N O N O N O N O N O | | | | | | | | | | O N O N O N O N O N <-119-118-117-116-115-114-113-112-111-110- strand_b O N O N O N O N O N \ / \ / \ / \ / \ O N O N O N O N O N O N <-41--40--39--38--37--36--35--34--33--32--31--30- strand_c O N O N O N O N O N O N | | | | | | | | | | | | N O N O N O N O N O N O strand_d1 -50--51--52-> -90--91--92--93--95--95--96--97-> strand_d2 N O N O N O N O N O | | | | | | | | | | | | O N O N O N O N O N O N <-80--79--78--77--76--75--74--73--72--71--70- strand_e O N O N O N O N O N <PDBx:struct_sheetCategory> <PDBx:struct_sheet id="sheet_2"> <PDBx:details>strand_d is in two pieces</PDBx:details> <PDBx:number_strands>5</PDBx:number_strands> <PDBx:type>five stranded, mixed-sense</PDBx:type> </PDBx:struct_sheet> </PDBx:struct_sheetCategory> 0 1 0 1 0 1 1 struct_sheetCategory This property indicates that datablock has a category holder struct_sheetCategory. struct_sheetCategory This property indicates that struct_sheetCategory. has a category struct_sheet. struct_sheetItem Abstract datatype property for struct_sheet items. reference_to_struct_sheet cross-reference to struct_sheet. referenced_by_struct_sheet cross-reference from struct_sheet. struct_sheet.details A description of special aspects of the beta-sheet. struct_sheet.number_strands The number of strands in the sheet. If a given range of residues bulges out from the strands, it is still counted as one strand. If a strand is composed of two different regions of polypeptide, it is still counted as one strand, as long as the proper hydrogen- bonding connections are made to adjacent strands. struct_sheet.type A simple descriptor for the type of the sheet. jelly-roll Rossmann fold beta barrel struct_sheet.id The value of attribute id in category struct_sheet must uniquely identify a record in the STRUCT_SHEET list. Note that this item need not be a number; it can be any unique identifier. 0 struct_sheet_hbond Data items in the STRUCT_SHEET_HBOND category record details about the hydrogen bonding between residue ranges in a beta- sheet. It is necessary to treat hydrogen bonding independently of the designation of ranges, because the hydrogen bonding may begin in different places for the interactions of a given strand with the one preceding it and the one following it in the sheet. Example 1 - simple beta-barrel. <PDBx:struct_sheet_hbondCategory> <PDBx:struct_sheet_hbond range_id_1="strand_a" range_id_2="strand_b" sheet_id="sheet_1"> <PDBx:range_1_beg_label_atom_id>N</PDBx:range_1_beg_label_atom_id> <PDBx:range_1_beg_label_seq_id>11</PDBx:range_1_beg_label_seq_id> <PDBx:range_1_end_label_atom_id>O</PDBx:range_1_end_label_atom_id> <PDBx:range_1_end_label_seq_id>19</PDBx:range_1_end_label_seq_id> <PDBx:range_2_beg_label_atom_id>O</PDBx:range_2_beg_label_atom_id> <PDBx:range_2_beg_label_seq_id>30</PDBx:range_2_beg_label_seq_id> <PDBx:range_2_end_label_atom_id>N</PDBx:range_2_end_label_atom_id> <PDBx:range_2_end_label_seq_id>40</PDBx:range_2_end_label_seq_id> </PDBx:struct_sheet_hbond> <PDBx:struct_sheet_hbond range_id_1="strand_b" range_id_2="strand_c" sheet_id="sheet_1"> <PDBx:range_1_beg_label_atom_id>N</PDBx:range_1_beg_label_atom_id> <PDBx:range_1_beg_label_seq_id>31</PDBx:range_1_beg_label_seq_id> <PDBx:range_1_end_label_atom_id>O</PDBx:range_1_end_label_atom_id> <PDBx:range_1_end_label_seq_id>39</PDBx:range_1_end_label_seq_id> <PDBx:range_2_beg_label_atom_id>O</PDBx:range_2_beg_label_atom_id> <PDBx:range_2_beg_label_seq_id>50</PDBx:range_2_beg_label_seq_id> <PDBx:range_2_end_label_atom_id>N</PDBx:range_2_end_label_atom_id> <PDBx:range_2_end_label_seq_id>60</PDBx:range_2_end_label_seq_id> </PDBx:struct_sheet_hbond> <PDBx:struct_sheet_hbond range_id_1="strand_c" range_id_2="strand_d" sheet_id="sheet_1"> <PDBx:range_1_beg_label_atom_id>N</PDBx:range_1_beg_label_atom_id> <PDBx:range_1_beg_label_seq_id>51</PDBx:range_1_beg_label_seq_id> <PDBx:range_1_end_label_atom_id>O</PDBx:range_1_end_label_atom_id> <PDBx:range_1_end_label_seq_id>59</PDBx:range_1_end_label_seq_id> <PDBx:range_2_beg_label_atom_id>O</PDBx:range_2_beg_label_atom_id> <PDBx:range_2_beg_label_seq_id>70</PDBx:range_2_beg_label_seq_id> <PDBx:range_2_end_label_atom_id>N</PDBx:range_2_end_label_atom_id> <PDBx:range_2_end_label_seq_id>80</PDBx:range_2_end_label_seq_id> </PDBx:struct_sheet_hbond> <PDBx:struct_sheet_hbond range_id_1="strand_d" range_id_2="strand_e" sheet_id="sheet_1"> <PDBx:range_1_beg_label_atom_id>N</PDBx:range_1_beg_label_atom_id> <PDBx:range_1_beg_label_seq_id>71</PDBx:range_1_beg_label_seq_id> <PDBx:range_1_end_label_atom_id>O</PDBx:range_1_end_label_atom_id> <PDBx:range_1_end_label_seq_id>89</PDBx:range_1_end_label_seq_id> <PDBx:range_2_beg_label_atom_id>O</PDBx:range_2_beg_label_atom_id> <PDBx:range_2_beg_label_seq_id>90</PDBx:range_2_beg_label_seq_id> <PDBx:range_2_end_label_atom_id>N</PDBx:range_2_end_label_atom_id> <PDBx:range_2_end_label_seq_id>100</PDBx:range_2_end_label_seq_id> </PDBx:struct_sheet_hbond> <PDBx:struct_sheet_hbond range_id_1="strand_e" range_id_2="strand_f" sheet_id="sheet_1"> <PDBx:range_1_beg_label_atom_id>N</PDBx:range_1_beg_label_atom_id> <PDBx:range_1_beg_label_seq_id>91</PDBx:range_1_beg_label_seq_id> <PDBx:range_1_end_label_atom_id>O</PDBx:range_1_end_label_atom_id> <PDBx:range_1_end_label_seq_id>99</PDBx:range_1_end_label_seq_id> <PDBx:range_2_beg_label_atom_id>O</PDBx:range_2_beg_label_atom_id> <PDBx:range_2_beg_label_seq_id>110</PDBx:range_2_beg_label_seq_id> <PDBx:range_2_end_label_atom_id>N</PDBx:range_2_end_label_atom_id> <PDBx:range_2_end_label_seq_id>120</PDBx:range_2_end_label_seq_id> </PDBx:struct_sheet_hbond> <PDBx:struct_sheet_hbond range_id_1="strand_f" range_id_2="strand_g" sheet_id="sheet_1"> <PDBx:range_1_beg_label_atom_id>N</PDBx:range_1_beg_label_atom_id> <PDBx:range_1_beg_label_seq_id>111</PDBx:range_1_beg_label_seq_id> <PDBx:range_1_end_label_atom_id>O</PDBx:range_1_end_label_atom_id> <PDBx:range_1_end_label_seq_id>119</PDBx:range_1_end_label_seq_id> <PDBx:range_2_beg_label_atom_id>O</PDBx:range_2_beg_label_atom_id> <PDBx:range_2_beg_label_seq_id>130</PDBx:range_2_beg_label_seq_id> <PDBx:range_2_end_label_atom_id>N</PDBx:range_2_end_label_atom_id> <PDBx:range_2_end_label_seq_id>140</PDBx:range_2_end_label_seq_id> </PDBx:struct_sheet_hbond> <PDBx:struct_sheet_hbond range_id_1="strand_g" range_id_2="strand_h" sheet_id="sheet_1"> <PDBx:range_1_beg_label_atom_id>N</PDBx:range_1_beg_label_atom_id> <PDBx:range_1_beg_label_seq_id>131</PDBx:range_1_beg_label_seq_id> <PDBx:range_1_end_label_atom_id>O</PDBx:range_1_end_label_atom_id> <PDBx:range_1_end_label_seq_id>139</PDBx:range_1_end_label_seq_id> <PDBx:range_2_beg_label_atom_id>O</PDBx:range_2_beg_label_atom_id> <PDBx:range_2_beg_label_seq_id>150</PDBx:range_2_beg_label_seq_id> <PDBx:range_2_end_label_atom_id>N</PDBx:range_2_end_label_atom_id> <PDBx:range_2_end_label_seq_id>160</PDBx:range_2_end_label_seq_id> </PDBx:struct_sheet_hbond> <PDBx:struct_sheet_hbond range_id_1="strand_h" range_id_2="strand_a" sheet_id="sheet_1"> <PDBx:range_1_beg_label_atom_id>N</PDBx:range_1_beg_label_atom_id> <PDBx:range_1_beg_label_seq_id>151</PDBx:range_1_beg_label_seq_id> <PDBx:range_1_end_label_atom_id>O</PDBx:range_1_end_label_atom_id> <PDBx:range_1_end_label_seq_id>159</PDBx:range_1_end_label_seq_id> <PDBx:range_2_beg_label_atom_id>O</PDBx:range_2_beg_label_atom_id> <PDBx:range_2_beg_label_seq_id>10</PDBx:range_2_beg_label_seq_id> <PDBx:range_2_end_label_atom_id>N</PDBx:range_2_end_label_atom_id> <PDBx:range_2_end_label_seq_id>180</PDBx:range_2_end_label_seq_id> </PDBx:struct_sheet_hbond> </PDBx:struct_sheet_hbondCategory> Example 2 - five stranded mixed-sense sheet with one two-piece strand. <PDBx:struct_sheet_hbondCategory> <PDBx:struct_sheet_hbond range_id_1="strand_a" range_id_2="strand_b" sheet_id="sheet_2"> <PDBx:range_1_beg_label_atom_id>N</PDBx:range_1_beg_label_atom_id> <PDBx:range_1_beg_label_seq_id>20</PDBx:range_1_beg_label_seq_id> <PDBx:range_1_end_label_atom_id>O</PDBx:range_1_end_label_atom_id> <PDBx:range_1_end_label_seq_id>18</PDBx:range_1_end_label_seq_id> <PDBx:range_2_beg_label_atom_id>O</PDBx:range_2_beg_label_atom_id> <PDBx:range_2_beg_label_seq_id>119</PDBx:range_2_beg_label_seq_id> <PDBx:range_2_end_label_atom_id>N</PDBx:range_2_end_label_atom_id> <PDBx:range_2_end_label_seq_id>111</PDBx:range_2_end_label_seq_id> </PDBx:struct_sheet_hbond> <PDBx:struct_sheet_hbond range_id_1="strand_b" range_id_2="strand_c" sheet_id="sheet_2"> <PDBx:range_1_beg_label_atom_id>N</PDBx:range_1_beg_label_atom_id> <PDBx:range_1_beg_label_seq_id>110</PDBx:range_1_beg_label_seq_id> <PDBx:range_1_end_label_atom_id>N</PDBx:range_1_end_label_atom_id> <PDBx:range_1_end_label_seq_id>118</PDBx:range_1_end_label_seq_id> <PDBx:range_2_beg_label_atom_id>O</PDBx:range_2_beg_label_atom_id> <PDBx:range_2_beg_label_seq_id>33</PDBx:range_2_beg_label_seq_id> <PDBx:range_2_end_label_atom_id>O</PDBx:range_2_end_label_atom_id> <PDBx:range_2_end_label_seq_id>41</PDBx:range_2_end_label_seq_id> </PDBx:struct_sheet_hbond> <PDBx:struct_sheet_hbond range_id_1="strand_c" range_id_2="strand_d1" sheet_id="sheet_2"> <PDBx:range_1_beg_label_atom_id>N</PDBx:range_1_beg_label_atom_id> <PDBx:range_1_beg_label_seq_id>38</PDBx:range_1_beg_label_seq_id> <PDBx:range_1_end_label_atom_id>O</PDBx:range_1_end_label_atom_id> <PDBx:range_1_end_label_seq_id>40</PDBx:range_1_end_label_seq_id> <PDBx:range_2_beg_label_atom_id>O</PDBx:range_2_beg_label_atom_id> <PDBx:range_2_beg_label_seq_id>52</PDBx:range_2_beg_label_seq_id> <PDBx:range_2_end_label_atom_id>N</PDBx:range_2_end_label_atom_id> <PDBx:range_2_end_label_seq_id>50</PDBx:range_2_end_label_seq_id> </PDBx:struct_sheet_hbond> <PDBx:struct_sheet_hbond range_id_1="strand_c" range_id_2="strand_d2" sheet_id="sheet_2"> <PDBx:range_1_beg_label_atom_id>N</PDBx:range_1_beg_label_atom_id> <PDBx:range_1_beg_label_seq_id>30</PDBx:range_1_beg_label_seq_id> <PDBx:range_1_end_label_atom_id>O</PDBx:range_1_end_label_atom_id> <PDBx:range_1_end_label_seq_id>36</PDBx:range_1_end_label_seq_id> <PDBx:range_2_beg_label_atom_id>O</PDBx:range_2_beg_label_atom_id> <PDBx:range_2_beg_label_seq_id>96</PDBx:range_2_beg_label_seq_id> <PDBx:range_2_end_label_atom_id>N</PDBx:range_2_end_label_atom_id> <PDBx:range_2_end_label_seq_id>90</PDBx:range_2_end_label_seq_id> </PDBx:struct_sheet_hbond> <PDBx:struct_sheet_hbond range_id_1="strand_d1" range_id_2="strand_e" sheet_id="sheet_2"> <PDBx:range_1_beg_label_atom_id>N</PDBx:range_1_beg_label_atom_id> <PDBx:range_1_beg_label_seq_id>51</PDBx:range_1_beg_label_seq_id> <PDBx:range_1_end_label_atom_id>O</PDBx:range_1_end_label_atom_id> <PDBx:range_1_end_label_seq_id>51</PDBx:range_1_end_label_seq_id> <PDBx:range_2_beg_label_atom_id>O</PDBx:range_2_beg_label_atom_id> <PDBx:range_2_beg_label_seq_id>80</PDBx:range_2_beg_label_seq_id> <PDBx:range_2_end_label_atom_id>N</PDBx:range_2_end_label_atom_id> <PDBx:range_2_end_label_seq_id>80</PDBx:range_2_end_label_seq_id> </PDBx:struct_sheet_hbond> <PDBx:struct_sheet_hbond range_id_1="strand_d2" range_id_2="strand_e" sheet_id="sheet_2"> <PDBx:range_1_beg_label_atom_id>N</PDBx:range_1_beg_label_atom_id> <PDBx:range_1_beg_label_seq_id>91</PDBx:range_1_beg_label_seq_id> <PDBx:range_1_end_label_atom_id>O</PDBx:range_1_end_label_atom_id> <PDBx:range_1_end_label_seq_id>97</PDBx:range_1_end_label_seq_id> <PDBx:range_2_beg_label_atom_id>O</PDBx:range_2_beg_label_atom_id> <PDBx:range_2_beg_label_seq_id>76</PDBx:range_2_beg_label_seq_id> <PDBx:range_2_end_label_atom_id>N</PDBx:range_2_end_label_atom_id> <PDBx:range_2_end_label_seq_id>70</PDBx:range_2_end_label_seq_id> </PDBx:struct_sheet_hbond> </PDBx:struct_sheet_hbondCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 1 0 1 0 1 1 1 1 1 0 1 0 1 1 1 1 1 0 1 0 1 1 1 1 1 1 1 1 struct_sheet_hbondCategory This property indicates that datablock has a category holder struct_sheet_hbondCategory. struct_sheet_hbondCategory This property indicates that struct_sheet_hbondCategory. has a category struct_sheet_hbond. struct_sheet_hbondItem Abstract datatype property for struct_sheet_hbond items. reference_to_struct_sheet_hbond cross-reference to struct_sheet_hbond. referenced_by_struct_sheet_hbond cross-reference from struct_sheet_hbond. struct_sheet_hbond.pdbx_range_1_beg_PDB_ins_code Pointer to attribute pdbx_PDB_ins_code in category atom_site. struct_sheet_hbond.pdbx_range_1_beg_auth_asym_id Pointer to attribute auth_asym_id in category atom_site. struct_sheet_hbond.pdbx_range_1_beg_auth_comp_id Pointer to attribute auth_comp_id in category atom_site struct_sheet_hbond.pdbx_range_1_beg_label_asym_id Pointer to attribute label_asym_id in category atom_site. struct_sheet_hbond.pdbx_range_1_beg_label_comp_id Pointer to attribute label_comp_id in category atom_site struct_sheet_hbond.pdbx_range_1_end_PDB_ins_code Pointer to attribute pdbx_PDB_ins_code in category atom_site. struct_sheet_hbond.pdbx_range_1_end_auth_asym_id Pointer to attribute auth_comp_id in category atom_site. struct_sheet_hbond.pdbx_range_1_end_auth_comp_id Pointer to attribute auth_comp_id in category atom_site. struct_sheet_hbond.pdbx_range_1_end_label_asym_id Pointer to attribute label_asym_id in category atom_site. struct_sheet_hbond.pdbx_range_1_end_label_comp_id Pointer to attribute label_comp_id in category atom_site. struct_sheet_hbond.pdbx_range_2_beg_PDB_ins_code Pointer to attribute pdbx_PDB_ins_code in category atom_site. struct_sheet_hbond.pdbx_range_2_beg_label_asym_id Pointer to attribute label_asym_id in category atom_site. struct_sheet_hbond.pdbx_range_2_beg_label_comp_id Pointer to attribute label_comp_id in category atom_site. struct_sheet_hbond.pdbx_range_2_end_label_asym_id Pointer to attribute label_asym_id in category atom_site. struct_sheet_hbond.pdbx_range_2_end_label_comp_id Pointer to attribute label_comp_id in category atom_site. struct_sheet_hbond.pdbx_range_2_end_label_ins_code Place holder for PDB insertion code. struct_sheet_hbond.range_1_beg_auth_atom_id A component of the identifier for the residue for the first partner of the first hydrogen bond between two residue ranges in a sheet. This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. struct_sheet_hbond.range_1_beg_auth_seq_id A component of the identifier for the residue for the first partner of the first hydrogen bond between two residue ranges in a sheet. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. struct_sheet_hbond.range_1_beg_label_atom_id A component of the identifier for the residue for the first partner of the first hydrogen bond between two residue ranges in a sheet. This data item is a pointer to attribute label_atom_id in category atom_site in the ATOM_SITE category. struct_sheet_hbond.range_1_beg_label_seq_id A component of the identifier for the residue for the first partner of the first hydrogen bond between two residue ranges in a sheet. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. struct_sheet_hbond.range_1_end_auth_atom_id A component of the identifier for the residue for the first partner of the last hydrogen bond between two residue ranges in a sheet. This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. struct_sheet_hbond.range_1_end_auth_seq_id A component of the identifier for the residue for the first partner of the last hydrogen bond between two residue ranges in a sheet. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. struct_sheet_hbond.range_1_end_label_atom_id A component of the identifier for the residue for the first partner of the last hydrogen bond between two residue ranges in a sheet. This data item is a pointer to attribute label_atom_id in category atom_site in the ATOM_SITE category. struct_sheet_hbond.range_1_end_label_seq_id A component of the identifier for the residue for the first partner of the last hydrogen bond between two residue ranges in a sheet. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. struct_sheet_hbond.range_2_beg_auth_atom_id A component of the identifier for the residue for the second partner of the first hydrogen bond between two residue ranges in a sheet. This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. struct_sheet_hbond.range_2_beg_auth_seq_id A component of the identifier for the residue for the second partner of the first hydrogen bond between two residue ranges in a sheet. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. struct_sheet_hbond.range_2_beg_label_atom_id A component of the identifier for the residue for the second partner of the first hydrogen bond between two residue ranges in a sheet. This data item is a pointer to attribute label_atom_id in category atom_site in the ATOM_SITE category. struct_sheet_hbond.range_2_beg_label_seq_id A component of the identifier for the residue for the second partner of the first hydrogen bond between two residue ranges in a sheet. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. struct_sheet_hbond.range_2_end_auth_atom_id A component of the identifier for the residue for the second partner of the last hydrogen bond between two residue ranges in a sheet. This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. struct_sheet_hbond.range_2_end_auth_seq_id A component of the identifier for the residue for the second partner of the last hydrogen bond between two residue ranges in a sheet. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. struct_sheet_hbond.range_2_end_label_atom_id A component of the identifier for the residue for the second partner of the last hydrogen bond between two residue ranges in a sheet. This data item is a pointer to attribute label_atom_id in category atom_site in the ATOM_SITE category. struct_sheet_hbond.range_2_end_label_seq_id A component of the identifier for the residue for the second partner of the last hydrogen bond between two residue ranges in a sheet. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. struct_sheet_hbond.range_id_1 This data item is a pointer to attribute id in category struct_sheet_range in the STRUCT_SHEET_RANGE category. struct_sheet_hbond.range_id_2 This data item is a pointer to attribute id in category struct_sheet_range in the STRUCT_SHEET_RANGE category. struct_sheet_hbond.sheet_id This data item is a pointer to attribute id in category struct_sheet in the STRUCT_SHEET category. 0 struct_sheet_order Data items in the STRUCT_SHEET_ORDER category record details about the order of the residue ranges that form a beta-sheet. All order links are pairwise and the specified pairs are assumed to be adjacent to one another in the sheet. These data items are an alternative to the STRUCT_SHEET_TOPOLOGY data items and they allow all manner of sheets to be described. Example 1 - simple beta-barrel. <PDBx:struct_sheet_orderCategory> <PDBx:struct_sheet_order range_id_1="strand_a" range_id_2="strand_b" sheet_id="sheet_1"> <PDBx:offset>+1</PDBx:offset> <PDBx:sense>parallel</PDBx:sense> </PDBx:struct_sheet_order> <PDBx:struct_sheet_order range_id_1="strand_b" range_id_2="strand_c" sheet_id="sheet_1"> <PDBx:offset>+1</PDBx:offset> <PDBx:sense>parallel</PDBx:sense> </PDBx:struct_sheet_order> <PDBx:struct_sheet_order range_id_1="strand_c" range_id_2="strand_d" sheet_id="sheet_1"> <PDBx:offset>+1</PDBx:offset> <PDBx:sense>parallel</PDBx:sense> </PDBx:struct_sheet_order> <PDBx:struct_sheet_order range_id_1="strand_d" range_id_2="strand_e" sheet_id="sheet_1"> <PDBx:offset>+1</PDBx:offset> <PDBx:sense>parallel</PDBx:sense> </PDBx:struct_sheet_order> <PDBx:struct_sheet_order range_id_1="strand_e" range_id_2="strand_f" sheet_id="sheet_1"> <PDBx:offset>+1</PDBx:offset> <PDBx:sense>parallel</PDBx:sense> </PDBx:struct_sheet_order> <PDBx:struct_sheet_order range_id_1="strand_f" range_id_2="strand_g" sheet_id="sheet_1"> <PDBx:offset>+1</PDBx:offset> <PDBx:sense>parallel</PDBx:sense> </PDBx:struct_sheet_order> <PDBx:struct_sheet_order range_id_1="strand_g" range_id_2="strand_h" sheet_id="sheet_1"> <PDBx:offset>+1</PDBx:offset> <PDBx:sense>parallel</PDBx:sense> </PDBx:struct_sheet_order> <PDBx:struct_sheet_order range_id_1="strand_h" range_id_2="strand_a" sheet_id="sheet_1"> <PDBx:offset>+1</PDBx:offset> <PDBx:sense>parallel</PDBx:sense> </PDBx:struct_sheet_order> </PDBx:struct_sheet_orderCategory> Example 2 - five stranded mixed-sense sheet with one two-piece strand. <PDBx:struct_sheet_orderCategory> <PDBx:struct_sheet_order range_id_1="strand_a" range_id_2="strand_b" sheet_id="sheet_2"> <PDBx:offset>+1</PDBx:offset> <PDBx:sense>anti-parallel</PDBx:sense> </PDBx:struct_sheet_order> <PDBx:struct_sheet_order range_id_1="strand_b" range_id_2="strand_c" sheet_id="sheet_2"> <PDBx:offset>+1</PDBx:offset> <PDBx:sense>parallel</PDBx:sense> </PDBx:struct_sheet_order> <PDBx:struct_sheet_order range_id_1="strand_c" range_id_2="strand_d1" sheet_id="sheet_2"> <PDBx:offset>+1</PDBx:offset> <PDBx:sense>anti-parallel</PDBx:sense> </PDBx:struct_sheet_order> <PDBx:struct_sheet_order range_id_1="strand_c" range_id_2="strand_d2" sheet_id="sheet_2"> <PDBx:offset>+1</PDBx:offset> <PDBx:sense>anti-parallel</PDBx:sense> </PDBx:struct_sheet_order> <PDBx:struct_sheet_order range_id_1="strand_d1" range_id_2="strand_e" sheet_id="sheet_2"> <PDBx:offset>+1</PDBx:offset> <PDBx:sense>anti-parallel</PDBx:sense> </PDBx:struct_sheet_order> <PDBx:struct_sheet_order range_id_1="strand_d2" range_id_2="strand_e" sheet_id="sheet_2"> <PDBx:offset>+1</PDBx:offset> <PDBx:sense>anti-parallel</PDBx:sense> </PDBx:struct_sheet_order> </PDBx:struct_sheet_orderCategory> 0 1 0 1 1 1 1 struct_sheet_orderCategory This property indicates that datablock has a category holder struct_sheet_orderCategory. struct_sheet_orderCategory This property indicates that struct_sheet_orderCategory. has a category struct_sheet_order. struct_sheet_orderItem Abstract datatype property for struct_sheet_order items. reference_to_struct_sheet_order cross-reference to struct_sheet_order. referenced_by_struct_sheet_order cross-reference from struct_sheet_order. struct_sheet_order.offset Designates the relative position in the sheet, plus or minus, of the second residue range to the first. parallel anti-parallel A flag to indicate whether the two designated residue ranges are parallel or antiparallel to one another. struct_sheet_order.range_id_1 This data item is a pointer to attribute id in category struct_sheet_range in the STRUCT_SHEET_RANGE category. struct_sheet_order.range_id_2 This data item is a pointer to attribute id in category struct_sheet_range in the STRUCT_SHEET_RANGE category. struct_sheet_order.sheet_id This data item is a pointer to attribute id in category struct_sheet in the STRUCT_SHEET category. 0 struct_sheet_range Data items in the STRUCT_SHEET_RANGE category record details about the residue ranges that form a beta-sheet. Residues are included in a range if they made beta-sheet-type hydrogen-bonding interactions with at least one adjacent strand and if there are at least two residues in the range. Example 1 - simple beta-barrel. <PDBx:struct_sheet_rangeCategory> <PDBx:struct_sheet_range id="strand_a" sheet_id="sheet_1"> <PDBx:beg_label_asym_id>A</PDBx:beg_label_asym_id> <PDBx:beg_label_comp_id>ala</PDBx:beg_label_comp_id> <PDBx:beg_label_seq_id>20</PDBx:beg_label_seq_id> <PDBx:end_label_asym_id>A</PDBx:end_label_asym_id> <PDBx:end_label_comp_id>ala</PDBx:end_label_comp_id> <PDBx:end_label_seq_id>30</PDBx:end_label_seq_id> <PDBx:symmetry>1_555</PDBx:symmetry> </PDBx:struct_sheet_range> <PDBx:struct_sheet_range id="strand_b" sheet_id="sheet_1"> <PDBx:beg_label_asym_id>A</PDBx:beg_label_asym_id> <PDBx:beg_label_comp_id>ala</PDBx:beg_label_comp_id> <PDBx:beg_label_seq_id>40</PDBx:beg_label_seq_id> <PDBx:end_label_asym_id>A</PDBx:end_label_asym_id> <PDBx:end_label_comp_id>ala</PDBx:end_label_comp_id> <PDBx:end_label_seq_id>50</PDBx:end_label_seq_id> <PDBx:symmetry>1_555</PDBx:symmetry> </PDBx:struct_sheet_range> <PDBx:struct_sheet_range id="strand_c" sheet_id="sheet_1"> <PDBx:beg_label_asym_id>A</PDBx:beg_label_asym_id> <PDBx:beg_label_comp_id>ala</PDBx:beg_label_comp_id> <PDBx:beg_label_seq_id>60</PDBx:beg_label_seq_id> <PDBx:end_label_asym_id>A</PDBx:end_label_asym_id> <PDBx:end_label_comp_id>ala</PDBx:end_label_comp_id> <PDBx:end_label_seq_id>70</PDBx:end_label_seq_id> <PDBx:symmetry>1_555</PDBx:symmetry> </PDBx:struct_sheet_range> <PDBx:struct_sheet_range id="strand_d" sheet_id="sheet_1"> <PDBx:beg_label_asym_id>A</PDBx:beg_label_asym_id> <PDBx:beg_label_comp_id>ala</PDBx:beg_label_comp_id> <PDBx:beg_label_seq_id>80</PDBx:beg_label_seq_id> <PDBx:end_label_asym_id>A</PDBx:end_label_asym_id> <PDBx:end_label_comp_id>ala</PDBx:end_label_comp_id> <PDBx:end_label_seq_id>90</PDBx:end_label_seq_id> <PDBx:symmetry>1_555</PDBx:symmetry> </PDBx:struct_sheet_range> <PDBx:struct_sheet_range id="strand_e" sheet_id="sheet_1"> <PDBx:beg_label_asym_id>A</PDBx:beg_label_asym_id> <PDBx:beg_label_comp_id>ala</PDBx:beg_label_comp_id> <PDBx:beg_label_seq_id>100</PDBx:beg_label_seq_id> <PDBx:end_label_asym_id>A</PDBx:end_label_asym_id> <PDBx:end_label_comp_id>ala</PDBx:end_label_comp_id> <PDBx:end_label_seq_id>110</PDBx:end_label_seq_id> <PDBx:symmetry>1_555</PDBx:symmetry> </PDBx:struct_sheet_range> <PDBx:struct_sheet_range id="strand_f" sheet_id="sheet_1"> <PDBx:beg_label_asym_id>A</PDBx:beg_label_asym_id> <PDBx:beg_label_comp_id>ala</PDBx:beg_label_comp_id> <PDBx:beg_label_seq_id>120</PDBx:beg_label_seq_id> <PDBx:end_label_asym_id>A</PDBx:end_label_asym_id> <PDBx:end_label_comp_id>ala</PDBx:end_label_comp_id> <PDBx:end_label_seq_id>130</PDBx:end_label_seq_id> <PDBx:symmetry>1_555</PDBx:symmetry> </PDBx:struct_sheet_range> <PDBx:struct_sheet_range id="strand_g" sheet_id="sheet_1"> <PDBx:beg_label_asym_id>A</PDBx:beg_label_asym_id> <PDBx:beg_label_comp_id>ala</PDBx:beg_label_comp_id> <PDBx:beg_label_seq_id>140</PDBx:beg_label_seq_id> <PDBx:end_label_asym_id>A</PDBx:end_label_asym_id> <PDBx:end_label_comp_id>ala</PDBx:end_label_comp_id> <PDBx:end_label_seq_id>150</PDBx:end_label_seq_id> <PDBx:symmetry>1_555</PDBx:symmetry> </PDBx:struct_sheet_range> <PDBx:struct_sheet_range id="strand_h" sheet_id="sheet_1"> <PDBx:beg_label_asym_id>A</PDBx:beg_label_asym_id> <PDBx:beg_label_comp_id>ala</PDBx:beg_label_comp_id> <PDBx:beg_label_seq_id>160</PDBx:beg_label_seq_id> <PDBx:end_label_asym_id>A</PDBx:end_label_asym_id> <PDBx:end_label_comp_id>ala</PDBx:end_label_comp_id> <PDBx:end_label_seq_id>170</PDBx:end_label_seq_id> <PDBx:symmetry>1_555</PDBx:symmetry> </PDBx:struct_sheet_range> </PDBx:struct_sheet_rangeCategory> Example 2 - five stranded mixed-sense sheet with one two-piece strand. <PDBx:struct_sheet_rangeCategory> <PDBx:struct_sheet_range id="strand_a" sheet_id="sheet_2"> <PDBx:beg_label_asym_id>A</PDBx:beg_label_asym_id> <PDBx:beg_label_comp_id>ala</PDBx:beg_label_comp_id> <PDBx:beg_label_seq_id>10</PDBx:beg_label_seq_id> <PDBx:end_label_asym_id>A</PDBx:end_label_asym_id> <PDBx:end_label_comp_id>ala</PDBx:end_label_comp_id> <PDBx:end_label_seq_id>18</PDBx:end_label_seq_id> <PDBx:symmetry>1_555</PDBx:symmetry> </PDBx:struct_sheet_range> <PDBx:struct_sheet_range id="strand_b" sheet_id="sheet_2"> <PDBx:beg_label_asym_id>A</PDBx:beg_label_asym_id> <PDBx:beg_label_comp_id>ala</PDBx:beg_label_comp_id> <PDBx:beg_label_seq_id>110</PDBx:beg_label_seq_id> <PDBx:end_label_asym_id>A</PDBx:end_label_asym_id> <PDBx:end_label_comp_id>ala</PDBx:end_label_comp_id> <PDBx:end_label_seq_id>119</PDBx:end_label_seq_id> <PDBx:symmetry>1_555</PDBx:symmetry> </PDBx:struct_sheet_range> <PDBx:struct_sheet_range id="strand_c" sheet_id="sheet_2"> <PDBx:beg_label_asym_id>A</PDBx:beg_label_asym_id> <PDBx:beg_label_comp_id>ala</PDBx:beg_label_comp_id> <PDBx:beg_label_seq_id>30</PDBx:beg_label_seq_id> <PDBx:end_label_asym_id>A</PDBx:end_label_asym_id> <PDBx:end_label_comp_id>ala</PDBx:end_label_comp_id> <PDBx:end_label_seq_id>41</PDBx:end_label_seq_id> <PDBx:symmetry>1_555</PDBx:symmetry> </PDBx:struct_sheet_range> <PDBx:struct_sheet_range id="strand_d1" sheet_id="sheet_2"> <PDBx:beg_label_asym_id>A</PDBx:beg_label_asym_id> <PDBx:beg_label_comp_id>ala</PDBx:beg_label_comp_id> <PDBx:beg_label_seq_id>50</PDBx:beg_label_seq_id> <PDBx:end_label_asym_id>A</PDBx:end_label_asym_id> <PDBx:end_label_comp_id>ala</PDBx:end_label_comp_id> <PDBx:end_label_seq_id>52</PDBx:end_label_seq_id> <PDBx:symmetry>1_555</PDBx:symmetry> </PDBx:struct_sheet_range> <PDBx:struct_sheet_range id="strand_d2" sheet_id="sheet_2"> <PDBx:beg_label_asym_id>A</PDBx:beg_label_asym_id> <PDBx:beg_label_comp_id>ala</PDBx:beg_label_comp_id> <PDBx:beg_label_seq_id>90</PDBx:beg_label_seq_id> <PDBx:end_label_asym_id>A</PDBx:end_label_asym_id> <PDBx:end_label_comp_id>ala</PDBx:end_label_comp_id> <PDBx:end_label_seq_id>97</PDBx:end_label_seq_id> <PDBx:symmetry>1_555</PDBx:symmetry> </PDBx:struct_sheet_range> <PDBx:struct_sheet_range id="strand_e" sheet_id="sheet_2"> <PDBx:beg_label_asym_id>A</PDBx:beg_label_asym_id> <PDBx:beg_label_comp_id>ala</PDBx:beg_label_comp_id> <PDBx:beg_label_seq_id>70</PDBx:beg_label_seq_id> <PDBx:end_label_asym_id>A</PDBx:end_label_asym_id> <PDBx:end_label_comp_id>ala</PDBx:end_label_comp_id> <PDBx:end_label_seq_id>80</PDBx:end_label_seq_id> <PDBx:symmetry>1_555</PDBx:symmetry> </PDBx:struct_sheet_range> </PDBx:struct_sheet_rangeCategory> 0 1 0 1 0 1 1 1 1 1 1 1 0 1 0 1 0 1 1 1 1 1 1 1 0 1 0 1 0 1 1 1 struct_sheet_rangeCategory This property indicates that datablock has a category holder struct_sheet_rangeCategory. struct_sheet_rangeCategory This property indicates that struct_sheet_rangeCategory. has a category struct_sheet_range. struct_sheet_rangeItem Abstract datatype property for struct_sheet_range items. reference_to_struct_sheet_range cross-reference to struct_sheet_range. referenced_by_struct_sheet_range cross-reference from struct_sheet_range. struct_sheet_range.beg_auth_asym_id A component of the identifier for the residue at which the beta-sheet range begins. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. struct_sheet_range.beg_auth_comp_id A component of the identifier for the residue at which the beta-sheet range begins. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. struct_sheet_range.beg_auth_seq_id A component of the identifier for the residue at which the beta-sheet range begins. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. struct_sheet_range.beg_label_asym_id A component of the identifier for the residue at which the beta-sheet range begins. This data item is a pointer to attribute id in category struct_asym in the STRUCT_ASYM category. struct_sheet_range.beg_label_comp_id A component of the identifier for the residue at which the beta-sheet range begins. This data item is a pointer to attribute id in category chem_comp in the CHEM_COMP category. struct_sheet_range.beg_label_seq_id A component of the identifier for the residue at which the beta-sheet range begins. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. struct_sheet_range.end_auth_asym_id A component of the identifier for the residue at which the beta-sheet range ends. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. struct_sheet_range.end_auth_comp_id A component of the identifier for the residue at which the beta-sheet range ends. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. struct_sheet_range.end_auth_seq_id A component of the identifier for the residue at which the beta-sheet range ends. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. struct_sheet_range.end_label_asym_id A component of the identifier for the residue at which the beta-sheet range ends. This data item is a pointer to attribute id in category struct_asym in the STRUCT_ASYM category. struct_sheet_range.end_label_comp_id A component of the identifier for the residue at which the beta-sheet range ends. This data item is a pointer to attribute id in category chem_comp in the CHEM_COMP category. struct_sheet_range.end_label_seq_id A component of the identifier for the residue at which the beta-sheet range ends. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. struct_sheet_range.pdbx_beg_PDB_ins_code A component of the identifier for the residue at which the beta sheet range begins. Insertion code. struct_sheet_range.pdbx_end_PDB_ins_code A component of the identifier for the residue at which the beta sheet range ends. Insertion code. struct_sheet_range.symmetry Describes the symmetry operation that should be applied to the residues delimited by the start and end designators in order to generate the appropriate strand in this sheet. struct_sheet_range.id The value of attribute id in category struct_sheet_range must uniquely identify a range in a given sheet in the STRUCT_SHEET_RANGE list. Note that this item need not be a number; it can be any unique identifier. struct_sheet_range.sheet_id This data item is a pointer to attribute id in category struct_sheet in the STRUCT_SHEET category. 0 struct_sheet_topology Data items in the STRUCT_SHEET_TOPOLOGY category record details about the topology of the residue ranges that form a beta-sheet. All topology links are pairwise and the specified pairs are assumed to be successive in the amino-acid sequence. These data items are useful in describing various simple and complex folds, but they become inadequate when the strands in the sheet come from more than one chain. The STRUCT_SHEET_ORDER data items can be used to describe single- and multiple-chain-containing sheets. Example 1 - simple beta-barrel. <PDBx:struct_sheet_topologyCategory> <PDBx:struct_sheet_topology range_id_1="strand_a" range_id_2="strand_b" sheet_id="sheet_1"> <PDBx:offset>+1</PDBx:offset> <PDBx:sense>parallel</PDBx:sense> </PDBx:struct_sheet_topology> <PDBx:struct_sheet_topology range_id_1="strand_b" range_id_2="strand_c" sheet_id="sheet_1"> <PDBx:offset>+1</PDBx:offset> <PDBx:sense>parallel</PDBx:sense> </PDBx:struct_sheet_topology> <PDBx:struct_sheet_topology range_id_1="strand_c" range_id_2="strand_d" sheet_id="sheet_1"> <PDBx:offset>+1</PDBx:offset> <PDBx:sense>parallel</PDBx:sense> </PDBx:struct_sheet_topology> <PDBx:struct_sheet_topology range_id_1="strand_d" range_id_2="strand_e" sheet_id="sheet_1"> <PDBx:offset>+1</PDBx:offset> <PDBx:sense>parallel</PDBx:sense> </PDBx:struct_sheet_topology> <PDBx:struct_sheet_topology range_id_1="strand_e" range_id_2="strand_f" sheet_id="sheet_1"> <PDBx:offset>+1</PDBx:offset> <PDBx:sense>parallel</PDBx:sense> </PDBx:struct_sheet_topology> <PDBx:struct_sheet_topology range_id_1="strand_f" range_id_2="strand_g" sheet_id="sheet_1"> <PDBx:offset>+1</PDBx:offset> <PDBx:sense>parallel</PDBx:sense> </PDBx:struct_sheet_topology> <PDBx:struct_sheet_topology range_id_1="strand_g" range_id_2="strand_h" sheet_id="sheet_1"> <PDBx:offset>+1</PDBx:offset> <PDBx:sense>parallel</PDBx:sense> </PDBx:struct_sheet_topology> <PDBx:struct_sheet_topology range_id_1="strand_h" range_id_2="strand_a" sheet_id="sheet_1"> <PDBx:offset>+1</PDBx:offset> <PDBx:sense>parallel</PDBx:sense> </PDBx:struct_sheet_topology> </PDBx:struct_sheet_topologyCategory> Example 2 - five stranded mixed-sense sheet with one two-piece strand. <PDBx:struct_sheet_topologyCategory> <PDBx:struct_sheet_topology range_id_1="strand_a" range_id_2="strand_c" sheet_id="sheet_2"> <PDBx:offset>+2</PDBx:offset> <PDBx:sense>anti-parallel</PDBx:sense> </PDBx:struct_sheet_topology> <PDBx:struct_sheet_topology range_id_1="strand_c" range_id_2="strand_d1" sheet_id="sheet_2"> <PDBx:offset>+1</PDBx:offset> <PDBx:sense>anti-parallel</PDBx:sense> </PDBx:struct_sheet_topology> <PDBx:struct_sheet_topology range_id_1="strand_d1" range_id_2="strand_e" sheet_id="sheet_2"> <PDBx:offset>+1</PDBx:offset> <PDBx:sense>anti-parallel</PDBx:sense> </PDBx:struct_sheet_topology> <PDBx:struct_sheet_topology range_id_1="strand_e" range_id_2="strand_d2" sheet_id="sheet_2"> <PDBx:offset>-1</PDBx:offset> <PDBx:sense>anti-parallel</PDBx:sense> </PDBx:struct_sheet_topology> <PDBx:struct_sheet_topology range_id_1="strand_d2" range_id_2="strand_b" sheet_id="sheet_2"> <PDBx:offset>-2</PDBx:offset> <PDBx:sense>anti-parallel</PDBx:sense> </PDBx:struct_sheet_topology> </PDBx:struct_sheet_topologyCategory> 0 1 0 1 1 1 1 struct_sheet_topologyCategory This property indicates that datablock has a category holder struct_sheet_topologyCategory. struct_sheet_topologyCategory This property indicates that struct_sheet_topologyCategory. has a category struct_sheet_topology. struct_sheet_topologyItem Abstract datatype property for struct_sheet_topology items. reference_to_struct_sheet_topology cross-reference to struct_sheet_topology. referenced_by_struct_sheet_topology cross-reference from struct_sheet_topology. struct_sheet_topology.offset Designates the relative position in the sheet, plus or minus, of the second residue range to the first. parallel anti-parallel A flag to indicate whether the two designated residue ranges are parallel or antiparallel to one another. struct_sheet_topology.range_id_1 This data item is a pointer to attribute id in category struct_sheet_range in the STRUCT_SHEET_RANGE category. struct_sheet_topology.range_id_2 This data item is a pointer to attribute id in category struct_sheet_range in the STRUCT_SHEET_RANGE category. struct_sheet_topology.sheet_id This data item is a pointer to attribute id in category struct_sheet in the STRUCT_SHEET category. 0 struct_site Data items in the STRUCT_SITE category record details about portions of the structure that contribute to structurally relevant sites (e.g. active sites, substrate-binding subsites, metal-coordination sites). Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:struct_siteCategory> <PDBx:struct_site id="P2 site C"> <PDBx:details> residues with a contact &lt; 3.7 \&#37;A to an atom in the P2 moiety of the inhibitor in the conformation with _struct_asym.id = C</PDBx:details> </PDBx:struct_site> <PDBx:struct_site id="P2 site D"> <PDBx:details> residues with a contact &lt; 3.7 \&#37;A to an atom in the P1 moiety of the inhibitor in the conformation with _struct_asym.id = D)</PDBx:details> </PDBx:struct_site> </PDBx:struct_siteCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 struct_siteCategory This property indicates that datablock has a category holder struct_siteCategory. struct_siteCategory This property indicates that struct_siteCategory. has a category struct_site. struct_siteItem Abstract datatype property for struct_site items. reference_to_struct_site cross-reference to struct_site. referenced_by_struct_site cross-reference from struct_site. struct_site.details A description of special aspects of the site. struct_site.pdbx_auth_asym_id A component of the identifier for the ligand in the site. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. struct_site.pdbx_auth_comp_id A component of the identifier for the ligand in the site. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. struct_site.pdbx_auth_ins_code PDB insertion code for the ligand in the site. struct_site.pdbx_auth_seq_id A component of the identifier for the ligand in the site. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. struct_site.pdbx_evidence_code Source of evidence supporting the assignment of this site. SOFTWARE AUTHOR UNKNOWN struct_site.pdbx_num_residues Number of residues in the site. struct_site.id The value of attribute id in category struct_site must uniquely identify a record in the STRUCT_SITE list. Note that this item need not be a number; it can be any unique identifier. 0 struct_site_gen Data items in the STRUCT_SITE_GEN category record details about the generation of portions of the structure that contribute to structurally relevant sites. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:struct_site_genCategory> <PDBx:struct_site_gen id="1" site_id="1"> <PDBx:details xsi:nil="true" /> <PDBx:label_asym_id>A</PDBx:label_asym_id> <PDBx:label_comp_id>VAL</PDBx:label_comp_id> <PDBx:label_seq_id>32</PDBx:label_seq_id> <PDBx:symmetry>1_555</PDBx:symmetry> </PDBx:struct_site_gen> <PDBx:struct_site_gen id="2" site_id="1"> <PDBx:details xsi:nil="true" /> <PDBx:label_asym_id>A</PDBx:label_asym_id> <PDBx:label_comp_id>ILE</PDBx:label_comp_id> <PDBx:label_seq_id>47</PDBx:label_seq_id> <PDBx:symmetry>1_555</PDBx:symmetry> </PDBx:struct_site_gen> <PDBx:struct_site_gen id="3" site_id="1"> <PDBx:details xsi:nil="true" /> <PDBx:label_asym_id>A</PDBx:label_asym_id> <PDBx:label_comp_id>VAL</PDBx:label_comp_id> <PDBx:label_seq_id>82</PDBx:label_seq_id> <PDBx:symmetry>1_555</PDBx:symmetry> </PDBx:struct_site_gen> <PDBx:struct_site_gen id="4" site_id="1"> <PDBx:details xsi:nil="true" /> <PDBx:label_asym_id>A</PDBx:label_asym_id> <PDBx:label_comp_id>ILE</PDBx:label_comp_id> <PDBx:label_seq_id>84</PDBx:label_seq_id> <PDBx:symmetry>1_555</PDBx:symmetry> </PDBx:struct_site_gen> <PDBx:struct_site_gen id="5" site_id="2"> <PDBx:details xsi:nil="true" /> <PDBx:label_asym_id>B</PDBx:label_asym_id> <PDBx:label_comp_id>VAL</PDBx:label_comp_id> <PDBx:label_seq_id>232</PDBx:label_seq_id> <PDBx:symmetry>1_555</PDBx:symmetry> </PDBx:struct_site_gen> <PDBx:struct_site_gen id="6" site_id="2"> <PDBx:details xsi:nil="true" /> <PDBx:label_asym_id>B</PDBx:label_asym_id> <PDBx:label_comp_id>ILE</PDBx:label_comp_id> <PDBx:label_seq_id>247</PDBx:label_seq_id> <PDBx:symmetry>1_555</PDBx:symmetry> </PDBx:struct_site_gen> <PDBx:struct_site_gen id="7" site_id="2"> <PDBx:details xsi:nil="true" /> <PDBx:label_asym_id>B</PDBx:label_asym_id> <PDBx:label_comp_id>VAL</PDBx:label_comp_id> <PDBx:label_seq_id>282</PDBx:label_seq_id> <PDBx:symmetry>1_555</PDBx:symmetry> </PDBx:struct_site_gen> <PDBx:struct_site_gen id="8" site_id="2"> <PDBx:details xsi:nil="true" /> <PDBx:label_asym_id>B</PDBx:label_asym_id> <PDBx:label_comp_id>ILE</PDBx:label_comp_id> <PDBx:label_seq_id>284</PDBx:label_seq_id> <PDBx:symmetry>1_555</PDBx:symmetry> </PDBx:struct_site_gen> </PDBx:struct_site_genCategory> 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 1 1 struct_site_genCategory This property indicates that datablock has a category holder struct_site_genCategory. struct_site_genCategory This property indicates that struct_site_genCategory. has a category struct_site_gen. struct_site_genItem Abstract datatype property for struct_site_gen items. reference_to_struct_site_gen cross-reference to struct_site_gen. referenced_by_struct_site_gen cross-reference from struct_site_gen. struct_site_gen.auth_asym_id A component of the identifier for participants in the site. This data item is a pointer to attribute auth_asym_id in category atom_site in the ATOM_SITE category. struct_site_gen.auth_atom_id A component of the identifier for participants in the site. This data item is a pointer to attribute auth_atom_id in category atom_site in the ATOM_SITE category. struct_site_gen.auth_comp_id A component of the identifier for participants in the site. This data item is a pointer to attribute auth_comp_id in category atom_site in the ATOM_SITE category. struct_site_gen.auth_seq_id A component of the identifier for participants in the site. This data item is a pointer to attribute auth_seq_id in category atom_site in the ATOM_SITE category. struct_site_gen.details A description of special aspects of the symmetry generation of this portion of the structural site. The zinc atom lies on a special position; application of symmetry elements to generate the insulin hexamer will generate excess zinc atoms, which must be removed by hand. struct_site_gen.label_alt_id A component of the identifier for participants in the site. This data item is a pointer to attribute id in category atom_sites_alt in the ATOM_SITES_ALT category. struct_site_gen.label_asym_id A component of the identifier for participants in the site. This data item is a pointer to attribute label_asym_id in category atom_site in the ATOM_SITE category. struct_site_gen.label_atom_id A component of the identifier for participants in the site. This data item is a pointer to attribute atom_id in category chem_comp_atom in the CHEM_COMP_ATOM category. struct_site_gen.label_comp_id A component of the identifier for participants in the site. This data item is a pointer to attribute label_comp_id in category atom_site in the ATOM_SITE category. struct_site_gen.label_seq_id A component of the identifier for participants in the site. This data item is a pointer to attribute label_seq_id in category atom_site in the ATOM_SITE category. struct_site_gen.pdbx_auth_ins_code PDB insertion code. struct_site_gen.pdbx_num_res Number of residues in the site. struct_site_gen.symmetry Describes the symmetry operation that should be applied to the atom set specified by attribute label* in category struct_site_gen to generate a portion of the site. 4th symmetry operation applied 4 7th symm. posn.; +a on x; -b on y 7_645 struct_site_gen.id The value of attribute id in category struct_site_gen must uniquely identify a record in the STRUCT_SITE_GEN list. Note that this item need not be a number; it can be any unique identifier. struct_site_gen.site_id This data item is a pointer to attribute id in category struct_site in the STRUCT_SITE category. 0 struct_site_keywords Data items in the STRUCT_SITE_KEYWORDS category record keywords describing the site. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:struct_site_keywordsCategory> <PDBx:struct_site_keywords site_id="P2 site C" text="binding site"></PDBx:struct_site_keywords> <PDBx:struct_site_keywords site_id="P2 site C" text="binding pocket"></PDBx:struct_site_keywords> <PDBx:struct_site_keywords site_id="P2 site C" text="P2 site"></PDBx:struct_site_keywords> <PDBx:struct_site_keywords site_id="P2 site C" text="P2 pocket"></PDBx:struct_site_keywords> <PDBx:struct_site_keywords site_id="P2 site D" text="binding site"></PDBx:struct_site_keywords> <PDBx:struct_site_keywords site_id="P2 site D" text="binding pocket"></PDBx:struct_site_keywords> <PDBx:struct_site_keywords site_id="P2 site D" text="P2 site"></PDBx:struct_site_keywords> <PDBx:struct_site_keywords site_id="P2 site D" text="P2 pocket"></PDBx:struct_site_keywords> </PDBx:struct_site_keywordsCategory> 1 1 struct_site_keywordsCategory This property indicates that datablock has a category holder struct_site_keywordsCategory. struct_site_keywordsCategory This property indicates that struct_site_keywordsCategory. has a category struct_site_keywords. struct_site_keywordsItem Abstract datatype property for struct_site_keywords items. reference_to_struct_site_keywords cross-reference to struct_site_keywords. referenced_by_struct_site_keywords cross-reference from struct_site_keywords. struct_site_keywords.site_id This data item is a pointer to attribute id in category struct_site in the STRUCT_SITE category. struct_site_keywords.text Keywords describing this site. active site binding pocket Ca coordination 0 struct_site_view Data items in the STRUCT_SITE_VIEW category record details about how to draw and annotate an informative view of the site. Example 1 - based on NDB structure GDL001 by Coll, Aymami, Van Der Marel, Van Boom, Rich & Wang [Biochemistry (1989), 28, 310-320]. <PDBx:struct_site_viewCategory> <PDBx:struct_site_view id="1"> <PDBx:details> This view highlights the site of ATAT-Netropsin interaction.</PDBx:details> <PDBx:rot_matrix11>0.132</PDBx:rot_matrix11> <PDBx:rot_matrix12>0.922</PDBx:rot_matrix12> <PDBx:rot_matrix13>-0.363</PDBx:rot_matrix13> <PDBx:rot_matrix21>0.131</PDBx:rot_matrix21> <PDBx:rot_matrix22>-0.380</PDBx:rot_matrix22> <PDBx:rot_matrix23>-0.916</PDBx:rot_matrix23> <PDBx:rot_matrix31>-0.982</PDBx:rot_matrix31> <PDBx:rot_matrix32>0.073</PDBx:rot_matrix32> <PDBx:rot_matrix33>-0.172</PDBx:rot_matrix33> </PDBx:struct_site_view> </PDBx:struct_site_viewCategory> 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 1 struct_site_viewCategory This property indicates that datablock has a category holder struct_site_viewCategory. struct_site_viewCategory This property indicates that struct_site_viewCategory. has a category struct_site_view. struct_site_viewItem Abstract datatype property for struct_site_view items. reference_to_struct_site_view cross-reference to struct_site_view. referenced_by_struct_site_view cross-reference from struct_site_view. struct_site_view.details A description of special aspects of this view of the site. This data item can be used as a figure legend. The active site has been oriented with the specificity pocket on the right and the active site machinery on the left. struct_site_view.rot_matrix11 The [1][1] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_SITE_GEN category to an orientation useful for visualizing the site. The conventions used in the rotation are described in attribute details. in category struct_site_view |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z| struct_site_view.rot_matrix12 The [1][2] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_SITE_GEN category to an orientation useful for visualizing the site. The conventions used in the rotation are described in attribute details. in category struct_site_view |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z| struct_site_view.rot_matrix13 The [1][3] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_SITE_GEN category to an orientation useful for visualizing the site. The conventions used in the rotation are described in attribute details. in category struct_site_view |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z| struct_site_view.rot_matrix21 The [2][1] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_SITE_GEN category to an orientation useful for visualizing the site. The conventions used in the rotation are described in attribute details. in category struct_site_view |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z| struct_site_view.rot_matrix22 The [2][2] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_SITE_GEN category to an orientation useful for visualizing the site. The conventions used in the rotation are described in attribute details. in category struct_site_view |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z| struct_site_view.rot_matrix23 The [2][3] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_SITE_GEN category to an orientation useful for visualizing the site. The conventions used in the rotation are described in attribute details. in category struct_site_view |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z| struct_site_view.rot_matrix31 The [3][1] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_SITE_GEN category to an orientation useful for visualizing the site. The conventions used in the rotation are described in attribute details. in category struct_site_view |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z| struct_site_view.rot_matrix32 The [3][2] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_SITE_GEN category to an orientation useful for visualizing the site. The conventions used in the rotation are described in attribute details. in category struct_site_view |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z| struct_site_view.rot_matrix33 The [3][3] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_SITE_GEN category an orientation useful for visualizing the site. The conventions used in the rotation are described in attribute details. in category struct_site_view |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z| struct_site_view.site_id This data item is a pointer to attribute id in category struct_site in the STRUCT_SITE category. struct_site_view.id The value of attribute id in category struct_site_view must uniquely identify a record in the STRUCT_SITE_VIEW list. Note that this item need not be a number; it can be any unique identifier. Figure 1 unliganded enzyme view down enzyme active site 0 symmetry Data items in the SYMMETRY category record details about the space-group symmetry. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:symmetryCategory> <PDBx:symmetry entry_id="5HVP"> <PDBx:Int_Tables_number>18</PDBx:Int_Tables_number> <PDBx:cell_setting>orthorhombic</PDBx:cell_setting> <PDBx:space_group_name_H-M>P 21 21 2</PDBx:space_group_name_H-M> </PDBx:symmetry> </PDBx:symmetryCategory> 0 1 0 1 0 1 0 1 0 1 1 symmetryCategory This property indicates that datablock has a category holder symmetryCategory. symmetryCategory This property indicates that symmetryCategory. has a category symmetry. symmetryItem Abstract datatype property for symmetry items. reference_to_symmetry cross-reference to symmetry. referenced_by_symmetry cross-reference from symmetry. symmetry.Int_Tables_number Space-group number from International Tables for Crystallography Vol. A (2002). triclinic monoclinic orthorhombic tetragonal rhombohedral trigonal hexagonal cubic The cell settings for this space-group symmetry. symmetry.pdbx_full_space_group_name_H-M Used for PDB space group: Example: 'C 1 2 1' (instead of C 2) 'P 1 2 1' (instead of P 2) 'P 1 21 1' (instead of P 21) 'P 1 1 21' (instead of P 21 -unique C axis) 'H 3' (instead of R 3 -hexagonal) 'H 3 2' (instead of R 3 2 -hexagonal) Example: 'C 1 2 1' (instead of C 2) 'P 1 2 1' (instead of P 2) 'P 1 21 1' (instead of P 21) 'P 1 1 21' (instead of P 21 -unique C axis) 'H 3' (instead of R 3 -hexagonal) 'H 3 2' (instead of R 3 2 -hexagonal) symmetry.space_group_name_H-M Hermann-Mauguin space-group symbol. Note that the Hermann-Mauguin symbol does not necessarily contain complete information about the symmetry and the space-group origin. If used, always supply the FULL symbol from International Tables for Crystallography Vol. A (2002) and indicate the origin and the setting if it is not implicit. If there is any doubt that the equivalent positions can be uniquely deduced from this symbol, specify the attribute pos_as_xyz in category symmetry_equiv or attribute space_group_name_Hall in category symmetry data items as well. Leave spaces between symbols referring to different axes. A 1 A 1 2 1 A 2 B 1 1 2 B 2 B 2 21 2 C 2 C 1 2 1 C 21 C 1 21 1 C 2(A 112) C 2 2 2 C 2 2 21 C 4 21 2 F 2 2 2 F 2 3 F 4 2 2 F 4 3 2 F 41 3 2 I 1 2 1 I 1 21 1 I 2 I 2 2 2 I 2 3 I 21 I 21 3 I 21 21 21 I 4 I 4 2 2 I 4 3 2 I 41 I 41/a I 41 2 2 I 41 3 2 P 1 P 1- P 2 P 1 2 1 P 1 1 2 P 2 2 2 P 2 3 P 2 2 21 P 2 21 21 P 21 P 1 21 1 P 1 21/c 1 P 1 1 21 P 21(C) P 21 2 21 P 21 3 P 21 21 2 P 21 21 2 A P 21 21 21 P 3 P 3 1 2 P 3 2 1 P 31 P 31 1 2 P 31 2 1 P 32 P 32 1 2 P 32 2 1 P 4 P 4 2 2 P 4 3 2 P 4 21 2 P 41 P 41 2 2 P 41 3 2 P 41 21 2 P 42 P 42 2 2 P 42 3 2 P 42 21 2 P 43 P 43 2 2 P 43 3 2 P 43 21 2 P 6 P 6 2 2 P 61 P 61 2 2 P 62 P 62 2 2 P 63 P 63 2 2 P 64 P 64 2 2 P 65 P 65 2 2 H 3 R 3 H 3 2 R 3 2 symmetry.space_group_name_Hall Space-group symbol as described by Hall (1981). This symbol gives the space-group setting explicitly. Leave spaces between the separate components of the symbol. Ref: Hall, S. R. (1981). Acta Cryst. A37, 517-525; erratum (1981) A37, 921. -P 2ac 2n -R 3 2" P 61 2 2 (0 0 -1) symmetry.entry_id This data item is a pointer to attribute id in category entry in the ENTRY category. 0 symmetry_equiv Data items in the SYMMETRY_EQUIV category list the symmetry-equivalent positions for the space group. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:symmetry_equivCategory> <PDBx:symmetry_equiv id="1"> <PDBx:pos_as_xyz>+x,+y,+z</PDBx:pos_as_xyz> </PDBx:symmetry_equiv> <PDBx:symmetry_equiv id="2"> <PDBx:pos_as_xyz>-x,-y,z</PDBx:pos_as_xyz> </PDBx:symmetry_equiv> <PDBx:symmetry_equiv id="3"> <PDBx:pos_as_xyz>1/2+x,1/2-y,-z</PDBx:pos_as_xyz> </PDBx:symmetry_equiv> <PDBx:symmetry_equiv id="4"> <PDBx:pos_as_xyz>1/2-x,1/2+y,-z</PDBx:pos_as_xyz> </PDBx:symmetry_equiv> </PDBx:symmetry_equivCategory> 0 1 1 symmetry_equivCategory This property indicates that datablock has a category holder symmetry_equivCategory. symmetry_equivCategory This property indicates that symmetry_equivCategory. has a category symmetry_equiv. symmetry_equivItem Abstract datatype property for symmetry_equiv items. reference_to_symmetry_equiv cross-reference to symmetry_equiv. referenced_by_symmetry_equiv cross-reference from symmetry_equiv. symmetry_equiv.pos_as_xyz Symmetry-equivalent position in the 'xyz' representation. Except for the space group P1, these data will be repeated in a loop. The format of the data item is as per International Tables for Crystallography Vol. A (2002). All equivalent positions should be entered, including those for lattice centring and a centre of symmetry, if present. -y+x,-y,1/3+z symmetry_equiv.id The value of attribute id in category symmetry_equiv must uniquely identify a record in the SYMMETRY_EQUIV category. Note that this item need not be a number; it can be any unique identifier. 0 valence_param Data items in the VALENCE_PARAM category define the parameters used for calculating bond valences from bond lengths. In addition to the parameters, a pointer is given to the reference (in VALENCE_REF) from which the bond-valence parameters were taken. Example 1 - a bond-valence parameter list with accompanying references. <PDBx:valence_paramCategory> <PDBx:valence_param atom_1="Cu" atom_1_valence="2" atom_2="O" atom_2_valence="-2"> <PDBx:B>0.37</PDBx:B> <PDBx:Ro>1.679</PDBx:Ro> <PDBx:details xsi:nil="true" /> <PDBx:ref_id>a</PDBx:ref_id> </PDBx:valence_param> <PDBx:valence_param atom_1="Cu" atom_1_valence="2" atom_2="O" atom_2_valence="-2"> <PDBx:B>0.37</PDBx:B> <PDBx:Ro>1.649</PDBx:Ro> <PDBx:details xsi:nil="true" /> <PDBx:ref_id>j</PDBx:ref_id> </PDBx:valence_param> <PDBx:valence_param atom_1="Cu" atom_1_valence="2" atom_2="N" atom_2_valence="-3"> <PDBx:B>0.37</PDBx:B> <PDBx:Ro>1.64</PDBx:Ro> <PDBx:details>2-coordinate N</PDBx:details> <PDBx:ref_id>m</PDBx:ref_id> </PDBx:valence_param> <PDBx:valence_param atom_1="Cu" atom_1_valence="2" atom_2="N" atom_2_valence="-3"> <PDBx:B>0.37</PDBx:B> <PDBx:Ro>1.76</PDBx:Ro> <PDBx:details>3-coordinate N</PDBx:details> <PDBx:ref_id>m</PDBx:ref_id> </PDBx:valence_param> </PDBx:valence_paramCategory> <PDBx:valence_refCategory> <PDBx:valence_ref id="a"> <PDBx:reference>Brown &amp; Altermatt (1985), Acta Cryst. B41, 244-247</PDBx:reference> </PDBx:valence_ref> <PDBx:valence_ref id="j"> <PDBx:reference>Liu &amp; Thorp (1993), Inorg. Chem. 32, 4102-4205</PDBx:reference> </PDBx:valence_ref> <PDBx:valence_ref id="m"> <PDBx:reference>See, Krause &amp; Strub (1998), Inorg. Chem. 37, 5369-5375</PDBx:reference> </PDBx:valence_ref> </PDBx:valence_refCategory> 0 1 0 1 0 1 0 1 0 1 1 1 1 1 valence_paramCategory This property indicates that datablock has a category holder valence_paramCategory. valence_paramCategory This property indicates that valence_paramCategory. has a category valence_param. valence_paramItem Abstract datatype property for valence_param items. reference_to_valence_param cross-reference to valence_param. referenced_by_valence_param cross-reference from valence_param. valence_param.B The bond-valence parameter B used in the expression s = exp[(Ro - R)/B] where s is the valence of a bond of length R. valence_param.Ro The bond-valence parameter Ro used in the expression s = exp[(Ro - R)/B] where s is the valence of a bond of length R. valence_param.details Details of or comments on the bond-valence parameters. valence_param.id An identifier for the valence parameters of a bond between the given atoms. valence_param.ref_id An identifier which links to the reference to the source from which the bond-valence parameters are taken. A child of attribute id in category valence_ref which it must match. valence_param.atom_1 The element symbol of the first atom forming the bond whose bond-valence parameters are given in this category. valence_param.atom_1_valence The valence (formal charge) of the first atom whose bond-valence parameters are given in this category. valence_param.atom_2 The element symbol of the second atom forming the bond whose bond-valence parameters are given in this category. valence_param.atom_2_valence The valence (formal charge) of the second atom whose bond-valence parameters are given in this category. 0 valence_ref Data items in the VALENCE_REF category list the references from which the bond-valence parameters have been taken. 0 1 1 valence_refCategory This property indicates that datablock has a category holder valence_refCategory. valence_refCategory This property indicates that valence_refCategory. has a category valence_ref. valence_refItem Abstract datatype property for valence_ref items. reference_to_valence_ref cross-reference to valence_ref. referenced_by_valence_ref cross-reference from valence_ref. valence_ref.reference Literature reference from which the valence parameters identified by attribute id in category valence_param were taken. valence_ref.id An identifier for items in this category. Parent of attribute ref_id in category valence_param, which must have the same value.