--
-- PostgreSQL DDL generated from pdbx-v50.xsd using xsd2pgschema
-- xsd2pgschema - Database replication tool based on XML Schema
-- https://sourceforge.net/projects/xsd2pgschema/
--
-- Schema modeling options:
-- explicit named schema: false
-- relational extension: false
-- inline simple content: true
-- realize simple bridge: false
-- wild card extension: true
-- case sensitive name: true
-- no name collision: true
-- append document key: true
-- append serial key: false
-- append xpath key: false
-- retain constraint: false
-- retrieve field annotation: false
-- map integer numbers to: signed int 32 bits
-- map decimal numbers to: big decimal
-- map xsd date type to: sql date type
--
-- Statistics of schema:
-- Generated 594 tables (7225 fields), 0 views (0 fields), 0 attr groups, 0 model groups in total
-- Unnecessary tables by inlining simple content as a primitive data type:
-- schema location: pdbx-v50.xsd
-- temperature, final_thickness, "B_calc", zeta, "L23", "L11", "pdbx_F_calc_with_solvent", radial_pitch, time, angle_increment, "model_Cartn_y_esd", diffr_phi, "B_iso_or_equiv", pdbx_solvent_vdw_probe_radii, maximum_torsion_angle_constraint_violation, "A_meas_au", lower_limit, "F_meas", "S31", "F_meas_au", "Cartn_x_esd", length_a_esd, "L22", "F_squared_calc", volume_three, mean_guiner_radius, reciprocal_angle_beta_esd, beta_tolerance, maximum_upper_distance_constraint_violation, bond_deviation, nominal_defocus_min, "B33", angle, "B_iso_min", "U_equiv_geom_mean_esd", crossfire_y, psi, crossfire_x, "U33_esd", bond_angle_rms_dev, "S33_esd", angle_gamma_esd, pdbx_crystal_direction_3, dihedral_angles_rms_dev, pdbx_crystal_direction_2, "angle_DHA_esd", epsilon, pdbx_crystal_direction_1, bond, "aniso_U22", induction_temperature, average_torsion_angle_constraint_violation, "L33", angle_phi, "aniso_B11_esd", pdbx_solvent_ion_probe_radii, "aniso_B33_esd", "dist_HA_esd", "B_calc_au", culture_temperature, "S23_esd", sample_volume, diffr_kappa, reciprocal_length_a_esd, peptide_planarity_rms_dev, "sigmaI", pdbx_solvent_shrinkage_radii, displacement, "aniso_U33", maximum_lower_distance_constraint_violation, culture_time, "aniso_U22_esd", column_volume, translation_width, tilt_angle_min, prot_cis, electron_dose, scan_time_backgd, "aniso_B23_esd", protein_yield, "B_equiv_geom_mean_esd", calibrated_defocus_min, underload, "F_squared_meas", "B22_esd", "aniso_U12", pdbx_dist_value, "U11_esd", induction_timepoint, "L12_esd", "T11_esd", "model_Cartn_y", energyfilter_lower, alpha, pressure, atom_deviation, "U13", improper_torsion_angle_rms_dev_error, "B12_esd", "T12_esd", "aniso_U13_esd", "pdbx_model_Cartn_y_ideal", "A_calc_au", pdbx_phase_calc_part_solvent, reciprocal_angle_gamma_esd, "aniso_U11", "aniso_U23", angle_value, "F_squared_sigma", buffer_volume, covalent_bond_rms_dev, reciprocal_angle_alpha_esd, "L13_esd", "model_Cartn_x", angle_range, "T13_esd", rotation_per_n_subunits, diff_density_min, "B_iso", "U12", angle_omega, energyfilter_upper, mean_guiner_radius_esd, crossfire_x_esd, "A_meas", "aniso_U23_esd", storage_temperature, reference_displacement, mol_wt_theo, tau1, distance_rms_dev, tau2, tau3, tau4, "U23", "I", flow_rate, dist, "A_calc", angle_deviation, temperature_decomposition_esd, nominal_defocus_max, "B_iso_mean", "U11", "aniso_U33_esd", dist_esd, "aniso_U13", value_esd, upper_limit, "B_meas", cleavage_time, "pdbx_res_netI_over_av_sigmaI_2", displacement_start, "model_Cartn_z", displacement_increment, density_meas_temp_esd, "T13", maximum_distance_constraint_violation, tau0, "B11_esd", angle_beta_esd, "L22_esd", "T22_esd", "U22", gamma_tolerance, temp, "U_tls22", phase_calc, angle_chi, "aniso_B22_esd", improper_torsion_angle_rms_dev, diff_density_max_esd, sample_concentration, rmsd, "pdbx_F_calc_part_solvent", cleavage_temperature, "pdbx_res_netI_over_sigmaI_2", "Luzzati_sigma_a_obs", "Luzzati_coordinate_error_free", temperature_sublimation_esd, "F_meas_sigma", "U33", "model_Cartn_z_esd", "T12", dihedral_angles_rms_dev_error, pdbx_scan_angle, "B_iso_or_equiv_esd", angle_target_value, "Cartn_y_esd", angle_psi, "U_tls11", bond_angle_rms_dev_error, "B23_esd", "U_iso_or_equiv_esd", volume_esd, "U_tls23", crossfire_y_esd, pdbx_phase_calc_with_solvent, taum, "S22_esd", diffr_chi, "T23", "B", pressure_esd, column_temperature, "T11", min_mean_cross_sectional_radii_gyration_esd, "Luzzati_d_res_low_free", chi2, chi1, "L23_esd", chi4, chi3, "aniso_B22", pdbx_collection_time_total, crossfire_xy_esd, chi5, angle_alpha_esd, scan_rate, neighbor_ligand_distance, length_b_esd, "T23_esd", pdbx_crystal_diffrn_lifetime, peptide_planarity_rms_dev_error, "S13", "Ro", "T22", voltage, "S32_esd", fract_displacement_increment, beta, average_distance_constraint_violation, "aniso_B33", energy_window, crossfire_xy, dev, "U_tls33", "S13_esd", "model_Cartn_x_esd", "L11_esd", volume_three_esd, protein_volume, value, "T33_esd", angle_kappa, rise_per_n_subunits, reciprocal_length_c_esd, "L33_esd", "S12", scat_length_neutron, "T33", "S11_esd", improper_torsion_angle, current, "aniso_B12", alpha_tolerance, "Luzzati_coordinate_error_obs", "P", gamma, diff_density_rms_esd, "B13_esd", displacement_range, phi, "aniso_U12_esd", neighbor_macromolecule_distance, "pre_Cartn_x", "B_iso_Wilson_estimate", "B12", ambient_temp_esd, "Cartn_z", "F_calc", "pdbx_model_Cartn_x_ideal", ambient_pressure_esd, pdbx_crystal_diffrn_limit, displacement_rstrt_incr, yield_pooled_fractions, "U12_esd", "S12_esd", phase_meas, "pdbx_model_Cartn_z_ideal", "S23", diff_density_max, "aniso_B13_esd", tilt_angle_max, "S11", origin_y, origin_x, nu4, nu3, nu2, nu1, "aniso_B11", nu0, "aniso_B23", max_mean_cross_sectional_radii_gyration, overload, angle_theta, covalent_bond_rms_dev_error, "Luzzati_d_res_low_obs", origin_z, power, "dist_DA_esd", "B13", min_mean_cross_sectional_radii_gyration, temp_esd, culture_volume, inducer_concentration, "S22", "B_meas_au", "U22_esd", omega, length_c_esd, pdbx_rotation_angle, diff_density_min_esd, "S31_esd", angle_rstrt_incr, "pre_Cartn_z", "U_tls12", volume_pooled_fractions, "B_iso_esd", "U13_esd", delta, detector_distance, "Cartn_x", "B22", "U23_esd", diffr_psi, distance_rms_dev_error, "S21", max_mean_cross_sectional_radii_gyration_esd, "S33", angular_pitch, "L12", "B_iso_max", reference_angle, "aniso_B13", reciprocal_length_b_esd, diff_density_rms, "Luzzati_sigma_a_free", "aniso_B12_esd", protein_concentration, mol_wt_exp, concentration_range, "pre_Cartn_y", "S21_esd", "F_calc_au", "U_tls13", "Cartn_z_esd", "B33_esd", "B23", "B11", angle_start, "Cartn_y", "aniso_U11_esd", density_meas_esd, "dist_DH_esd", multiplicity_of_infection, "L13", "F_meas_sigma_au", "S32"
-- Namespaces:
-- http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), http://www.w3.org/2001/XMLSchema (xsd)
-- Schema locations:
-- pdbx-v50.xsd
-- Table types:
-- 0 root, 0 root children, 0 admin roots, 594 admin children
-- System keys:
-- 0 primary keys (0 unique constraints), 0 foreign keys, 0 nested keys (0 as attribute, 0 as attribute group)
-- User keys:
-- 594 document keys, 0 serial keys, 0 xpath keys
-- Contents:
-- 1088 attributes (0 in-place document keys), 5543 elements (0 in-place document keys), 0 simple contents (0 in-place document keys, 0 as attribute, 0 as conditional attribute)
-- Wild cards:
-- 0 any elements, 0 any attributes
-- Constraints:
-- 594 unique constraints from xsd:key, 1 unique constraints from xsd:unique, 357 foreign key constraints from xsd:keyref
--
--
-- PDBML Schema v5.389
-- PDBML Schema translated from the PDBx/mmCIF Dictionary v5.389: http://mmcif.wwpdb.org/dictionaries/ascii/mmcif_pdbx_v50.dic
-- URI-reference = http://pdbml.pdb.org/schema/pdbx-v50.xsd
--
DROP TABLE IF EXISTS array_data CASCADE;
DROP TABLE IF EXISTS array_intensities CASCADE;
DROP TABLE IF EXISTS array_structure_list CASCADE;
DROP TABLE IF EXISTS array_structure_list_axis CASCADE;
DROP TABLE IF EXISTS array_structure_list_section CASCADE;
DROP TABLE IF EXISTS atom_site CASCADE;
DROP TABLE IF EXISTS atom_site_anisotrop CASCADE;
DROP TABLE IF EXISTS atom_sites CASCADE;
DROP TABLE IF EXISTS atom_sites_alt_gen CASCADE;
DROP TABLE IF EXISTS atom_sites_footnote CASCADE;
DROP TABLE IF EXISTS audit_author CASCADE;
DROP TABLE IF EXISTS audit_conform CASCADE;
DROP TABLE IF EXISTS audit_contact_author CASCADE;
DROP TABLE IF EXISTS audit_link CASCADE;
DROP TABLE IF EXISTS cell CASCADE;
DROP TABLE IF EXISTS cell_measurement CASCADE;
DROP TABLE IF EXISTS cell_measurement_refln CASCADE;
DROP TABLE IF EXISTS chem_comp_angle CASCADE;
DROP TABLE IF EXISTS chem_comp_bond CASCADE;
DROP TABLE IF EXISTS chem_comp_chir CASCADE;
DROP TABLE IF EXISTS chem_comp_chir_atom CASCADE;
DROP TABLE IF EXISTS chem_comp_link CASCADE;
DROP TABLE IF EXISTS chem_comp_plane CASCADE;
DROP TABLE IF EXISTS chem_comp_plane_atom CASCADE;
DROP TABLE IF EXISTS chem_comp_tor CASCADE;
DROP TABLE IF EXISTS chem_comp_tor_value CASCADE;
DROP TABLE IF EXISTS chem_link_angle CASCADE;
DROP TABLE IF EXISTS chem_link_bond CASCADE;
DROP TABLE IF EXISTS chem_link_chir CASCADE;
DROP TABLE IF EXISTS chem_link_chir_atom CASCADE;
DROP TABLE IF EXISTS chem_link_plane CASCADE;
DROP TABLE IF EXISTS chem_link_plane_atom CASCADE;
DROP TABLE IF EXISTS chem_link_tor CASCADE;
DROP TABLE IF EXISTS chem_link_tor_value CASCADE;
DROP TABLE IF EXISTS chemical CASCADE;
DROP TABLE IF EXISTS chemical_conn_bond CASCADE;
DROP TABLE IF EXISTS chemical_formula CASCADE;
DROP TABLE IF EXISTS citation_author CASCADE;
DROP TABLE IF EXISTS citation_editor CASCADE;
DROP TABLE IF EXISTS computing CASCADE;
DROP TABLE IF EXISTS database CASCADE;
DROP TABLE IF EXISTS database_2 CASCADE;
DROP TABLE IF EXISTS "database_PDB_caveat" CASCADE;
DROP TABLE IF EXISTS "database_PDB_matrix" CASCADE;
DROP TABLE IF EXISTS "database_PDB_remark" CASCADE;
DROP TABLE IF EXISTS "database_PDB_rev_record" CASCADE;
DROP TABLE IF EXISTS "database_PDB_tvect" CASCADE;
DROP TABLE IF EXISTS diffrn_attenuator CASCADE;
DROP TABLE IF EXISTS diffrn_detector CASCADE;
DROP TABLE IF EXISTS diffrn_detector_axis CASCADE;
DROP TABLE IF EXISTS diffrn_detector_element CASCADE;
DROP TABLE IF EXISTS diffrn_measurement CASCADE;
DROP TABLE IF EXISTS diffrn_orient_matrix CASCADE;
DROP TABLE IF EXISTS diffrn_orient_refln CASCADE;
DROP TABLE IF EXISTS diffrn_radiation CASCADE;
DROP TABLE IF EXISTS diffrn_radiation_wavelength CASCADE;
DROP TABLE IF EXISTS diffrn_refln CASCADE;
DROP TABLE IF EXISTS diffrn_reflns CASCADE;
DROP TABLE IF EXISTS diffrn_reflns_class CASCADE;
DROP TABLE IF EXISTS diffrn_scale_group CASCADE;
DROP TABLE IF EXISTS diffrn_scan_axis CASCADE;
DROP TABLE IF EXISTS diffrn_scan_collection CASCADE;
DROP TABLE IF EXISTS diffrn_scan_frame CASCADE;
DROP TABLE IF EXISTS diffrn_scan_frame_axis CASCADE;
DROP TABLE IF EXISTS diffrn_source CASCADE;
DROP TABLE IF EXISTS diffrn_standard_refln CASCADE;
DROP TABLE IF EXISTS diffrn_standards CASCADE;
DROP TABLE IF EXISTS em_2d_crystal_entity CASCADE;
DROP TABLE IF EXISTS em_2d_projection_selection CASCADE;
DROP TABLE IF EXISTS em_3d_crystal_entity CASCADE;
DROP TABLE IF EXISTS em_3d_fitting CASCADE;
DROP TABLE IF EXISTS em_3d_fitting_list CASCADE;
DROP TABLE IF EXISTS em_3d_reconstruction CASCADE;
DROP TABLE IF EXISTS em_admin CASCADE;
DROP TABLE IF EXISTS em_assembly CASCADE;
DROP TABLE IF EXISTS em_author_list CASCADE;
DROP TABLE IF EXISTS em_buffer CASCADE;
DROP TABLE IF EXISTS em_buffer_component CASCADE;
DROP TABLE IF EXISTS em_crystal_formation CASCADE;
DROP TABLE IF EXISTS em_ctf_correction CASCADE;
DROP TABLE IF EXISTS em_db_reference CASCADE;
DROP TABLE IF EXISTS em_db_reference_auxiliary CASCADE;
DROP TABLE IF EXISTS em_depositor_info CASCADE;
DROP TABLE IF EXISTS em_depui CASCADE;
DROP TABLE IF EXISTS em_detector CASCADE;
DROP TABLE IF EXISTS em_diffraction CASCADE;
DROP TABLE IF EXISTS em_diffraction_shell CASCADE;
DROP TABLE IF EXISTS em_diffraction_stats CASCADE;
DROP TABLE IF EXISTS em_embedding CASCADE;
DROP TABLE IF EXISTS em_entity_assembly_molwt CASCADE;
DROP TABLE IF EXISTS em_entity_assembly_naturalsource CASCADE;
DROP TABLE IF EXISTS em_entity_assembly_recombinant CASCADE;
DROP TABLE IF EXISTS em_entity_assembly_synthetic CASCADE;
DROP TABLE IF EXISTS em_euler_angle_assignment CASCADE;
DROP TABLE IF EXISTS em_experiment CASCADE;
DROP TABLE IF EXISTS em_fiducial_markers CASCADE;
DROP TABLE IF EXISTS em_figure_depositor_info CASCADE;
DROP TABLE IF EXISTS em_final_classification CASCADE;
DROP TABLE IF EXISTS em_focused_ion_beam CASCADE;
DROP TABLE IF EXISTS em_fsc_curve CASCADE;
DROP TABLE IF EXISTS em_grid_pretreatment CASCADE;
DROP TABLE IF EXISTS em_helical_entity CASCADE;
DROP TABLE IF EXISTS em_high_pressure_freezing CASCADE;
DROP TABLE IF EXISTS em_image_processing CASCADE;
DROP TABLE IF EXISTS em_image_recording CASCADE;
DROP TABLE IF EXISTS em_image_scans CASCADE;
DROP TABLE IF EXISTS em_imaging CASCADE;
DROP TABLE IF EXISTS em_imaging_optics CASCADE;
DROP TABLE IF EXISTS em_interpret_figure CASCADE;
DROP TABLE IF EXISTS em_layer_lines CASCADE;
DROP TABLE IF EXISTS em_layer_lines_depositor_info CASCADE;
DROP TABLE IF EXISTS em_map CASCADE;
DROP TABLE IF EXISTS em_map_depositor_info CASCADE;
DROP TABLE IF EXISTS em_mask_depositor_info CASCADE;
DROP TABLE IF EXISTS em_obsolete CASCADE;
DROP TABLE IF EXISTS em_particle_selection CASCADE;
DROP TABLE IF EXISTS em_sample_preparation CASCADE;
DROP TABLE IF EXISTS em_sample_support CASCADE;
DROP TABLE IF EXISTS em_shadowing CASCADE;
DROP TABLE IF EXISTS em_single_particle_entity CASCADE;
DROP TABLE IF EXISTS em_software CASCADE;
DROP TABLE IF EXISTS em_specimen CASCADE;
DROP TABLE IF EXISTS em_staining CASCADE;
DROP TABLE IF EXISTS em_start_model CASCADE;
DROP TABLE IF EXISTS em_structure_factors CASCADE;
DROP TABLE IF EXISTS em_structure_factors_depositor_info CASCADE;
DROP TABLE IF EXISTS em_supersede CASCADE;
DROP TABLE IF EXISTS em_support_film CASCADE;
DROP TABLE IF EXISTS em_tomography CASCADE;
DROP TABLE IF EXISTS em_ultramicrotomy CASCADE;
DROP TABLE IF EXISTS em_virus_entity CASCADE;
DROP TABLE IF EXISTS em_virus_natural_host CASCADE;
DROP TABLE IF EXISTS em_virus_shell CASCADE;
DROP TABLE IF EXISTS em_virus_synthetic CASCADE;
DROP TABLE IF EXISTS em_vitrification CASCADE;
DROP TABLE IF EXISTS em_volume_selection CASCADE;
DROP TABLE IF EXISTS entity_keywords CASCADE;
DROP TABLE IF EXISTS entity_link CASCADE;
DROP TABLE IF EXISTS entity_name_com CASCADE;
DROP TABLE IF EXISTS entity_name_sys CASCADE;
DROP TABLE IF EXISTS entity_src_gen CASCADE;
DROP TABLE IF EXISTS entity_src_nat CASCADE;
DROP TABLE IF EXISTS entry_link CASCADE;
DROP TABLE IF EXISTS exptl CASCADE;
DROP TABLE IF EXISTS exptl_crystal_face CASCADE;
DROP TABLE IF EXISTS exptl_crystal_grow CASCADE;
DROP TABLE IF EXISTS exptl_crystal_grow_comp CASCADE;
DROP TABLE IF EXISTS geom CASCADE;
DROP TABLE IF EXISTS geom_angle CASCADE;
DROP TABLE IF EXISTS geom_bond CASCADE;
DROP TABLE IF EXISTS geom_contact CASCADE;
DROP TABLE IF EXISTS geom_hbond CASCADE;
DROP TABLE IF EXISTS geom_torsion CASCADE;
DROP TABLE IF EXISTS journal CASCADE;
DROP TABLE IF EXISTS journal_index CASCADE;
DROP TABLE IF EXISTS ndb_original_ndb_coordinates CASCADE;
DROP TABLE IF EXISTS ndb_struct_conf_na CASCADE;
DROP TABLE IF EXISTS ndb_struct_feature_na CASCADE;
DROP TABLE IF EXISTS ndb_struct_na_base_pair CASCADE;
DROP TABLE IF EXISTS ndb_struct_na_base_pair_step CASCADE;
DROP TABLE IF EXISTS "pdbx_SG_project" CASCADE;
DROP TABLE IF EXISTS pdbx_atlas CASCADE;
DROP TABLE IF EXISTS pdbx_atom_site_aniso_tls CASCADE;
DROP TABLE IF EXISTS pdbx_audit CASCADE;
DROP TABLE IF EXISTS pdbx_audit_author CASCADE;
DROP TABLE IF EXISTS pdbx_audit_conform CASCADE;
DROP TABLE IF EXISTS pdbx_audit_conform_extension CASCADE;
DROP TABLE IF EXISTS pdbx_audit_revision_category CASCADE;
DROP TABLE IF EXISTS pdbx_audit_revision_details CASCADE;
DROP TABLE IF EXISTS pdbx_audit_revision_group CASCADE;
DROP TABLE IF EXISTS pdbx_audit_revision_item CASCADE;
DROP TABLE IF EXISTS pdbx_audit_support CASCADE;
DROP TABLE IF EXISTS pdbx_bond_distance_limits CASCADE;
DROP TABLE IF EXISTS pdbx_branch_scheme CASCADE;
DROP TABLE IF EXISTS pdbx_buffer_components CASCADE;
DROP TABLE IF EXISTS pdbx_chain_remapping CASCADE;
DROP TABLE IF EXISTS pdbx_chem_comp_atom_edit CASCADE;
DROP TABLE IF EXISTS pdbx_chem_comp_atom_feature CASCADE;
DROP TABLE IF EXISTS pdbx_chem_comp_atom_related CASCADE;
DROP TABLE IF EXISTS pdbx_chem_comp_audit CASCADE;
DROP TABLE IF EXISTS pdbx_chem_comp_bond_edit CASCADE;
DROP TABLE IF EXISTS pdbx_chem_comp_depositor_info CASCADE;
DROP TABLE IF EXISTS pdbx_chem_comp_descriptor CASCADE;
DROP TABLE IF EXISTS pdbx_chem_comp_feature CASCADE;
DROP TABLE IF EXISTS pdbx_chem_comp_identifier CASCADE;
DROP TABLE IF EXISTS pdbx_chem_comp_instance_depositor_info CASCADE;
DROP TABLE IF EXISTS pdbx_chem_comp_model_atom CASCADE;
DROP TABLE IF EXISTS pdbx_chem_comp_model_audit CASCADE;
DROP TABLE IF EXISTS pdbx_chem_comp_model_bond CASCADE;
DROP TABLE IF EXISTS pdbx_chem_comp_model_descriptor CASCADE;
DROP TABLE IF EXISTS pdbx_chem_comp_model_feature CASCADE;
DROP TABLE IF EXISTS pdbx_chem_comp_model_reference CASCADE;
DROP TABLE IF EXISTS pdbx_chem_comp_nonstandard CASCADE;
DROP TABLE IF EXISTS pdbx_chem_comp_pcm CASCADE;
DROP TABLE IF EXISTS pdbx_chem_comp_related CASCADE;
DROP TABLE IF EXISTS pdbx_chem_comp_subcomponent_entity_list CASCADE;
DROP TABLE IF EXISTS pdbx_chem_comp_subcomponent_struct_conn CASCADE;
DROP TABLE IF EXISTS pdbx_chem_comp_synonyms CASCADE;
DROP TABLE IF EXISTS pdbx_chem_comp_upload_depositor_info CASCADE;
DROP TABLE IF EXISTS pdbx_columninfo CASCADE;
DROP TABLE IF EXISTS pdbx_connect CASCADE;
DROP TABLE IF EXISTS pdbx_connect_atom CASCADE;
DROP TABLE IF EXISTS pdbx_connect_modification CASCADE;
DROP TABLE IF EXISTS pdbx_connect_type CASCADE;
DROP TABLE IF EXISTS pdbx_construct_feature CASCADE;
DROP TABLE IF EXISTS pdbx_contact_author CASCADE;
DROP TABLE IF EXISTS pdbx_coord CASCADE;
DROP TABLE IF EXISTS pdbx_coordinate_model CASCADE;
DROP TABLE IF EXISTS pdbx_crystal_alignment CASCADE;
DROP TABLE IF EXISTS pdbx_data_processing_cell CASCADE;
DROP TABLE IF EXISTS pdbx_data_processing_detector CASCADE;
DROP TABLE IF EXISTS pdbx_data_processing_reflns CASCADE;
DROP TABLE IF EXISTS pdbx_data_processing_status CASCADE;
DROP TABLE IF EXISTS pdbx_data_usage CASCADE;
DROP TABLE IF EXISTS "pdbx_database_PDB_master" CASCADE;
DROP TABLE IF EXISTS "pdbx_database_PDB_obs_spr" CASCADE;
DROP TABLE IF EXISTS pdbx_database_doi CASCADE;
DROP TABLE IF EXISTS pdbx_database_message CASCADE;
DROP TABLE IF EXISTS pdbx_database_pdb_omit CASCADE;
DROP TABLE IF EXISTS pdbx_database_proc CASCADE;
DROP TABLE IF EXISTS pdbx_database_related CASCADE;
DROP TABLE IF EXISTS pdbx_database_remark CASCADE;
DROP TABLE IF EXISTS pdbx_database_status CASCADE;
DROP TABLE IF EXISTS pdbx_database_status_history CASCADE;
DROP TABLE IF EXISTS pdbx_dbref CASCADE;
DROP TABLE IF EXISTS pdbx_dcc_density CASCADE;
DROP TABLE IF EXISTS pdbx_dcc_density_corr CASCADE;
DROP TABLE IF EXISTS pdbx_dcc_geometry CASCADE;
DROP TABLE IF EXISTS pdbx_dcc_map CASCADE;
DROP TABLE IF EXISTS pdbx_dcc_mapman CASCADE;
DROP TABLE IF EXISTS pdbx_dcc_rscc_mapman CASCADE;
DROP TABLE IF EXISTS pdbx_dcc_rscc_mapman_overall CASCADE;
DROP TABLE IF EXISTS pdbx_deposit_group_index CASCADE;
DROP TABLE IF EXISTS pdbx_deposition_message_file_reference CASCADE;
DROP TABLE IF EXISTS pdbx_deposition_message_info CASCADE;
DROP TABLE IF EXISTS pdbx_depui_entity_features CASCADE;
DROP TABLE IF EXISTS pdbx_depui_entity_status_flags CASCADE;
DROP TABLE IF EXISTS pdbx_depui_entry_details CASCADE;
DROP TABLE IF EXISTS pdbx_depui_status_flags CASCADE;
DROP TABLE IF EXISTS pdbx_depui_upload CASCADE;
DROP TABLE IF EXISTS pdbx_depui_validation_status_flags CASCADE;
DROP TABLE IF EXISTS pdbx_diffrn_batch CASCADE;
DROP TABLE IF EXISTS pdbx_diffrn_batch_scan CASCADE;
DROP TABLE IF EXISTS pdbx_diffrn_cell CASCADE;
DROP TABLE IF EXISTS pdbx_diffrn_detector_panel_mapping CASCADE;
DROP TABLE IF EXISTS pdbx_diffrn_orientation CASCADE;
DROP TABLE IF EXISTS pdbx_diffrn_reflns_shell CASCADE;
DROP TABLE IF EXISTS pdbx_distant_solvent_atoms CASCADE;
DROP TABLE IF EXISTS pdbx_domain_range CASCADE;
DROP TABLE IF EXISTS pdbx_drug_info CASCADE;
DROP TABLE IF EXISTS pdbx_entity_assembly CASCADE;
DROP TABLE IF EXISTS pdbx_entity_branch CASCADE;
DROP TABLE IF EXISTS pdbx_entity_branch_descriptor CASCADE;
DROP TABLE IF EXISTS pdbx_entity_branch_link CASCADE;
DROP TABLE IF EXISTS pdbx_entity_branch_list CASCADE;
DROP TABLE IF EXISTS pdbx_entity_func_bind_mode CASCADE;
DROP TABLE IF EXISTS pdbx_entity_func_enzyme CASCADE;
DROP TABLE IF EXISTS pdbx_entity_func_other CASCADE;
DROP TABLE IF EXISTS pdbx_entity_func_regulatory CASCADE;
DROP TABLE IF EXISTS pdbx_entity_func_structural CASCADE;
DROP TABLE IF EXISTS pdbx_entity_instance_feature CASCADE;
DROP TABLE IF EXISTS pdbx_entity_name CASCADE;
DROP TABLE IF EXISTS pdbx_entity_name_instance CASCADE;
DROP TABLE IF EXISTS pdbx_entity_name_taxonomy CASCADE;
DROP TABLE IF EXISTS pdbx_entity_name_taxonomy_tree CASCADE;
DROP TABLE IF EXISTS pdbx_entity_nonpoly CASCADE;
DROP TABLE IF EXISTS pdbx_entity_poly_comp_link_list CASCADE;
DROP TABLE IF EXISTS pdbx_entity_poly_domain CASCADE;
DROP TABLE IF EXISTS pdbx_entity_poly_na_nonstandard CASCADE;
DROP TABLE IF EXISTS pdbx_entity_poly_na_type CASCADE;
DROP TABLE IF EXISTS pdbx_entity_poly_protein_class CASCADE;
DROP TABLE IF EXISTS pdbx_entity_prod_protocol CASCADE;
DROP TABLE IF EXISTS pdbx_entity_remapping CASCADE;
DROP TABLE IF EXISTS pdbx_entity_src_gen_character CASCADE;
DROP TABLE IF EXISTS pdbx_entity_src_gen_chrom CASCADE;
DROP TABLE IF EXISTS pdbx_entity_src_gen_clone_ligation CASCADE;
DROP TABLE IF EXISTS pdbx_entity_src_gen_clone_recombination CASCADE;
DROP TABLE IF EXISTS pdbx_entity_src_gen_depositor_info CASCADE;
DROP TABLE IF EXISTS pdbx_entity_src_gen_express_timepoint CASCADE;
DROP TABLE IF EXISTS pdbx_entity_src_gen_fract CASCADE;
DROP TABLE IF EXISTS pdbx_entity_src_gen_lysis CASCADE;
DROP TABLE IF EXISTS pdbx_entity_src_gen_prod_digest CASCADE;
DROP TABLE IF EXISTS pdbx_entity_src_gen_prod_other_parameter CASCADE;
DROP TABLE IF EXISTS pdbx_entity_src_gen_prod_pcr CASCADE;
DROP TABLE IF EXISTS pdbx_entity_src_gen_proteolysis CASCADE;
DROP TABLE IF EXISTS pdbx_entity_src_gen_pure CASCADE;
DROP TABLE IF EXISTS pdbx_entity_src_gen_refold CASCADE;
DROP TABLE IF EXISTS pdbx_entity_src_syn CASCADE;
DROP TABLE IF EXISTS pdbx_entry_details CASCADE;
DROP TABLE IF EXISTS pdbx_exptl_crystal_cryo_treatment CASCADE;
DROP TABLE IF EXISTS pdbx_exptl_crystal_grow_comp CASCADE;
DROP TABLE IF EXISTS pdbx_exptl_crystal_grow_sol CASCADE;
DROP TABLE IF EXISTS pdbx_exptl_pd CASCADE;
DROP TABLE IF EXISTS pdbx_family_group_index CASCADE;
DROP TABLE IF EXISTS pdbx_family_prd_audit CASCADE;
DROP TABLE IF EXISTS pdbx_feature_assembly CASCADE;
DROP TABLE IF EXISTS pdbx_feature_domain CASCADE;
DROP TABLE IF EXISTS pdbx_feature_entry CASCADE;
DROP TABLE IF EXISTS pdbx_feature_monomer CASCADE;
DROP TABLE IF EXISTS pdbx_feature_sequence_range CASCADE;
DROP TABLE IF EXISTS pdbx_helical_symmetry CASCADE;
DROP TABLE IF EXISTS pdbx_helical_symmetry_depositor_info CASCADE;
DROP TABLE IF EXISTS pdbx_hybrid CASCADE;
DROP TABLE IF EXISTS pdbx_inhibitor_info CASCADE;
DROP TABLE IF EXISTS pdbx_initial_refinement_model CASCADE;
DROP TABLE IF EXISTS pdbx_investigation CASCADE;
DROP TABLE IF EXISTS pdbx_ion_info CASCADE;
DROP TABLE IF EXISTS pdbx_linked_entity_instance_list CASCADE;
DROP TABLE IF EXISTS pdbx_linked_entity_link_list CASCADE;
DROP TABLE IF EXISTS pdbx_missing_atom_nonpoly CASCADE;
DROP TABLE IF EXISTS pdbx_missing_atom_poly CASCADE;
DROP TABLE IF EXISTS pdbx_missing_residue_list CASCADE;
DROP TABLE IF EXISTS pdbx_modification_feature CASCADE;
DROP TABLE IF EXISTS pdbx_molecule CASCADE;
DROP TABLE IF EXISTS pdbx_molecule_features CASCADE;
DROP TABLE IF EXISTS pdbx_molecule_features_depositor_info CASCADE;
DROP TABLE IF EXISTS pdbx_na_strand_info CASCADE;
DROP TABLE IF EXISTS pdbx_na_struct_keywds CASCADE;
DROP TABLE IF EXISTS pdbx_nmr_assigned_chem_shift_list CASCADE;
DROP TABLE IF EXISTS pdbx_nmr_chem_shift_experiment CASCADE;
DROP TABLE IF EXISTS pdbx_nmr_chem_shift_ref CASCADE;
DROP TABLE IF EXISTS pdbx_nmr_chem_shift_reference CASCADE;
DROP TABLE IF EXISTS pdbx_nmr_chem_shift_software CASCADE;
DROP TABLE IF EXISTS pdbx_nmr_computing CASCADE;
DROP TABLE IF EXISTS pdbx_nmr_constraint_file CASCADE;
DROP TABLE IF EXISTS pdbx_nmr_constraints CASCADE;
DROP TABLE IF EXISTS pdbx_nmr_details CASCADE;
DROP TABLE IF EXISTS pdbx_nmr_ensemble CASCADE;
DROP TABLE IF EXISTS pdbx_nmr_ensemble_rms CASCADE;
DROP TABLE IF EXISTS pdbx_nmr_exptl CASCADE;
DROP TABLE IF EXISTS pdbx_nmr_exptl_sample CASCADE;
DROP TABLE IF EXISTS pdbx_nmr_exptl_sample_conditions CASCADE;
DROP TABLE IF EXISTS pdbx_nmr_force_constants CASCADE;
DROP TABLE IF EXISTS pdbx_nmr_refine CASCADE;
DROP TABLE IF EXISTS pdbx_nmr_representative CASCADE;
DROP TABLE IF EXISTS pdbx_nmr_sample_details CASCADE;
DROP TABLE IF EXISTS pdbx_nmr_software CASCADE;
DROP TABLE IF EXISTS pdbx_nmr_software_task CASCADE;
DROP TABLE IF EXISTS pdbx_nmr_spectral_dim CASCADE;
DROP TABLE IF EXISTS pdbx_nmr_spectral_peak_list CASCADE;
DROP TABLE IF EXISTS pdbx_nmr_spectral_peak_software CASCADE;
DROP TABLE IF EXISTS pdbx_nmr_spectrometer CASCADE;
DROP TABLE IF EXISTS pdbx_nmr_systematic_chem_shift_offset CASCADE;
DROP TABLE IF EXISTS pdbx_nmr_upload CASCADE;
DROP TABLE IF EXISTS pdbx_nonpoly_scheme CASCADE;
DROP TABLE IF EXISTS pdbx_nonstandard_list CASCADE;
DROP TABLE IF EXISTS pdbx_pdb_compnd CASCADE;
DROP TABLE IF EXISTS pdbx_pdb_source CASCADE;
DROP TABLE IF EXISTS "pdbx_phasing_MAD_set" CASCADE;
DROP TABLE IF EXISTS "pdbx_phasing_MAD_set_shell" CASCADE;
DROP TABLE IF EXISTS "pdbx_phasing_MAD_set_site" CASCADE;
DROP TABLE IF EXISTS "pdbx_phasing_MAD_shell" CASCADE;
DROP TABLE IF EXISTS "pdbx_phasing_MR" CASCADE;
DROP TABLE IF EXISTS pdbx_phasing_dm CASCADE;
DROP TABLE IF EXISTS pdbx_phasing_dm_shell CASCADE;
DROP TABLE IF EXISTS pdbx_point_symmetry CASCADE;
DROP TABLE IF EXISTS pdbx_point_symmetry_depositor_info CASCADE;
DROP TABLE IF EXISTS pdbx_poly_seq_scheme CASCADE;
DROP TABLE IF EXISTS pdbx_post_process_details CASCADE;
DROP TABLE IF EXISTS pdbx_post_process_status CASCADE;
DROP TABLE IF EXISTS pdbx_prd_audit CASCADE;
DROP TABLE IF EXISTS pdbx_prerelease_seq CASCADE;
DROP TABLE IF EXISTS pdbx_protein_info CASCADE;
DROP TABLE IF EXISTS pdbx_re_refinement CASCADE;
DROP TABLE IF EXISTS pdbx_reference_entity_link CASCADE;
DROP TABLE IF EXISTS pdbx_reference_entity_nonpoly CASCADE;
DROP TABLE IF EXISTS pdbx_reference_entity_poly_link CASCADE;
DROP TABLE IF EXISTS pdbx_reference_entity_poly_seq CASCADE;
DROP TABLE IF EXISTS pdbx_reference_entity_sequence CASCADE;
DROP TABLE IF EXISTS pdbx_reference_entity_src_nat CASCADE;
DROP TABLE IF EXISTS pdbx_reference_entity_subcomponents CASCADE;
DROP TABLE IF EXISTS pdbx_reference_linked_entity_comp_link CASCADE;
DROP TABLE IF EXISTS pdbx_reference_linked_entity_link CASCADE;
DROP TABLE IF EXISTS pdbx_reference_molecule_annotation CASCADE;
DROP TABLE IF EXISTS pdbx_reference_molecule_details CASCADE;
DROP TABLE IF EXISTS pdbx_reference_molecule_features CASCADE;
DROP TABLE IF EXISTS pdbx_reference_molecule_related_structures CASCADE;
DROP TABLE IF EXISTS pdbx_reference_molecule_synonyms CASCADE;
DROP TABLE IF EXISTS pdbx_reference_publication_list CASCADE;
DROP TABLE IF EXISTS pdbx_refine CASCADE;
DROP TABLE IF EXISTS pdbx_refine_aux_file CASCADE;
DROP TABLE IF EXISTS pdbx_refine_component CASCADE;
DROP TABLE IF EXISTS pdbx_refine_ls_restr_ncs CASCADE;
DROP TABLE IF EXISTS pdbx_refine_tls_group CASCADE;
DROP TABLE IF EXISTS pdbx_refln_signal_binning CASCADE;
DROP TABLE IF EXISTS pdbx_reflns_twin CASCADE;
DROP TABLE IF EXISTS pdbx_related_exp_data_set CASCADE;
DROP TABLE IF EXISTS pdbx_remediation_atom_site_mapping CASCADE;
DROP TABLE IF EXISTS pdbx_rmch_outlier CASCADE;
DROP TABLE IF EXISTS pdbx_rms_devs_cov_by_monomer CASCADE;
DROP TABLE IF EXISTS pdbx_rms_devs_covalent CASCADE;
DROP TABLE IF EXISTS pdbx_robot_system CASCADE;
DROP TABLE IF EXISTS pdbx_seq_map_depositor_info CASCADE;
DROP TABLE IF EXISTS pdbx_sequence_annotation CASCADE;
DROP TABLE IF EXISTS pdbx_sequence_pattern CASCADE;
DROP TABLE IF EXISTS pdbx_sequence_range CASCADE;
DROP TABLE IF EXISTS pdbx_serial_crystallography_data_reduction CASCADE;
DROP TABLE IF EXISTS pdbx_serial_crystallography_measurement CASCADE;
DROP TABLE IF EXISTS pdbx_serial_crystallography_sample_delivery CASCADE;
DROP TABLE IF EXISTS pdbx_serial_crystallography_sample_delivery_fixed_target CASCADE;
DROP TABLE IF EXISTS pdbx_serial_crystallography_sample_delivery_injection CASCADE;
DROP TABLE IF EXISTS pdbx_sifts_unp_segments CASCADE;
DROP TABLE IF EXISTS pdbx_sifts_xref_db CASCADE;
DROP TABLE IF EXISTS pdbx_sifts_xref_db_segments CASCADE;
DROP TABLE IF EXISTS pdbx_soln_scatter CASCADE;
DROP TABLE IF EXISTS pdbx_soln_scatter_model CASCADE;
DROP TABLE IF EXISTS pdbx_solvent_atom_site_mapping CASCADE;
DROP TABLE IF EXISTS pdbx_solvent_info CASCADE;
DROP TABLE IF EXISTS pdbx_source CASCADE;
DROP TABLE IF EXISTS pdbx_stereochemistry CASCADE;
DROP TABLE IF EXISTS pdbx_struct_assembly_auth_classification CASCADE;
DROP TABLE IF EXISTS pdbx_struct_assembly_auth_evidence CASCADE;
DROP TABLE IF EXISTS pdbx_struct_assembly_auth_evidence_depositor_info CASCADE;
DROP TABLE IF EXISTS pdbx_struct_assembly_gen CASCADE;
DROP TABLE IF EXISTS pdbx_struct_assembly_gen_depositor_info CASCADE;
DROP TABLE IF EXISTS pdbx_struct_assembly_prop CASCADE;
DROP TABLE IF EXISTS pdbx_struct_assembly_prop_depositor_info CASCADE;
DROP TABLE IF EXISTS pdbx_struct_asym_gen CASCADE;
DROP TABLE IF EXISTS pdbx_struct_biol_func CASCADE;
DROP TABLE IF EXISTS pdbx_struct_chem_comp_diagnostics CASCADE;
DROP TABLE IF EXISTS pdbx_struct_chem_comp_feature CASCADE;
DROP TABLE IF EXISTS pdbx_struct_conn_angle CASCADE;
DROP TABLE IF EXISTS pdbx_struct_group_component_range CASCADE;
DROP TABLE IF EXISTS pdbx_struct_group_components CASCADE;
DROP TABLE IF EXISTS pdbx_struct_info CASCADE;
DROP TABLE IF EXISTS pdbx_struct_legacy_oper_list CASCADE;
DROP TABLE IF EXISTS pdbx_struct_link CASCADE;
DROP TABLE IF EXISTS pdbx_struct_mod_residue CASCADE;
DROP TABLE IF EXISTS pdbx_struct_msym_gen CASCADE;
DROP TABLE IF EXISTS pdbx_struct_ncs_virus_gen CASCADE;
DROP TABLE IF EXISTS pdbx_struct_oper_list CASCADE;
DROP TABLE IF EXISTS pdbx_struct_oper_list_depositor_info CASCADE;
DROP TABLE IF EXISTS pdbx_struct_pack_gen CASCADE;
DROP TABLE IF EXISTS pdbx_struct_ref_seq_deletion CASCADE;
DROP TABLE IF EXISTS pdbx_struct_ref_seq_depositor_info CASCADE;
DROP TABLE IF EXISTS pdbx_struct_ref_seq_dif_depositor_info CASCADE;
DROP TABLE IF EXISTS pdbx_struct_ref_seq_feature_prop CASCADE;
DROP TABLE IF EXISTS pdbx_struct_ref_seq_insertion CASCADE;
DROP TABLE IF EXISTS pdbx_struct_sheet_hbond CASCADE;
DROP TABLE IF EXISTS pdbx_struct_special_symmetry CASCADE;
DROP TABLE IF EXISTS pdbx_sugar_phosphate_geometry CASCADE;
DROP TABLE IF EXISTS pdbx_summary_flags CASCADE;
DROP TABLE IF EXISTS pdbx_supporting_exp_data_set CASCADE;
DROP TABLE IF EXISTS pdbx_tableinfo CASCADE;
DROP TABLE IF EXISTS pdbx_trna_info CASCADE;
DROP TABLE IF EXISTS pdbx_unobs_or_zero_occ_atoms CASCADE;
DROP TABLE IF EXISTS pdbx_unobs_or_zero_occ_residues CASCADE;
DROP TABLE IF EXISTS pdbx_unpair CASCADE;
DROP TABLE IF EXISTS pdbx_val_angle CASCADE;
DROP TABLE IF EXISTS pdbx_val_bond CASCADE;
DROP TABLE IF EXISTS pdbx_val_chiral CASCADE;
DROP TABLE IF EXISTS pdbx_val_contact CASCADE;
DROP TABLE IF EXISTS pdbx_val_sym_contact CASCADE;
DROP TABLE IF EXISTS pdbx_validate_chiral CASCADE;
DROP TABLE IF EXISTS pdbx_validate_close_contact CASCADE;
DROP TABLE IF EXISTS pdbx_validate_main_chain_plane CASCADE;
DROP TABLE IF EXISTS pdbx_validate_peptide_omega CASCADE;
DROP TABLE IF EXISTS pdbx_validate_planes_atom CASCADE;
DROP TABLE IF EXISTS pdbx_validate_polymer_linkage CASCADE;
DROP TABLE IF EXISTS pdbx_validate_rmsd_angle CASCADE;
DROP TABLE IF EXISTS pdbx_validate_rmsd_bond CASCADE;
DROP TABLE IF EXISTS pdbx_validate_symm_contact CASCADE;
DROP TABLE IF EXISTS pdbx_validate_torsion CASCADE;
DROP TABLE IF EXISTS pdbx_version CASCADE;
DROP TABLE IF EXISTS pdbx_view_item CASCADE;
DROP TABLE IF EXISTS pdbx_virtual_angle CASCADE;
DROP TABLE IF EXISTS pdbx_virtual_bond CASCADE;
DROP TABLE IF EXISTS pdbx_virtual_torsion CASCADE;
DROP TABLE IF EXISTS pdbx_xplor_file CASCADE;
DROP TABLE IF EXISTS phasing CASCADE;
DROP TABLE IF EXISTS "phasing_MAD" CASCADE;
DROP TABLE IF EXISTS "phasing_MAD_clust" CASCADE;
DROP TABLE IF EXISTS "phasing_MAD_ratio" CASCADE;
DROP TABLE IF EXISTS "phasing_MAD_set" CASCADE;
DROP TABLE IF EXISTS "phasing_MIR" CASCADE;
DROP TABLE IF EXISTS "phasing_MIR_der_refln" CASCADE;
DROP TABLE IF EXISTS "phasing_MIR_der_shell" CASCADE;
DROP TABLE IF EXISTS "phasing_MIR_der_site" CASCADE;
DROP TABLE IF EXISTS "phasing_MIR_shell" CASCADE;
DROP TABLE IF EXISTS phasing_averaging CASCADE;
DROP TABLE IF EXISTS phasing_isomorphous CASCADE;
DROP TABLE IF EXISTS phasing_set_refln CASCADE;
DROP TABLE IF EXISTS publ CASCADE;
DROP TABLE IF EXISTS publ_author CASCADE;
DROP TABLE IF EXISTS publ_body CASCADE;
DROP TABLE IF EXISTS publ_manuscript_incl CASCADE;
DROP TABLE IF EXISTS refine CASCADE;
DROP TABLE IF EXISTS "refine_B_iso" CASCADE;
DROP TABLE IF EXISTS refine_analyze CASCADE;
DROP TABLE IF EXISTS refine_funct_minimized CASCADE;
DROP TABLE IF EXISTS refine_hist CASCADE;
DROP TABLE IF EXISTS refine_ls_class CASCADE;
DROP TABLE IF EXISTS refine_ls_restr CASCADE;
DROP TABLE IF EXISTS refine_ls_restr_ncs CASCADE;
DROP TABLE IF EXISTS refine_ls_restr_type CASCADE;
DROP TABLE IF EXISTS refine_ls_shell CASCADE;
DROP TABLE IF EXISTS refine_occupancy CASCADE;
DROP TABLE IF EXISTS refln CASCADE;
DROP TABLE IF EXISTS refln_sys_abs CASCADE;
DROP TABLE IF EXISTS reflns CASCADE;
DROP TABLE IF EXISTS reflns_class CASCADE;
DROP TABLE IF EXISTS reflns_scale CASCADE;
DROP TABLE IF EXISTS reflns_shell CASCADE;
DROP TABLE IF EXISTS software CASCADE;
DROP TABLE IF EXISTS space_group CASCADE;
DROP TABLE IF EXISTS space_group_symop CASCADE;
DROP TABLE IF EXISTS struct CASCADE;
DROP TABLE IF EXISTS struct_biol_gen CASCADE;
DROP TABLE IF EXISTS struct_biol_keywords CASCADE;
DROP TABLE IF EXISTS struct_biol_view CASCADE;
DROP TABLE IF EXISTS struct_conf CASCADE;
DROP TABLE IF EXISTS struct_conn CASCADE;
DROP TABLE IF EXISTS struct_keywords CASCADE;
DROP TABLE IF EXISTS struct_mon_details CASCADE;
DROP TABLE IF EXISTS struct_mon_nucl CASCADE;
DROP TABLE IF EXISTS struct_mon_prot CASCADE;
DROP TABLE IF EXISTS struct_mon_prot_cis CASCADE;
DROP TABLE IF EXISTS struct_ncs_dom_lim CASCADE;
DROP TABLE IF EXISTS struct_ncs_ens_gen CASCADE;
DROP TABLE IF EXISTS struct_ref_seq_dif CASCADE;
DROP TABLE IF EXISTS struct_sheet_hbond CASCADE;
DROP TABLE IF EXISTS struct_sheet_order CASCADE;
DROP TABLE IF EXISTS struct_sheet_range CASCADE;
DROP TABLE IF EXISTS struct_sheet_topology CASCADE;
DROP TABLE IF EXISTS struct_site_gen CASCADE;
DROP TABLE IF EXISTS struct_site_keywords CASCADE;
DROP TABLE IF EXISTS struct_site_view CASCADE;
DROP TABLE IF EXISTS symmetry CASCADE;
DROP TABLE IF EXISTS symmetry_equiv CASCADE;
DROP TABLE IF EXISTS valence_param CASCADE;
DROP TABLE IF EXISTS valence_ref CASCADE;
DROP TABLE IF EXISTS atom_sites_alt_ens CASCADE;
DROP TABLE IF EXISTS audit CASCADE;
DROP TABLE IF EXISTS "database_PDB_rev" CASCADE;
DROP TABLE IF EXISTS pdbx_deposit_group CASCADE;
DROP TABLE IF EXISTS pdbx_entity_src_gen_express CASCADE;
DROP TABLE IF EXISTS pdbx_entity_src_gen_prod_other CASCADE;
DROP TABLE IF EXISTS pdbx_linked_entity_list CASCADE;
DROP TABLE IF EXISTS pdbx_reference_entity_list CASCADE;
DROP TABLE IF EXISTS pdbx_struct_ref_seq_feature CASCADE;
DROP TABLE IF EXISTS pdbx_validate_planes CASCADE;
DROP TABLE IF EXISTS pdbx_view_category CASCADE;
DROP TABLE IF EXISTS struct_conf_type CASCADE;
DROP TABLE IF EXISTS struct_conn_type CASCADE;
DROP TABLE IF EXISTS struct_ncs_dom CASCADE;
DROP TABLE IF EXISTS struct_ref_seq CASCADE;
DROP TABLE IF EXISTS atom_sites_alt CASCADE;
DROP TABLE IF EXISTS chemical_conn_atom CASCADE;
DROP TABLE IF EXISTS citation CASCADE;
DROP TABLE IF EXISTS diffrn_scan CASCADE;
DROP TABLE IF EXISTS entity_poly_seq CASCADE;
DROP TABLE IF EXISTS pdbx_chem_comp_import CASCADE;
DROP TABLE IF EXISTS pdbx_domain CASCADE;
DROP TABLE IF EXISTS pdbx_entity_src_gen_clone CASCADE;
DROP TABLE IF EXISTS pdbx_reference_entity_poly CASCADE;
DROP TABLE IF EXISTS pdbx_reference_linked_entity_comp_list CASCADE;
DROP TABLE IF EXISTS pdbx_reference_molecule_list CASCADE;
DROP TABLE IF EXISTS pdbx_refine_tls CASCADE;
DROP TABLE IF EXISTS pdbx_struct_assembly_depositor_info CASCADE;
DROP TABLE IF EXISTS pdbx_struct_entity_inst CASCADE;
DROP TABLE IF EXISTS pdbx_struct_group_list CASCADE;
DROP TABLE IF EXISTS pdbx_view_category_group CASCADE;
DROP TABLE IF EXISTS struct_ncs_oper CASCADE;
DROP TABLE IF EXISTS struct_ref CASCADE;
DROP TABLE IF EXISTS diffrn_data_frame CASCADE;
DROP TABLE IF EXISTS entity_poly CASCADE;
DROP TABLE IF EXISTS pdbx_linked_entity CASCADE;
DROP TABLE IF EXISTS pdbx_reference_linked_entity CASCADE;
DROP TABLE IF EXISTS pdbx_struct_assembly CASCADE;
DROP TABLE IF EXISTS "phasing_MAD_expt" CASCADE;
DROP TABLE IF EXISTS "phasing_MIR_der" CASCADE;
DROP TABLE IF EXISTS struct_ncs_ens CASCADE;
DROP TABLE IF EXISTS struct_site CASCADE;
DROP TABLE IF EXISTS em_tomography_specimen CASCADE;
DROP TABLE IF EXISTS pdbx_audit_revision_history CASCADE;
DROP TABLE IF EXISTS pdbx_chem_comp_model CASCADE;
DROP TABLE IF EXISTS pdbx_reference_molecule CASCADE;
DROP TABLE IF EXISTS pdbx_reference_molecule_family CASCADE;
DROP TABLE IF EXISTS array_structure CASCADE;
DROP TABLE IF EXISTS atom_type CASCADE;
DROP TABLE IF EXISTS chem_comp_atom CASCADE;
DROP TABLE IF EXISTS pdbx_construct CASCADE;
DROP TABLE IF EXISTS struct_sheet CASCADE;
DROP TABLE IF EXISTS struct_biol CASCADE;
DROP TABLE IF EXISTS chem_link CASCADE;
DROP TABLE IF EXISTS phasing_set CASCADE;
DROP TABLE IF EXISTS em_entity_assembly CASCADE;
DROP TABLE IF EXISTS pdbx_buffer CASCADE;
DROP TABLE IF EXISTS struct_asym CASCADE;
DROP TABLE IF EXISTS diffrn CASCADE;
DROP TABLE IF EXISTS exptl_crystal CASCADE;
DROP TABLE IF EXISTS chem_comp CASCADE;
DROP TABLE IF EXISTS entity CASCADE;
DROP TABLE IF EXISTS entry CASCADE;
--
-- (quoted from entryType)
-- 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. Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277].
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE entry (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"pdbx_DOI" TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from entityType)
-- 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. The enzymatically competent form of HIV protease is a dimer. This entity corresponds to one monomer of an active dimer. 10916 polymer 762 non-polymer 18 water
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_entity_pdbx_formula_weight_exptl_method CASCADE;
CREATE TYPE ENUM_entity_pdbx_formula_weight_exptl_method AS ENUM ( 'MASS SPEC' );
DROP TYPE IF EXISTS ENUM_entity_src_method CASCADE;
CREATE TYPE ENUM_entity_src_method AS ENUM ( 'nat', 'man', 'syn' );
DROP TYPE IF EXISTS ENUM_entity_type CASCADE;
CREATE TYPE ENUM_entity_type AS ENUM ( 'polymer', 'non-polymer', 'macrolide', 'water', 'branched' );
CREATE TABLE entity (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
-- xsd:restriction/xsd:minInclusive="1.0"
formula_weight DECIMAL CHECK ( formula_weight >= 1.0 ) ,
pdbx_description TEXT ,
pdbx_ec TEXT ,
pdbx_entities_per_biological_unit DECIMAL ,
-- xsd:restriction/xsd:minInclusive="1.0"
pdbx_formula_weight_exptl DECIMAL CHECK ( pdbx_formula_weight_exptl >= 1.0 ) ,
pdbx_formula_weight_exptl_method ENUM_entity_pdbx_formula_weight_exptl_method ,
pdbx_fragment TEXT ,
pdbx_modification TEXT ,
pdbx_mutation TEXT ,
pdbx_number_of_molecules INTEGER ,
pdbx_parent_entity_id TEXT ,
pdbx_target_id TEXT ,
src_method ENUM_entity_src_method ,
type ENUM_entity_type ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from chem_compType)
-- 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. 1987 Protin/Prolsq Ideals file phenylalanine 1987 Protin/Prolsq Ideals file alanine
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_chem_comp_mon_nstd_flag CASCADE;
CREATE TYPE ENUM_chem_comp_mon_nstd_flag AS ENUM ( 'no', 'n', 'yes', 'y' );
DROP TYPE IF EXISTS ENUM_chem_comp_pdbx_comp_type CASCADE;
CREATE TYPE ENUM_chem_comp_pdbx_comp_type AS ENUM ( 'solvent', 'organic ligand', 'inorganic ligand', 'organometalic ligand', 'metal cation' );
DROP TYPE IF EXISTS ENUM_chem_comp_pdbx_ideal_coordinates_missing_flag CASCADE;
CREATE TYPE ENUM_chem_comp_pdbx_ideal_coordinates_missing_flag AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_chem_comp_pdbx_model_coordinates_missing_flag CASCADE;
CREATE TYPE ENUM_chem_comp_pdbx_model_coordinates_missing_flag AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_chem_comp_pdbx_pcm CASCADE;
CREATE TYPE ENUM_chem_comp_pdbx_pcm AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_chem_comp_pdbx_processing_site CASCADE;
CREATE TYPE ENUM_chem_comp_pdbx_processing_site AS ENUM ( 'PDBE', 'EBI', 'PDBJ', 'PDBC', 'RCSB' );
DROP TYPE IF EXISTS ENUM_chem_comp_pdbx_release_status CASCADE;
CREATE TYPE ENUM_chem_comp_pdbx_release_status AS ENUM ( 'REL', 'HOLD', 'HPUB', 'OBS', 'DEL', 'REF_ONLY' );
DROP TYPE IF EXISTS ENUM_chem_comp_type CASCADE;
CREATE TYPE ENUM_chem_comp_type AS ENUM ( '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' );
CREATE TABLE chem_comp (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
formula TEXT ,
-- xsd:restriction/xsd:minInclusive="1.0"
formula_weight DECIMAL CHECK ( formula_weight >= 1.0 ) ,
model_details TEXT ,
model_erf TEXT ,
model_source TEXT ,
mon_nstd_class TEXT ,
mon_nstd_details TEXT ,
mon_nstd_flag ENUM_chem_comp_mon_nstd_flag ,
mon_nstd_parent TEXT ,
mon_nstd_parent_comp_id TEXT ,
name TEXT ,
-- xsd:restriction/xsd:minInclusive="1"
number_atoms_all INTEGER CHECK ( number_atoms_all >= 1 ) ,
-- xsd:restriction/xsd:minInclusive="1"
number_atoms_nh INTEGER CHECK ( number_atoms_nh >= 1 ) ,
one_letter_code TEXT ,
pdbx_ambiguous_flag TEXT ,
pdbx_casnum TEXT ,
pdbx_class_1 TEXT ,
pdbx_class_2 TEXT ,
pdbx_comp_type ENUM_chem_comp_pdbx_comp_type ,
pdbx_component_no INTEGER ,
pdbx_formal_charge INTEGER ,
pdbx_ideal_coordinates_details TEXT ,
pdbx_ideal_coordinates_missing_flag ENUM_chem_comp_pdbx_ideal_coordinates_missing_flag ,
-- map XSD date (xsd:date) to SQL DATE
pdbx_initial_date DATE ,
pdbx_model_coordinates_db_code TEXT ,
pdbx_model_coordinates_details TEXT ,
pdbx_model_coordinates_missing_flag ENUM_chem_comp_pdbx_model_coordinates_missing_flag ,
pdbx_modification_details TEXT ,
-- map XSD date (xsd:date) to SQL DATE
pdbx_modified_date DATE ,
pdbx_nscnum TEXT ,
pdbx_number_subcomponents INTEGER ,
pdbx_pcm ENUM_chem_comp_pdbx_pcm ,
pdbx_processing_site ENUM_chem_comp_pdbx_processing_site ,
pdbx_release_status ENUM_chem_comp_pdbx_release_status ,
pdbx_replaced_by TEXT ,
pdbx_replaces TEXT ,
pdbx_reserved_name TEXT ,
pdbx_smiles TEXT ,
pdbx_status TEXT ,
pdbx_subcomponent_list TEXT ,
pdbx_synonyms TEXT ,
pdbx_type TEXT ,
-- xsd:restriction/xsd:maxInclusive="1"
-- xsd:restriction/xsd:minInclusive="0"
pdbx_type_modified INTEGER CHECK ( pdbx_type_modified >= 0 AND pdbx_type_modified <= 1 ) ,
three_letter_code TEXT ,
type ENUM_chem_comp_type ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from exptl_crystalType)
-- 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. 202 pale yellow 1.01 1.113 1.11 294.5 neutral buoyancy 0.15 hexagonal rod, uncut hanging drop, crystal soaked in 10% ethylene glycol for 10 h, then placed in nylon loop at data collection time 0.30 0.20 0.05 0.025 Example 2 - using separate items to define upper and lower limits for a value. 2.5 5.0 Example 3 - here the density was measured at some unspecified temperature below room temperature. 300
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_exptl_crystal_colour_lustre CASCADE;
CREATE TYPE ENUM_exptl_crystal_colour_lustre AS ENUM ( 'metallic', 'dull', 'clear' );
DROP TYPE IF EXISTS ENUM_exptl_crystal_colour_modifier CASCADE;
CREATE TYPE ENUM_exptl_crystal_colour_modifier AS ENUM ( 'light', 'dark', 'whitish', 'blackish', 'grayish', 'brownish', 'reddish', 'pinkish', 'orangish', 'yellowish', 'greenish', 'bluish' );
DROP TYPE IF EXISTS ENUM_exptl_crystal_colour_primary CASCADE;
CREATE TYPE ENUM_exptl_crystal_colour_primary AS ENUM ( 'colourless', 'white', 'black', 'gray', 'brown', 'red', 'pink', 'orange', 'yellow', 'green', 'blue', 'violet' );
DROP TYPE IF EXISTS ENUM_exptl_crystal_pdbx_crystal_image CASCADE;
CREATE TYPE ENUM_exptl_crystal_pdbx_crystal_image AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_exptl_crystal_pdbx_x_ray_image CASCADE;
CREATE TYPE ENUM_exptl_crystal_pdbx_x_ray_image AS ENUM ( 'Y', 'N' );
CREATE TABLE exptl_crystal (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:minInclusive="1"
"F_000" INTEGER CHECK ( "F_000" >= 1 ) ,
colour TEXT ,
colour_lustre ENUM_exptl_crystal_colour_lustre ,
colour_modifier ENUM_exptl_crystal_colour_modifier ,
colour_primary ENUM_exptl_crystal_colour_primary ,
"density_Matthews" DECIMAL ,
-- xsd:restriction/xsd:minInclusive="0.0"
density_diffrn DECIMAL CHECK ( density_diffrn >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
density_meas DECIMAL CHECK ( density_meas >= 0.0 ) ,
-- omit an attribute having a fixed value: @units="megagrams_per_cubic_metre"
density_meas_esd DECIMAL ,
-- xsd:restriction/xsd:minInclusive="0.0"
density_meas_gt DECIMAL CHECK ( density_meas_gt >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
density_meas_lt DECIMAL CHECK ( density_meas_lt >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
density_meas_temp DECIMAL CHECK ( density_meas_temp >= 0.0 ) ,
-- omit an attribute having a fixed value: @units="kelvins"
density_meas_temp_esd DECIMAL ,
-- xsd:restriction/xsd:minInclusive="0.0"
density_meas_temp_gt DECIMAL CHECK ( density_meas_temp_gt >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
density_meas_temp_lt DECIMAL CHECK ( density_meas_temp_lt >= 0.0 ) ,
density_method TEXT ,
-- xsd:restriction/xsd:maxInclusive="100.0"
-- xsd:restriction/xsd:minInclusive="0.0"
density_percent_sol DECIMAL CHECK ( density_percent_sol >= 0.0 AND density_percent_sol <= 100.0 ) ,
description TEXT ,
-- omit an attribute having a fixed value: @units="hours"
pdbx_crystal_diffrn_lifetime DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms"
pdbx_crystal_diffrn_limit DECIMAL ,
-- omit an attribute having a fixed value: @units="millimetres"
pdbx_crystal_direction_1 DECIMAL ,
-- omit an attribute having a fixed value: @units="millimetres"
pdbx_crystal_direction_2 DECIMAL ,
-- omit an attribute having a fixed value: @units="millimetres"
pdbx_crystal_direction_3 DECIMAL ,
pdbx_crystal_image ENUM_exptl_crystal_pdbx_crystal_image ,
pdbx_crystal_image_format TEXT ,
pdbx_crystal_image_url TEXT ,
-- xsd:restriction/xsd:minInclusive="0"
pdbx_mosaic_block_size DECIMAL CHECK ( pdbx_mosaic_block_size >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
pdbx_mosaic_block_size_esd DECIMAL CHECK ( pdbx_mosaic_block_size_esd >= 0 ) ,
pdbx_mosaic_method TEXT ,
-- xsd:restriction/xsd:minInclusive="0"
pdbx_mosaicity DECIMAL CHECK ( pdbx_mosaicity >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
pdbx_mosaicity_esd DECIMAL CHECK ( pdbx_mosaicity_esd >= 0 ) ,
"pdbx_x-ray_image" ENUM_exptl_crystal_pdbx_x_ray_image ,
"pdbx_x-ray_image_type" TEXT ,
preparation TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
size_max DECIMAL CHECK ( size_max >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
size_mid DECIMAL CHECK ( size_mid >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
size_min DECIMAL CHECK ( size_min >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
size_rad DECIMAL CHECK ( size_rad >= 0.0 ) ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from diffrnType)
-- 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. Mother liquor from the reservoir of the vapor diffusion experiment, mounted in room air 293.0 0.7 mm glass capillary, sealed with dental wax Equilibrated in rotating anode radiation enclosure for 18 hours prior to beginning of data collection Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. 293 \q scan width (1.0 + 0.14tan\q)\%, \q scan rate 1.2\% per min. Background counts for 5 sec on each side every scan.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE diffrn (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
ambient_environment TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
ambient_pressure DECIMAL CHECK ( ambient_pressure >= 0.0 ) ,
-- omit an attribute having a fixed value: @units="kilopascals"
ambient_pressure_esd DECIMAL ,
-- xsd:restriction/xsd:minInclusive="0.0"
ambient_pressure_gt DECIMAL CHECK ( ambient_pressure_gt >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
ambient_pressure_lt DECIMAL CHECK ( ambient_pressure_lt >= 0.0 ) ,
-- xsd:restriction/xsd:maxInclusive="450.0"
-- xsd:restriction/xsd:minInclusive="0.0"
ambient_temp DECIMAL CHECK ( ambient_temp >= 0.0 AND ambient_temp <= 450.0 ) ,
ambient_temp_details TEXT ,
-- omit an attribute having a fixed value: @units="kelvins"
ambient_temp_esd DECIMAL ,
-- xsd:restriction/xsd:minInclusive="0.0"
ambient_temp_gt DECIMAL CHECK ( ambient_temp_gt >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
ambient_temp_lt DECIMAL CHECK ( ambient_temp_lt >= 0.0 ) ,
crystal_id TEXT ,
crystal_support TEXT ,
crystal_treatment TEXT ,
details TEXT ,
pdbx_serial_crystal_experiment TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from em_entity_assemblyType)
-- Data items in the EM_ENTITY_ASSEMBLY category record details about each component of the complex. Example 1 -- based on PDB entry 1C2W 50S Ribosomal Subunit 0 RIBOSOME Example 2 -- based on PDB entry 3IY7 Fab fragment from MAb F interacting with feline panleukopenia virus (FPV) 0 COMPLEX feline panleukopenia virus 1 FPV VIRUS Fab fragment from Mab F 1 Fab COMPLEX
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_em_entity_assembly_chimera CASCADE;
CREATE TYPE ENUM_em_entity_assembly_chimera AS ENUM ( 'YES', 'NO' );
DROP TYPE IF EXISTS ENUM_em_entity_assembly_ebi_engineered CASCADE;
CREATE TYPE ENUM_em_entity_assembly_ebi_engineered AS ENUM ( 'YES', 'NO' );
DROP TYPE IF EXISTS ENUM_em_entity_assembly_mutant_flag CASCADE;
CREATE TYPE ENUM_em_entity_assembly_mutant_flag AS ENUM ( 'YES', 'NO' );
DROP TYPE IF EXISTS ENUM_em_entity_assembly_source CASCADE;
CREATE TYPE ENUM_em_entity_assembly_source AS ENUM ( 'NATURAL', 'RECOMBINANT', 'MULTIPLE SOURCES', 'SYNTHETIC' );
CREATE TABLE em_entity_assembly (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
assembly_id TEXT ,
chimera ENUM_em_entity_assembly_chimera ,
details TEXT ,
ebi_cell TEXT ,
ebi_cellular_location TEXT ,
ebi_engineered ENUM_em_entity_assembly_ebi_engineered ,
ebi_expression_system TEXT ,
ebi_expression_system_plasmid TEXT ,
ebi_organelle TEXT ,
ebi_organism_common TEXT ,
ebi_organism_scientific TEXT ,
ebi_strain TEXT ,
ebi_tissue TEXT ,
entity_id_list TEXT ,
go_id TEXT ,
ipr_id TEXT ,
mutant_flag ENUM_em_entity_assembly_mutant_flag ,
name TEXT ,
number_of_copies INTEGER ,
oligomeric_details TEXT ,
-- xsd:restriction/xsd:minInclusive="0"
parent_id INTEGER CHECK ( parent_id >= 0 ) ,
source ENUM_em_entity_assembly_source ,
synonym TEXT ,
type TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from pdbx_bufferType)
-- Data items in the PDBX_BUFFER category record details of the sample buffer.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_buffer (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
name TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from struct_asymType)
-- 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. one monomer of the dimeric enzyme 1 one monomer of the dimeric enzyme 1 one partially occupied position for the inhibitor 2 one partially occupied position for the inhibitor 2
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_struct_asym_pdbx_blank_PDB_chainid_flag CASCADE;
CREATE TYPE ENUM_struct_asym_pdbx_blank_PDB_chainid_flag AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_struct_asym_pdbx_type CASCADE;
CREATE TYPE ENUM_struct_asym_pdbx_type AS ENUM ( 'ATOMN', 'ATOMP', 'ATOMS', 'HETAD', 'HETAS', 'HETAI', 'HETAIN', 'HETAC', 'HETIC' );
CREATE TABLE struct_asym (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
entity_id TEXT ,
"pdbx_PDB_id" TEXT ,
pdbx_alt_id TEXT ,
"pdbx_blank_PDB_chainid_flag" ENUM_struct_asym_pdbx_blank_PDB_chainid_flag ,
pdbx_fraction_per_asym_unit TEXT ,
pdbx_missing_num_begin_of_chain_in_seqres INTEGER ,
pdbx_missing_num_begin_of_chain_not_in_seqres INTEGER ,
pdbx_missing_num_end_of_chain_not_in_seqres INTEGER ,
pdbx_modified TEXT ,
pdbx_order INTEGER ,
pdbx_type ENUM_struct_asym_pdbx_type ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from chem_linkType)
-- Data items in the CHEM_LINK category give details about the links between chemical components.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE chem_link (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from phasing_setType)
-- 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. 90.0 90.0 90.0 38.63 38.63 82.88 RXII image plate 1.5145
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE phasing_set (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:maxInclusive="180.0"
-- xsd:restriction/xsd:minInclusive="0.0"
cell_angle_alpha DECIMAL CHECK ( cell_angle_alpha >= 0.0 AND cell_angle_alpha <= 180.0 ) ,
-- xsd:restriction/xsd:maxInclusive="180.0"
-- xsd:restriction/xsd:minInclusive="0.0"
cell_angle_beta DECIMAL CHECK ( cell_angle_beta >= 0.0 AND cell_angle_beta <= 180.0 ) ,
-- xsd:restriction/xsd:maxInclusive="180.0"
-- xsd:restriction/xsd:minInclusive="0.0"
cell_angle_gamma DECIMAL CHECK ( cell_angle_gamma >= 0.0 AND cell_angle_gamma <= 180.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
cell_length_a DECIMAL CHECK ( cell_length_a >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
cell_length_b DECIMAL CHECK ( cell_length_b >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
cell_length_c DECIMAL CHECK ( cell_length_c >= 0.0 ) ,
detector_specific TEXT ,
detector_type TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
pdbx_d_res_high DECIMAL CHECK ( pdbx_d_res_high >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
pdbx_d_res_low DECIMAL CHECK ( pdbx_d_res_low >= 0.0 ) ,
pdbx_temp_details TEXT ,
radiation_source_specific TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
radiation_wavelength DECIMAL CHECK ( radiation_wavelength >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
temp DECIMAL CHECK ( temp >= 0.0 ) ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from struct_biolType)
-- 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. significant deviations from twofold symmetry exist in this dimeric enzyme 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. 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_struct_biol_pdbx_aggregation_state CASCADE;
CREATE TYPE ENUM_struct_biol_pdbx_aggregation_state AS ENUM ( 'MONOMER', 'DIMER', 'TRIMER', 'TETRAMER', 'HEXAMER', 'MORE' );
CREATE TABLE struct_biol (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
pdbx_aggregation_state ENUM_struct_biol_pdbx_aggregation_state ,
pdbx_assembly_method TEXT ,
-- xsd:restriction/xsd:minInclusive="1.0"
pdbx_formula_weight DECIMAL CHECK ( pdbx_formula_weight >= 1.0 ) ,
pdbx_formula_weight_method TEXT ,
pdbx_parent_biol_id TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from array_structureType)
-- 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. little_endian none unsigned 16-bit integer
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_array_structure_byte_order CASCADE;
CREATE TYPE ENUM_array_structure_byte_order AS ENUM ( 'big_endian', 'little_endian' );
DROP TYPE IF EXISTS ENUM_array_structure_compression_type CASCADE;
CREATE TYPE ENUM_array_structure_compression_type AS ENUM ( 'byte_offset', 'canonical', 'nibble_offset', 'none', 'packed', 'packed_v2' );
DROP TYPE IF EXISTS ENUM_array_structure_compression_type_flag CASCADE;
CREATE TYPE ENUM_array_structure_compression_type_flag AS ENUM ( 'uncorrelated_sections', 'flat' );
DROP TYPE IF EXISTS ENUM_array_structure_encoding_type CASCADE;
CREATE TYPE ENUM_array_structure_encoding_type AS ENUM ( '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' );
CREATE TABLE array_structure (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
byte_order ENUM_array_structure_byte_order ,
compression_type ENUM_array_structure_compression_type ,
compression_type_flag ENUM_array_structure_compression_type_flag ,
encoding_type ENUM_array_structure_encoding_type ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from atom_typeType)
-- 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. 0 2.31000 1.58860 1.02000 0.865000 20.8439 0.568700 10.2075 51.6512 0.21560 0 12.2126 3.13220 2.01250 1.166300 0.005700 9.893300 28.9975 0.582600 -11.529 0 3.04850 2.28680 1.54630 0.867000 13.2771 5.70110 0.323900 32.9089 0.250800 0 6.90530 5.20340 1.58630 1.43790 1.46790 22.2151 56.1720 0.253600 0.866900 -1 18.2915 7.20840 6.53370 2.33860 0.006600 1.17170 19.5424 60.4486 -16.378 Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. 72 0 .009 .017 International_Tables_Vol_IV_Table_2.2B 100 0 0 0 International_Tables_Vol_IV_Table_2.2B 12 0 .032 .047 International_Tables_Vol_IV_Table_2.2B 4 0 .018 .029 International_Tables_Vol_IV_Table_2.2B
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE atom_type (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
analytical_mass_percent DECIMAL CHECK ( analytical_mass_percent >= 0.0 ) ,
description TEXT ,
-- xsd:restriction/xsd:minInclusive="0"
number_in_cell INTEGER CHECK ( number_in_cell >= 0 ) ,
-- xsd:restriction/xsd:maxInclusive="8"
-- xsd:restriction/xsd:minInclusive="-8"
oxidation_number INTEGER CHECK ( oxidation_number >= -8 AND oxidation_number <= 8 ) ,
"pdbx_N_electrons" INTEGER ,
"pdbx_scat_Cromer_Mann_a5" DECIMAL ,
"pdbx_scat_Cromer_Mann_a6" DECIMAL ,
"pdbx_scat_Cromer_Mann_b5" DECIMAL ,
"pdbx_scat_Cromer_Mann_b6" DECIMAL ,
"pdbx_scat_Z" INTEGER ,
-- xsd:restriction/xsd:maxInclusive="5.0"
-- xsd:restriction/xsd:minInclusive="0.0"
radius_bond DECIMAL CHECK ( radius_bond >= 0.0 AND radius_bond <= 5.0 ) ,
-- xsd:restriction/xsd:maxInclusive="5.0"
-- xsd:restriction/xsd:minInclusive="0.0"
radius_contact DECIMAL CHECK ( radius_contact >= 0.0 AND radius_contact <= 5.0 ) ,
"scat_Cromer_Mann_a1" DECIMAL ,
"scat_Cromer_Mann_a2" DECIMAL ,
"scat_Cromer_Mann_a3" DECIMAL ,
"scat_Cromer_Mann_a4" DECIMAL ,
"scat_Cromer_Mann_b1" DECIMAL ,
"scat_Cromer_Mann_b2" DECIMAL ,
"scat_Cromer_Mann_b3" DECIMAL ,
"scat_Cromer_Mann_b4" DECIMAL ,
"scat_Cromer_Mann_c" DECIMAL ,
scat_dispersion_imag DECIMAL ,
scat_dispersion_real DECIMAL ,
scat_dispersion_source TEXT ,
-- omit an attribute having a fixed value: @units="femtometres"
scat_length_neutron TEXT ,
scat_source TEXT ,
scat_versus_stol_list TEXT ,
-- ATTRIBUTE
symbol TEXT NOT NULL
);
--
-- (quoted from chem_comp_atomType)
-- 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. 1.20134 0.84658 0.00000 main N 0.00000 0.00000 0.00000 main C -1.25029 0.88107 0.00000 main C -2.18525 0.66029 -0.78409 main O 0.00662 -1.03603 1.11081 side C 0.03254 -0.49711 2.50951 side C -1.15813 -0.12084 3.13467 side C -1.15720 0.38038 4.42732 side C 0.05385 0.51332 5.11032 side C 1.26137 0.11613 4.50975 side C 1.23668 -0.38351 3.20288 side C 1.20134 0.84658 0.00000 main N 0.00000 0.00000 0.00000 main C -1.25029 0.88107 0.00000 main C -2.18525 0.66029 -0.78409 main O 0.05260 -0.99339 1.17429 side C -0.13288 -0.31545 2.52668 side C -0.94265 -2.12930 0.99811 side C
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_chem_comp_atom_pdbx_aromatic_flag CASCADE;
CREATE TYPE ENUM_chem_comp_atom_pdbx_aromatic_flag AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_chem_comp_atom_pdbx_backbone_atom_flag CASCADE;
CREATE TYPE ENUM_chem_comp_atom_pdbx_backbone_atom_flag AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_chem_comp_atom_pdbx_c_terminal_atom_flag CASCADE;
CREATE TYPE ENUM_chem_comp_atom_pdbx_c_terminal_atom_flag AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_chem_comp_atom_pdbx_leaving_atom_flag CASCADE;
CREATE TYPE ENUM_chem_comp_atom_pdbx_leaving_atom_flag AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_chem_comp_atom_pdbx_n_terminal_atom_flag CASCADE;
CREATE TYPE ENUM_chem_comp_atom_pdbx_n_terminal_atom_flag AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_chem_comp_atom_pdbx_polymer_type CASCADE;
CREATE TYPE ENUM_chem_comp_atom_pdbx_polymer_type AS ENUM ( 'polymer', 'non-polymer' );
DROP TYPE IF EXISTS ENUM_chem_comp_atom_pdbx_stereo_config CASCADE;
CREATE TYPE ENUM_chem_comp_atom_pdbx_stereo_config AS ENUM ( 'R', 'S', 'N' );
DROP TYPE IF EXISTS ENUM_chem_comp_atom_substruct_code CASCADE;
CREATE TYPE ENUM_chem_comp_atom_substruct_code AS ENUM ( 'main', 'side', 'base', 'phos', 'sugar', 'none' );
CREATE TABLE chem_comp_atom (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
alt_atom_id TEXT ,
-- xsd:restriction/xsd:maxInclusive="8"
-- xsd:restriction/xsd:minInclusive="-8"
charge INTEGER CHECK ( charge >= -8 AND charge <= 8 ) ,
-- omit an attribute having a fixed value: @units="angstroms"
"model_Cartn_x" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms"
"model_Cartn_x_esd" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms"
"model_Cartn_y" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms"
"model_Cartn_y_esd" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms"
"model_Cartn_z" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms"
"model_Cartn_z_esd" DECIMAL ,
partial_charge DECIMAL ,
pdbx_align INTEGER ,
pdbx_alt_atom_id TEXT ,
pdbx_alt_comp_id TEXT ,
pdbx_aromatic_flag ENUM_chem_comp_atom_pdbx_aromatic_flag ,
pdbx_backbone_atom_flag ENUM_chem_comp_atom_pdbx_backbone_atom_flag ,
pdbx_c_terminal_atom_flag ENUM_chem_comp_atom_pdbx_c_terminal_atom_flag ,
pdbx_component_atom_id TEXT ,
pdbx_component_comp_id TEXT ,
pdbx_component_entity_id INTEGER ,
pdbx_component_id INTEGER ,
pdbx_leaving_atom_flag ENUM_chem_comp_atom_pdbx_leaving_atom_flag ,
-- omit an attribute having a fixed value: @units="angstroms"
"pdbx_model_Cartn_x_ideal" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms"
"pdbx_model_Cartn_y_ideal" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms"
"pdbx_model_Cartn_z_ideal" DECIMAL ,
pdbx_n_terminal_atom_flag ENUM_chem_comp_atom_pdbx_n_terminal_atom_flag ,
pdbx_ordinal INTEGER ,
pdbx_polymer_type ENUM_chem_comp_atom_pdbx_polymer_type ,
pdbx_ref_id TEXT ,
pdbx_residue_numbering INTEGER ,
pdbx_stereo_config ENUM_chem_comp_atom_pdbx_stereo_config ,
pdbx_stnd_atom_id TEXT ,
substruct_code ENUM_chem_comp_atom_substruct_code ,
type_symbol TEXT ,
-- ATTRIBUTE
atom_id TEXT NOT NULL ,
-- ATTRIBUTE
comp_id TEXT NOT NULL
);
--
-- (quoted from pdbx_constructType)
-- 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 1 111000111 gatgctgtag gcataggctt ggttatgccg gtactgccgg gcctcttgcg ggatatcgtc gctcaaggcg cactcccgtt ctggataatg ttttttgcgc cgacatcata acggttctgg caaatattct gaaatgagct gttgacaatt aatcatcgat aagcttcttg # - - - - data truncated for brevity - - - - DNA
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_construct_class CASCADE;
CREATE TYPE ENUM_pdbx_construct_class AS ENUM ( 'plasmid', 'protein', 'insert', 'primer', 'transcript' );
DROP TYPE IF EXISTS ENUM_pdbx_construct_type CASCADE;
CREATE TYPE ENUM_pdbx_construct_type AS ENUM ( 'DNA', 'RNA', 'cDNA', 'mRNA', 'tRNA', 'protein' );
CREATE TABLE pdbx_construct (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
class ENUM_pdbx_construct_class ,
date TEXT ,
details TEXT ,
entity_id TEXT ,
entry_id TEXT ,
name TEXT ,
organisation TEXT ,
robot_id TEXT ,
seq TEXT ,
type ENUM_pdbx_construct_type ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from struct_sheetType)
-- 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 / \ / \ / \ / \ / \ 8 beta-barrel 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 strand_d is in two pieces 5 five stranded, mixed-sense
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE struct_sheet (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
number_strands INTEGER ,
type TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from em_tomography_specimenType)
-- Description specimen preparation for imaging using tomography.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_em_tomography_specimen_fiducial_markers CASCADE;
CREATE TYPE ENUM_em_tomography_specimen_fiducial_markers AS ENUM ( 'YES', 'NO' );
DROP TYPE IF EXISTS ENUM_em_tomography_specimen_high_pressure_freezing CASCADE;
CREATE TYPE ENUM_em_tomography_specimen_high_pressure_freezing AS ENUM ( 'YES', 'NO' );
DROP TYPE IF EXISTS ENUM_em_tomography_specimen_sectioning CASCADE;
CREATE TYPE ENUM_em_tomography_specimen_sectioning AS ENUM ( 'NO SECTIONING', 'ULTRAMICROTOMY', 'FOCUSED ION BEAM' );
CREATE TABLE em_tomography_specimen (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
cryo_protectant TEXT ,
details TEXT ,
fiducial_markers ENUM_em_tomography_specimen_fiducial_markers ,
high_pressure_freezing ENUM_em_tomography_specimen_high_pressure_freezing ,
sectioning ENUM_em_tomography_specimen_sectioning ,
specimen_id TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from pdbx_audit_revision_historyType)
-- Data items in the PDBX_AUDIT_REVISION_HISTORY category record the revision history for a data entry. Example 1 D_123456789 4 1 0 2017-03-01 D_123456789 6 1 1 2017-03-08
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_audit_revision_history_data_content_type CASCADE;
CREATE TYPE ENUM_pdbx_audit_revision_history_data_content_type AS ENUM ( 'Structure model', 'NMR restraints', 'NMR shifts', 'Structure factors', 'Chemical component' );
CREATE TABLE pdbx_audit_revision_history (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
internal_deposition_id TEXT ,
internal_version INTEGER ,
major_revision INTEGER ,
minor_revision INTEGER ,
-- map XSD date (xsd:date) to SQL DATE
revision_date DATE ,
-- ATTRIBUTE
data_content_type ENUM_pdbx_audit_revision_history_data_content_type NOT NULL ,
-- ATTRIBUTE
ordinal INTEGER NOT NULL
);
--
-- (quoted from pdbx_chem_comp_modelType)
-- Data items in the PDBX_CHEM_COMP_MODEL category give details about each of the chemical component model instances. Example 1 - ZZV
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_chem_comp_model (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
comp_id TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from pdbx_reference_moleculeType)
-- Data items in the PDBX_REFERENCE_MOLECULE category record reference information about small polymer molecules. Example: 1 Actinomycin polypeptide antibiotic C62 H86 N12 O16 1255.5 Actinomycin D Antitumor Antibiotic polypeptide antibiotic Actinomycin C Antitumor Antibiotic polypeptide antibiotic C63 H88 N12 O16 1269.5 Actinomycin C2 Antitumor Antibiotic polypeptide antibiotic C64 H90 N12 O16 1283.5 Actinomycin C3 Antitumor Antibiotic polypeptide antibiotic C62 H86 N12 O17 1271.5 Actinomycin X0 beta Antitumor Antibiotic polypeptide antibiotic C62 H85 F N12 O16 1273.49 8-Fluoro-Actinomycin D Antitumor Antibiotic polypeptide antibiotic C62 H84 N12 O17 1269.4 Actinomycin X2 Antitumor Antibiotic polypeptide antibiotic C62 H84 N12 O19 1301.5 Actinomycin Z1 Antitumor Antibiotic polypeptide antibiotic C62 H83 Cl N12 O18 1319.845 Actinomycin Z3 Antitumor Antibiotic polypeptide antibiotic C62 H87 N13 O16 1270.43 7-AminoActinomycin Antitumor Antibiotic polypeptide antibiotic C61 H85 N13 O16 1256.4051 N8-Actinomycin D Antitumor Antibiotic
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_reference_molecule_class CASCADE;
CREATE TYPE ENUM_pdbx_reference_molecule_class AS ENUM ( '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' );
DROP TYPE IF EXISTS ENUM_pdbx_reference_molecule_release_status CASCADE;
CREATE TYPE ENUM_pdbx_reference_molecule_release_status AS ENUM ( 'REL', 'HOLD', 'OBS', 'WAIT' );
DROP TYPE IF EXISTS ENUM_pdbx_reference_molecule_represent_as CASCADE;
CREATE TYPE ENUM_pdbx_reference_molecule_represent_as AS ENUM ( 'polymer', 'single molecule', 'branched' );
DROP TYPE IF EXISTS ENUM_pdbx_reference_molecule_type CASCADE;
CREATE TYPE ENUM_pdbx_reference_molecule_type AS ENUM ( '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' );
CREATE TABLE pdbx_reference_molecule (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
chem_comp_id TEXT ,
class ENUM_pdbx_reference_molecule_class ,
class_evidence_code TEXT ,
compound_details TEXT ,
description TEXT ,
formula TEXT ,
-- xsd:restriction/xsd:minInclusive="1.0"
formula_weight DECIMAL CHECK ( formula_weight >= 1.0 ) ,
name TEXT ,
release_status ENUM_pdbx_reference_molecule_release_status ,
replaced_by TEXT ,
replaces TEXT ,
represent_as ENUM_pdbx_reference_molecule_represent_as ,
"representative_PDB_id_code" TEXT ,
type ENUM_pdbx_reference_molecule_type ,
type_evidence_code TEXT ,
-- ATTRIBUTE
prd_id TEXT NOT NULL
);
--
-- (quoted from pdbx_reference_molecule_familyType)
-- Data items in the PDBX_REFERENCE_MOLECULE_FAMILY category identify entity families. Example: 1 Actinomycin ACTINOMYCIN
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_reference_molecule_family_release_status CASCADE;
CREATE TYPE ENUM_pdbx_reference_molecule_family_release_status AS ENUM ( 'REL', 'HOLD', 'OBS', 'WAIT' );
CREATE TABLE pdbx_reference_molecule_family (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
name TEXT ,
release_status ENUM_pdbx_reference_molecule_family_release_status ,
replaced_by TEXT ,
replaces TEXT ,
-- ATTRIBUTE
family_prd_id TEXT NOT NULL
);
--
-- (quoted from diffrn_data_frameType)
-- 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. array_1 1 array_1 2 array_1 3 array_1 4
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_diffrn_data_frame_center_units CASCADE;
CREATE TYPE ENUM_diffrn_data_frame_center_units AS ENUM ( 'mm', 'pixels', 'bins' );
CREATE TABLE diffrn_data_frame (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
array_id TEXT ,
array_section_id TEXT ,
binary_id INTEGER ,
center_derived TEXT ,
center_fast DECIMAL ,
center_slow DECIMAL ,
center_units ENUM_diffrn_data_frame_center_units ,
details TEXT ,
-- ATTRIBUTE
detector_element_id TEXT NOT NULL ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from entity_polyType)
-- 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. no no no polypeptide(L)
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_entity_poly_nstd_chirality CASCADE;
CREATE TYPE ENUM_entity_poly_nstd_chirality AS ENUM ( 'no', 'n', 'yes', 'y' );
DROP TYPE IF EXISTS ENUM_entity_poly_nstd_linkage CASCADE;
CREATE TYPE ENUM_entity_poly_nstd_linkage AS ENUM ( 'no', 'n', 'yes', 'y' );
DROP TYPE IF EXISTS ENUM_entity_poly_nstd_monomer CASCADE;
CREATE TYPE ENUM_entity_poly_nstd_monomer AS ENUM ( 'no', 'n', 'yes', 'y' );
DROP TYPE IF EXISTS ENUM_entity_poly_pdbx_build_self_reference CASCADE;
CREATE TYPE ENUM_entity_poly_pdbx_build_self_reference AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_entity_poly_pdbx_explicit_linking_flag CASCADE;
CREATE TYPE ENUM_entity_poly_pdbx_explicit_linking_flag AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_entity_poly_pdbx_seq_db_name CASCADE;
CREATE TYPE ENUM_entity_poly_pdbx_seq_db_name AS ENUM ( 'EMBL', 'GB', 'PIR', 'SWS', 'UNP' );
DROP TYPE IF EXISTS ENUM_entity_poly_pdbx_sequence_evidence_code CASCADE;
CREATE TYPE ENUM_entity_poly_pdbx_sequence_evidence_code AS ENUM ( 'depositor provided', 'derived from coordinates' );
DROP TYPE IF EXISTS ENUM_entity_poly_type CASCADE;
CREATE TYPE ENUM_entity_poly_type AS ENUM ( 'polypeptide(D)', 'polypeptide(L)', 'polydeoxyribonucleotide', 'polyribonucleotide', 'polydeoxyribonucleotide/polyribonucleotide hybrid', 'cyclic-pseudo-peptide', 'peptide nucleic acid', 'other' );
CREATE TABLE entity_poly (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
nstd_chirality ENUM_entity_poly_nstd_chirality ,
nstd_linkage ENUM_entity_poly_nstd_linkage ,
nstd_monomer ENUM_entity_poly_nstd_monomer ,
-- xsd:restriction/xsd:minInclusive="1"
number_of_monomers INTEGER CHECK ( number_of_monomers >= 1 ) ,
"pdbx_C_terminal_seq_one_letter_code" TEXT ,
"pdbx_N_terminal_seq_one_letter_code" TEXT ,
pdbx_build_self_reference ENUM_entity_poly_pdbx_build_self_reference ,
pdbx_explicit_linking_flag ENUM_entity_poly_pdbx_explicit_linking_flag ,
pdbx_seq_align_begin INTEGER ,
pdbx_seq_align_end INTEGER ,
pdbx_seq_db_id TEXT ,
pdbx_seq_db_name ENUM_entity_poly_pdbx_seq_db_name ,
pdbx_seq_one_letter_code TEXT ,
pdbx_seq_one_letter_code_can TEXT ,
pdbx_seq_one_letter_code_sample TEXT ,
pdbx_seq_three_letter_code TEXT ,
pdbx_sequence_evidence_code ENUM_entity_poly_pdbx_sequence_evidence_code ,
pdbx_strand_id TEXT ,
pdbx_target_identifier TEXT ,
type ENUM_entity_poly_type ,
type_details TEXT ,
-- ATTRIBUTE
entity_id TEXT NOT NULL
);
--
-- (quoted from pdbx_linked_entityType)
-- Data items in the PDBX_LINKED_ENTITY category record information about molecules composed of linked entities. Example: 1 Actinomycin polypeptide antibiotic Actinomycin D PRD_000001 Antitumor Antibiotic
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_linked_entity (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
class TEXT ,
description TEXT ,
name TEXT ,
prd_id TEXT ,
type TEXT ,
-- ATTRIBUTE
linked_entity_id TEXT NOT NULL
);
--
-- (quoted from pdbx_reference_linked_entityType)
-- Data items in the pdbx_reference_linked_entity category describe common observed interaction patterns within linked entities. Example 1 - N-linked-glycan polysaccharide ASN polypeptide basic N-linked-glycan polysaccharide ASN polypeptide high-mannose simple N-linked-glycan polysaccharide ASN polypeptide high-mannose N-linked-glycan polysaccharide ASN polypeptide hybrid simple N-linked-glycan polysaccharide ASN polypeptide hybrid N-linked-glycan polysaccharide ASN polypeptide complex Mammalia 40674
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_reference_linked_entity_link_from_entity_type CASCADE;
CREATE TYPE ENUM_pdbx_reference_linked_entity_link_from_entity_type AS ENUM ( 'polypeptide(D)', 'polypeptide(L)', 'polydeoxyribonucleotide', 'polyribonucleotide', 'polysaccharide(D)', 'polysaccharide(L)', 'polydeoxyribonucleotide/polyribonucleotide hybrid', 'cyclic-pseudo-peptide', 'other' );
DROP TYPE IF EXISTS ENUM_pdbx_reference_linked_entity_link_to_entity_type CASCADE;
CREATE TYPE ENUM_pdbx_reference_linked_entity_link_to_entity_type AS ENUM ( 'polypeptide', 'polydeoxyribonucleotide', 'polyribonucleotide', 'polysaccharide', 'lipid', 'General-Glycoside', 'other' );
CREATE TABLE pdbx_reference_linked_entity (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
class TEXT ,
link_from_entity_type ENUM_pdbx_reference_linked_entity_link_from_entity_type ,
link_to_comp_id TEXT ,
link_to_entity_type ENUM_pdbx_reference_linked_entity_link_to_entity_type ,
name TEXT ,
taxonomy_class TEXT ,
taxonomy_id TEXT ,
-- ATTRIBUTE
id INTEGER NOT NULL
);
--
-- (quoted from pdbx_struct_assemblyType)
-- Data items in the PDBX_STRUCT_ASSEMBLY category record details about the structural elements that form macromolecular assemblies. Example 1 - The icosahedral virus particle.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_struct_assembly (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
method_details TEXT ,
oligomeric_count INTEGER ,
oligomeric_details TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from phasing_MAD_exptType)
-- 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]. 0.063 0.451 58.5 20.3 0.88 2 0.051 0.419 36.8 18.2 0.93 1
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE "phasing_MAD_expt" (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"R_normal_all" DECIMAL ,
"R_normal_anom_scat" DECIMAL ,
delta_delta_phi DECIMAL ,
delta_phi DECIMAL ,
delta_phi_sigma DECIMAL ,
mean_fom DECIMAL ,
number_clust INTEGER ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from phasing_MIR_derType)
-- 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]. major site interpreted in difference Patterson 3 sites found in cross-difference Fourier 6 sites found in cross-difference Fourier 2 data for all three derivatives combined 11
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE "phasing_MIR_der" (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
"R_cullis_acentric" DECIMAL CHECK ( "R_cullis_acentric" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"R_cullis_anomalous" DECIMAL CHECK ( "R_cullis_anomalous" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"R_cullis_centric" DECIMAL CHECK ( "R_cullis_centric" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
d_res_high DECIMAL CHECK ( d_res_high >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
d_res_low DECIMAL CHECK ( d_res_low >= 0.0 ) ,
der_set_id TEXT ,
details TEXT ,
native_set_id TEXT ,
number_of_sites INTEGER ,
"pdbx_R_cullis" DECIMAL ,
"pdbx_R_kraut" DECIMAL ,
"pdbx_R_kraut_acentric" DECIMAL ,
"pdbx_R_kraut_centric" DECIMAL ,
pdbx_fom DECIMAL ,
pdbx_fom_acentric DECIMAL ,
pdbx_fom_centric DECIMAL ,
pdbx_loc DECIMAL ,
pdbx_loc_acentric DECIMAL ,
pdbx_loc_centric DECIMAL ,
pdbx_power DECIMAL ,
pdbx_reflns INTEGER ,
-- xsd:restriction/xsd:minInclusive="0.0"
power_acentric DECIMAL CHECK ( power_acentric >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
power_centric DECIMAL CHECK ( power_centric >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
reflns_acentric INTEGER CHECK ( reflns_acentric >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
reflns_anomalous INTEGER CHECK ( reflns_anomalous >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
reflns_centric INTEGER CHECK ( reflns_centric >= 0 ) ,
reflns_criteria TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from struct_ncs_ensType)
-- 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-. The ensemble represents the pseudo-twofold symmetry between domains d1 and d2.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE struct_ncs_ens (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
point_group TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from struct_siteType)
-- 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. residues with a contact < 3.7 \%A to an atom in the P2 moiety of the inhibitor in the conformation with _struct_asym.id = C residues with a contact < 3.7 \%A to an atom in the P1 moiety of the inhibitor in the conformation with _struct_asym.id = D)
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE struct_site (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
pdbx_auth_asym_id TEXT ,
pdbx_auth_comp_id TEXT ,
pdbx_auth_ins_code TEXT ,
pdbx_auth_seq_id TEXT ,
pdbx_evidence_code TEXT ,
pdbx_num_residues INTEGER ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from atom_sites_altType)
-- 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. 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. 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. 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. 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE atom_sites_alt (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from chemical_conn_atomType)
-- 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]. 1 0 .39 .81 S 2 0 .39 .96 S 3 0 .14 .88 N 3 0 .33 .88 C 2 2 .11 .96 C 2 2 .03 .96 C 2 2 .03 .80 C 2 2 .11 .80 C 1 0 .54 .81 S 2 0 .54 .96 S 3 0 .80 .88 N 3 0 .60 .88 C 2 2 .84 .96 C 2 2 .91 .96 C 2 2 .91 .80 C 2 2 .84 .80 C
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE chemical_conn_atom (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:minInclusive="0"
"NCA" INTEGER CHECK ( "NCA" >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
"NH" INTEGER CHECK ( "NH" >= 0 ) ,
-- xsd:restriction/xsd:maxInclusive="8"
-- xsd:restriction/xsd:minInclusive="-8"
charge INTEGER CHECK ( charge >= -8 AND charge <= 8 ) ,
-- xsd:restriction/xsd:maxInclusive="1.0"
-- xsd:restriction/xsd:minInclusive="0.0"
display_x DECIMAL CHECK ( display_x >= 0.0 AND display_x <= 1.0 ) ,
-- xsd:restriction/xsd:maxInclusive="1.0"
-- xsd:restriction/xsd:minInclusive="0.0"
display_y DECIMAL CHECK ( display_y >= 0.0 AND display_y <= 1.0 ) ,
type_symbol TEXT ,
-- ATTRIBUTE
-- xsd:restriction/xsd:minInclusive="1"
number INTEGER CHECK ( number >= 1 ) NOT NULL
);
--
-- (quoted from citationType)
-- 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. yes US The publication that directly relates to this coordinate set. J. Biol. Chem. HBCHA3 071 0021-9258 265 14209 14219 Crystallographic analysis of a complex between human immunodeficiency virus type 1 protease and acetyl-pepstatin at 2.0-Angstroms resolution. 1990 no UK Determination of the structure of the unliganded enzyme. Nature NATUAS 006 0028-0836 337 615 619 Three-dimensional structure of aspartyl-protease from human immunodeficiency virus HIV-1. 1989 no US Crystallization of the unliganded enzyme. J. Biol. Chem. HBCHA3 071 0021-9258 264 1919 1921 Crystallization of the aspartylprotease from human immunodeficiency virus, HIV-1. 1989 no US Expression and purification of the enzyme. J. Biol. Chem. HBCHA3 071 0021-9258 264 2307 2312 Human immunodeficiency virus protease. Bacterial expression and characterization of the purified aspartic protease. 1989
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_citation_coordinate_linkage CASCADE;
CREATE TYPE ENUM_citation_coordinate_linkage AS ENUM ( 'no', 'n', 'yes', 'y' );
DROP TYPE IF EXISTS ENUM_citation_unpublished_flag CASCADE;
CREATE TYPE ENUM_citation_unpublished_flag AS ENUM ( 'Y', 'N' );
CREATE TABLE citation (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
abstract TEXT ,
"abstract_id_CAS" TEXT ,
"book_id_ISBN" TEXT ,
book_publisher TEXT ,
book_publisher_city TEXT ,
book_title TEXT ,
coordinate_linkage ENUM_citation_coordinate_linkage ,
country TEXT ,
"database_id_CSD" TEXT ,
-- xsd:restriction/xsd:minInclusive="1"
"database_id_Medline" INTEGER CHECK ( "database_id_Medline" >= 1 ) ,
details TEXT ,
journal_abbrev TEXT ,
journal_full TEXT ,
"journal_id_ASTM" TEXT ,
"journal_id_CSD" TEXT ,
"journal_id_ISSN" TEXT ,
journal_issue TEXT ,
journal_volume TEXT ,
language TEXT ,
page_first TEXT ,
page_last TEXT ,
"pdbx_database_id_DOI" TEXT ,
-- xsd:restriction/xsd:minInclusive="-1"
"pdbx_database_id_PubMed" INTEGER CHECK ( "pdbx_database_id_PubMed" >= -1 ) ,
pdbx_database_id_patent TEXT ,
title TEXT ,
unpublished_flag ENUM_citation_unpublished_flag ,
year INTEGER ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from diffrn_scanType)
-- 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. 2001-11-18T03:36:45 2001-11-18T03:36:45 2001-11-18T03:26:42 mad_L2_200 mad_L2_000 201 3.0 0.1 20.0 200.0 0.0 0.0 -40.0 0.0 0.0 127.5 0.0 0.0 2.3 2001-11-18T03:27:33 18 3.0 201.8 0.1 -40.0 0.0 127.5 0.0 2.3 0.0
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE diffrn_scan (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- map XSD date (xsd:date) to SQL DATE
date_end DATE ,
-- map XSD date (xsd:date) to SQL DATE
date_end_estimated DATE ,
-- map XSD date (xsd:date) to SQL DATE
date_start DATE ,
frame_id_end TEXT ,
frame_id_start TEXT ,
-- xsd:restriction/xsd:minInclusive="1"
frames INTEGER CHECK ( frames >= 1 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
integration_time DECIMAL CHECK ( integration_time >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
time_period DECIMAL CHECK ( time_period >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
time_rstrt_incr DECIMAL CHECK ( time_rstrt_incr >= 0.0 ) ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from entity_poly_seqType)
-- 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_entity_poly_seq_hetero CASCADE;
CREATE TYPE ENUM_entity_poly_seq_hetero AS ENUM ( 'no', 'n', 'yes', 'y' );
CREATE TABLE entity_poly_seq (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
hetero ENUM_entity_poly_seq_hetero ,
-- ATTRIBUTE
entity_id TEXT NOT NULL ,
-- ATTRIBUTE
mon_id TEXT NOT NULL ,
-- ATTRIBUTE
-- xsd:restriction/xsd:minInclusive="1"
num INTEGER CHECK ( num >= 1 ) NOT NULL
);
--
-- (quoted from pdbx_chem_comp_importType)
-- 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 -
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_chem_comp_import (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- ATTRIBUTE
comp_id TEXT NOT NULL
);
--
-- (quoted from pdbx_domainType)
-- 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 - Chains A, B Asym_id D Residues 1-134
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_domain (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from pdbx_entity_src_gen_cloneType)
-- 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_entity_src_gen_clone_gene_insert_method CASCADE;
CREATE TYPE ENUM_pdbx_entity_src_gen_clone_gene_insert_method AS ENUM ( 'L', 'R' );
DROP TYPE IF EXISTS ENUM_pdbx_entity_src_gen_clone_marker CASCADE;
CREATE TYPE ENUM_pdbx_entity_src_gen_clone_marker AS ENUM ( 'A', 'F' );
DROP TYPE IF EXISTS ENUM_pdbx_entity_src_gen_clone_transformation_method CASCADE;
CREATE TYPE ENUM_pdbx_entity_src_gen_clone_transformation_method AS ENUM ( 'H', 'E', 'C' );
DROP TYPE IF EXISTS ENUM_pdbx_entity_src_gen_clone_verification_method CASCADE;
CREATE TYPE ENUM_pdbx_entity_src_gen_clone_verification_method AS ENUM ( 'P', 'R', 'D' );
CREATE TABLE pdbx_entity_src_gen_clone (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
date TEXT ,
end_construct_id TEXT ,
gene_insert_method ENUM_pdbx_entity_src_gen_clone_gene_insert_method ,
marker ENUM_pdbx_entity_src_gen_clone_marker ,
next_step_id INTEGER ,
purification_details TEXT ,
robot_id TEXT ,
summary TEXT ,
transformation_method ENUM_pdbx_entity_src_gen_clone_transformation_method ,
vector_details TEXT ,
vector_name TEXT ,
verification_method ENUM_pdbx_entity_src_gen_clone_verification_method ,
-- ATTRIBUTE
entity_id TEXT NOT NULL ,
-- ATTRIBUTE
entry_id TEXT NOT NULL ,
-- ATTRIBUTE
step_id INTEGER NOT NULL
);
--
-- (quoted from pdbx_reference_entity_polyType)
-- 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 NOR00228 Norine peptide-like Semi-synthetic peptide-like NOR00232 Norine peptide-like NOR00237 Norine peptide-like Semi-synthetic peptide-like Semi-synthetic peptide-like
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_reference_entity_poly_type CASCADE;
CREATE TYPE ENUM_pdbx_reference_entity_poly_type AS ENUM ( 'peptide-like', 'nucleic-acid-like', 'polysaccharide-like', 'oligosaccharide' );
CREATE TABLE pdbx_reference_entity_poly (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
db_code TEXT ,
db_name TEXT ,
type ENUM_pdbx_reference_entity_poly_type ,
-- ATTRIBUTE
prd_id TEXT NOT NULL ,
-- ATTRIBUTE
ref_entity_id TEXT NOT NULL
);
--
-- (quoted from pdbx_reference_linked_entity_comp_listType)
-- 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 - NAG N-acetyl glucosamine NAG N-acetyl glucosamine MAN Mannose MAN Mannose MAN Mannose
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_reference_linked_entity_comp_list (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
comp_id TEXT ,
name TEXT ,
-- ATTRIBUTE
linked_entity_id INTEGER NOT NULL ,
-- ATTRIBUTE
list_id INTEGER NOT NULL
);
--
-- (quoted from pdbx_reference_molecule_listType)
-- Data items in the PDBX_REFERENCE_MOLECULE_LIST category record reference information about small polymer molecules. Example: 1 Actinomycin
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_reference_molecule_list (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- ATTRIBUTE
family_prd_id TEXT NOT NULL ,
-- ATTRIBUTE
prd_id TEXT NOT NULL
);
--
-- (quoted from pdbx_refine_tlsType)
-- 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
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_refine_tls_method CASCADE;
CREATE TYPE ENUM_pdbx_refine_tls_method AS ENUM ( 'refined', 'fitted' );
CREATE TABLE pdbx_refine_tls (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- omit an attribute having a fixed value: @units="degrees_squared"
"L11" DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees_squared"
"L11_esd" DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees_squared"
"L12" DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees_squared"
"L12_esd" DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees_squared"
"L13" DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees_squared"
"L13_esd" DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees_squared"
"L22" DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees_squared"
"L22_esd" DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees_squared"
"L23" DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees_squared"
"L23_esd" DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees_squared"
"L33" DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees_squared"
"L33_esd" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_degrees"
"S11" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_degrees"
"S11_esd" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_degrees"
"S12" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_degrees"
"S12_esd" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_degrees"
"S13" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_degrees"
"S13_esd" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_degrees"
"S21" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_degrees"
"S21_esd" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_degrees"
"S22" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_degrees"
"S22_esd" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_degrees"
"S23" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_degrees"
"S23_esd" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_degrees"
"S31" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_degrees"
"S31_esd" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_degrees"
"S32" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_degrees"
"S32_esd" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_degrees"
"S33" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_degrees"
"S33_esd" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_squared"
"T11" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_squared"
"T11_esd" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_squared"
"T12" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_squared"
"T12_esd" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_squared"
"T13" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_squared"
"T13_esd" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_squared"
"T22" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_squared"
"T22_esd" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_squared"
"T23" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_squared"
"T23_esd" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_squared"
"T33" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_squared"
"T33_esd" DECIMAL ,
details TEXT ,
method ENUM_pdbx_refine_tls_method ,
-- omit an attribute having a fixed value: @units="angstroms"
origin_x DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms"
origin_y DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms"
origin_z DECIMAL ,
pdbx_refine_id TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from pdbx_struct_assembly_depositor_infoType)
-- Data items in the PDBX_STRUCT_ASSEMBLY_DEPOSITOR_INFO category capture depositor provided information related to the archival cateogory PDBX_STRUCT_ASSEMBLY. Example 1 - The icosahedral virus particle.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_struct_assembly_depositor_info_matrix_flag CASCADE;
CREATE TYPE ENUM_pdbx_struct_assembly_depositor_info_matrix_flag AS ENUM ( 'Y', 'N' );
CREATE TABLE pdbx_struct_assembly_depositor_info (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
matrix_flag ENUM_pdbx_struct_assembly_depositor_info_matrix_flag ,
method_details TEXT ,
oligomeric_count TEXT ,
oligomeric_details TEXT ,
upload_file_name TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from pdbx_struct_entity_instType)
-- 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 - one monomer of the dimeric enzyme 1 one monomer of the dimeric enzyme 1
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_struct_entity_inst (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
entity_id TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from pdbx_struct_group_listType)
-- Data items in the PDBX_STRUCT_GROUP_LIST define groups of related components or atoms. Example 1 - 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 component DECAPLANIN MolecularComplex
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_struct_group_list_group_enumeration_type CASCADE;
CREATE TYPE ENUM_pdbx_struct_group_list_group_enumeration_type AS ENUM ( 'atom', 'component', 'component_range' );
DROP TYPE IF EXISTS ENUM_pdbx_struct_group_list_type CASCADE;
CREATE TYPE ENUM_pdbx_struct_group_list_type AS ENUM ( 'Molecular Complex', 'Heterogen Complex', 'TLS group', 'NCS group' );
CREATE TABLE pdbx_struct_group_list (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
description TEXT ,
group_enumeration_type ENUM_pdbx_struct_group_list_group_enumeration_type ,
name TEXT ,
selection TEXT ,
selection_details TEXT ,
type ENUM_pdbx_struct_group_list_type ,
-- ATTRIBUTE
struct_group_id TEXT NOT NULL
);
--
-- (quoted from pdbx_view_category_groupType)
-- 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_view_category_group (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
description TEXT ,
-- ATTRIBUTE
view_group_id TEXT NOT NULL
);
--
-- (quoted from struct_ncs_operType)
-- 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. given Matrix and translation vector for pseudo-twofold operation. 0.247 0.935 0.256 0.929 0.153 0.337 0.276 0.321 -0.906 -8.253 -11.743 -1.782
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_struct_ncs_oper_code CASCADE;
CREATE TYPE ENUM_struct_ncs_oper_code AS ENUM ( 'given', 'generate' );
CREATE TABLE struct_ncs_oper (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
code ENUM_struct_ncs_oper_code ,
details TEXT ,
matrix11 DECIMAL ,
matrix12 DECIMAL ,
matrix13 DECIMAL ,
matrix21 DECIMAL ,
matrix22 DECIMAL ,
matrix23 DECIMAL ,
matrix31 DECIMAL ,
matrix32 DECIMAL ,
matrix33 DECIMAL ,
vector1 DECIMAL ,
vector2 DECIMAL ,
vector3 DECIMAL ,
-- ATTRIBUTE
id INTEGER NOT NULL
);
--
-- (quoted from struct_refType)
-- 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. 12345 Genbank 1 entire yes 2 1ABC PDB The structure of the closely related compound, isobutyryl-pepstatin (pepstatin A) in complex with rhizopuspepsin
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_struct_ref_seq_align CASCADE;
CREATE TYPE ENUM_struct_ref_seq_align AS ENUM ( 'complete', 'partial' );
DROP TYPE IF EXISTS ENUM_struct_ref_seq_dif CASCADE;
CREATE TYPE ENUM_struct_ref_seq_dif AS ENUM ( 'no', 'n', 'yes', 'y' );
CREATE TABLE struct_ref (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
biol_id TEXT ,
db_code TEXT ,
db_name TEXT ,
details TEXT ,
entity_id TEXT ,
pdbx_align_begin TEXT ,
pdbx_align_end TEXT ,
pdbx_db_accession TEXT ,
pdbx_db_isoform TEXT ,
pdbx_seq_one_letter_code TEXT ,
seq_align ENUM_struct_ref_seq_align ,
seq_dif ENUM_struct_ref_seq_dif ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from atom_sites_alt_ensType)
-- 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. 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. 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. 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. 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE atom_sites_alt_ens (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from auditType)
-- 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. 1992-12-08 Created by hand from PDB entry 5HVP, from the J. Biol. Chem. paper describing this structure and from laboratory records 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 Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. 1991-03-20 from_xtal_archive_file_using_CIFIO 1991-04-09 text and data added by Tony Willis. 1991-04-15 rec'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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE audit (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- map XSD date (xsd:date) to SQL DATE
creation_date DATE ,
creation_method TEXT ,
update_record TEXT ,
-- ATTRIBUTE
revision_id TEXT NOT NULL
);
--
-- (quoted from database_PDB_revType)
-- 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. Fitzgerald, Paula M.D 1991-10-15 1990-04-30 0 full release
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_database_PDB_rev_mod_type CASCADE;
CREATE TYPE ENUM_database_PDB_rev_mod_type AS ENUM ( '0', '1', '2', '3', '4', '5' );
DROP TYPE IF EXISTS ENUM_database_PDB_rev_status CASCADE;
CREATE TYPE ENUM_database_PDB_rev_status AS ENUM ( 'in preparation', 'prerelease', 'full release', 'obsolete' );
CREATE TABLE "database_PDB_rev" (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
author_name TEXT ,
-- map XSD date (xsd:date) to SQL DATE
date DATE ,
-- map XSD date (xsd:date) to SQL DATE
date_original DATE ,
mod_type ENUM_database_PDB_rev_mod_type ,
pdbx_record_revised_1 TEXT ,
pdbx_record_revised_2 TEXT ,
pdbx_record_revised_3 TEXT ,
pdbx_record_revised_4 TEXT ,
replaced_by TEXT ,
replaces TEXT ,
status ENUM_database_PDB_rev_status ,
-- ATTRIBUTE
num INTEGER NOT NULL
);
--
-- (quoted from pdbx_deposit_groupType)
-- 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
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_deposit_group_group_type CASCADE;
CREATE TYPE ENUM_pdbx_deposit_group_group_type AS ENUM ( 'changed state', 'ground state', 'undefined' );
CREATE TABLE pdbx_deposit_group (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
group_description TEXT ,
group_title TEXT ,
group_type ENUM_pdbx_deposit_group_group_type ,
-- ATTRIBUTE
group_id TEXT NOT NULL
);
--
-- (quoted from pdbx_entity_src_gen_expressType)
-- 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_entity_src_gen_express (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"C_terminal_seq_tag" TEXT ,
"N_terminal_seq_tag" TEXT ,
culture_additives TEXT ,
culture_base_media TEXT ,
-- omit an attribute having a fixed value: @units="celsius"
culture_temperature DECIMAL ,
-- omit an attribute having a fixed value: @units="hours"
culture_time DECIMAL ,
-- omit an attribute having a fixed value: @units="milliliters"
culture_volume DECIMAL ,
date TEXT ,
end_construct_id TEXT ,
harvesting_details TEXT ,
host_org_cell_line TEXT ,
host_org_common_name TEXT ,
host_org_culture_collection TEXT ,
host_org_details TEXT ,
host_org_scientific_name TEXT ,
host_org_strain TEXT ,
host_org_tax_id TEXT ,
host_org_tissue TEXT ,
host_org_variant TEXT ,
inducer TEXT ,
-- omit an attribute having a fixed value: @units="mg_per_ml"
inducer_concentration DECIMAL ,
induction_details TEXT ,
-- omit an attribute having a fixed value: @units="celsius"
induction_temperature DECIMAL ,
-- omit an attribute having a fixed value: @units="hours"
induction_timepoint DECIMAL ,
-- omit an attribute having a fixed value: @units="arbitrary"
multiplicity_of_infection DECIMAL ,
next_step_id INTEGER ,
plasmid_id TEXT ,
promoter_type TEXT ,
robot_id TEXT ,
storage_details TEXT ,
summary TEXT ,
vector_type TEXT ,
-- ATTRIBUTE
entity_id TEXT NOT NULL ,
-- ATTRIBUTE
entry_id TEXT NOT NULL ,
-- ATTRIBUTE
step_id INTEGER NOT NULL
);
--
-- (quoted from pdbx_entity_src_gen_prod_otherType)
-- 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_entity_src_gen_prod_other (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
date TEXT ,
details TEXT ,
end_construct_id TEXT ,
next_step_id INTEGER ,
process_name TEXT ,
robot_id TEXT ,
-- ATTRIBUTE
entity_id TEXT NOT NULL ,
-- ATTRIBUTE
entry_id TEXT NOT NULL ,
-- ATTRIBUTE
step_id INTEGER NOT NULL
);
--
-- (quoted from pdbx_linked_entity_listType)
-- Data items in the PDBX_LINKED_ENTITY_LIST category record the list of entity constituents for this molecule. Example: 1
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_linked_entity_list (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
-- ATTRIBUTE
component_id INTEGER NOT NULL ,
-- ATTRIBUTE
entity_id TEXT NOT NULL ,
-- ATTRIBUTE
linked_entity_id TEXT NOT NULL
);
--
-- (quoted from pdbx_reference_entity_listType)
-- Data items in the PDBX_REFERENCE_ENTITY_LIST category record the list of entities within each reference molecule. Example: 1 PEPTIDE LIKE SEQUENCE RESIDUES 1 TO 8 polymer QUINALDIC ACID CHROMOPHORE non-polymer QUINALDIC ACID CHROMOPHORE non-polymer
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_reference_entity_list_type CASCADE;
CREATE TYPE ENUM_pdbx_reference_entity_list_type AS ENUM ( 'polymer', 'polymer-like', 'non-polymer', 'branched' );
CREATE TABLE pdbx_reference_entity_list (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
type ENUM_pdbx_reference_entity_list_type ,
-- ATTRIBUTE
component_id INTEGER NOT NULL ,
-- ATTRIBUTE
prd_id TEXT NOT NULL ,
-- ATTRIBUTE
ref_entity_id TEXT NOT NULL
);
--
-- (quoted from pdbx_struct_ref_seq_featureType)
-- Data items in the PDBX_STRUCT_REF_SEQ_FEATURE category provide a mechanism for identifying and annotating sequence features. Example 1 - algn2 GLU 10 Special PHE 14 variant
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_struct_ref_seq_feature_type CASCADE;
CREATE TYPE ENUM_pdbx_struct_ref_seq_feature_type AS ENUM ( 'deletion', 'expression tag', 'variant', 'other' );
CREATE TABLE pdbx_struct_ref_seq_feature (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
align_id TEXT ,
asym_id TEXT ,
beg_auth_mon_id TEXT ,
beg_auth_seq_id TEXT ,
beg_pdb_ins_code TEXT ,
beg_seq_num TEXT ,
details TEXT ,
end_auth_mon_id TEXT ,
end_auth_seq_id TEXT ,
end_pdb_ins_code TEXT ,
end_seq_num TEXT ,
pdb_strand_id TEXT ,
type ENUM_pdbx_struct_ref_seq_feature_type ,
-- ATTRIBUTE
feature_id INTEGER NOT NULL
);
--
-- (quoted from pdbx_validate_planesType)
-- Data items in the PDBX_VALIDATE_PLANES category list the residues that contain unexpected deviations from planes centers. Example 1 1 A DG 3 0.068 SIDE CHAIN 1 A DT 4 0.198 SIDE CHAIN 1 A DC 8 0.090 SIDE CHAIN
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_validate_planes_type CASCADE;
CREATE TYPE ENUM_pdbx_validate_planes_type AS ENUM ( 'MAIN_CHAIN', 'SIDE_CHAIN', 'MAIN CHAIN', 'SIDE CHAIN' );
CREATE TABLE pdbx_validate_planes (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"PDB_ins_code" TEXT ,
"PDB_model_num" INTEGER ,
auth_asym_id TEXT ,
auth_comp_id TEXT ,
auth_seq_id TEXT ,
label_alt_id TEXT ,
-- omit an attribute having a fixed value: @units="angstroms_squared"
rmsd DECIMAL ,
type ENUM_pdbx_validate_planes_type ,
-- ATTRIBUTE
id INTEGER NOT NULL
);
--
-- (quoted from pdbx_view_categoryType)
-- 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_view_category (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
category_view_name TEXT ,
view_group_id TEXT ,
-- ATTRIBUTE
category_id TEXT NOT NULL
);
--
-- (quoted from struct_conf_typeType)
-- 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. author judgement author judgement author judgement author judgement author judgement author judgement
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_struct_conf_type_id CASCADE;
CREATE TYPE ENUM_struct_conf_type_id AS ENUM ( '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' );
CREATE TABLE struct_conf_type (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
criteria TEXT ,
reference TEXT ,
-- ATTRIBUTE
id ENUM_struct_conf_type_id NOT NULL
);
--
-- (quoted from struct_conn_typeType)
-- 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. negative to positive distance > 2.5 \%A, < 3.2 \%A NO distance > 2.5\%A, < 3.5\%A, NOC angle < 120 degrees
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_struct_conn_type_id CASCADE;
CREATE TYPE ENUM_struct_conn_type_id AS ENUM ( 'covale', 'disulf', 'hydrog', 'metalc', 'mismat', 'saltbr', 'modres', 'covale_base', 'covale_sugar', 'covale_phosphate' );
CREATE TABLE struct_conn_type (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
criteria TEXT ,
reference TEXT ,
-- ATTRIBUTE
id ENUM_struct_conn_type_id NOT NULL
);
--
-- (quoted from struct_ncs_domType)
-- 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-. Chains A, B, and C Chains D, E, and F
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE struct_ncs_dom (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL ,
-- ATTRIBUTE
pdbx_ens_id TEXT NOT NULL
);
--
-- (quoted from struct_ref_seqType)
-- 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). 18 276 The alignment contains 3 gaps larger than 2 residues seqdb1 36 288
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE struct_ref_seq (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
db_align_beg INTEGER ,
db_align_end INTEGER ,
details TEXT ,
"pdbx_PDB_id_code" TEXT ,
pdbx_auth_seq_align_beg TEXT ,
pdbx_auth_seq_align_end TEXT ,
pdbx_db_accession TEXT ,
pdbx_db_align_beg_ins_code TEXT ,
pdbx_db_align_end_ins_code TEXT ,
pdbx_seq_align_beg_ins_code TEXT ,
pdbx_seq_align_end_ins_code TEXT ,
pdbx_strand_id TEXT ,
ref_id TEXT ,
seq_align_beg INTEGER ,
seq_align_end INTEGER ,
-- ATTRIBUTE
align_id TEXT NOT NULL
);
--
-- (quoted from array_dataType)
-- 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. --CIF-BINARY-FORMAT-SECTION-- Content-Type: application/octet-stream; conversions="X-CBF_CANONICAL" 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< 0050B810 00000000 00000000 00000000 000F423F 00000000 00000000 ... .... --CIF-BINARY-FORMAT-SECTION---- --CIF-BINARY-FORMAT-SECTION-- Content-Type: application/octet-stream; conversions="X-CBF-PACKED" Content-Transfer-Encoding: BASE64 X-Binary-Size: 3745758 X-Binary-ID: 2 Content-MD5: 1zsJjWPfol2GYl2V+QSXrw== ELhQAAAAAAAA... ... --CIF-BINARY-FORMAT-SECTION----
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE array_data (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
data TEXT ,
external_data_id TEXT ,
header_contents TEXT ,
header_convention TEXT ,
-- ATTRIBUTE
array_id TEXT NOT NULL ,
-- ATTRIBUTE
-- xsd:restriction/xsd:minInclusive="1"
binary_id INTEGER CHECK ( binary_id >= 1 ) NOT NULL
);
--
-- (quoted from array_intensitiesType)
-- 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 1.2 linear 655535 hardware 2 2 0
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_array_intensities_linearity CASCADE;
CREATE TYPE ENUM_array_intensities_linearity AS ENUM ( 'linear', 'offset', 'scaling', 'scaling_offset', 'sqrt_scaled', 'logarithmic_scaled', 'raw' );
DROP TYPE IF EXISTS ENUM_array_intensities_pixel_binning_method CASCADE;
CREATE TYPE ENUM_array_intensities_pixel_binning_method AS ENUM ( 'hardware', 'software', 'combined', 'none', 'unspecified' );
CREATE TABLE array_intensities (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
gain DECIMAL CHECK ( gain >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
gain_esd DECIMAL CHECK ( gain_esd >= 0.0 ) ,
linearity ENUM_array_intensities_linearity ,
"offset" DECIMAL ,
-- omit an attribute having a fixed value: @units="counts"
overload DECIMAL ,
pixel_binning_method ENUM_array_intensities_pixel_binning_method ,
-- xsd:restriction/xsd:minInclusive="0.0"
pixel_fast_bin_size DECIMAL CHECK ( pixel_fast_bin_size >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
pixel_slow_bin_size DECIMAL CHECK ( pixel_slow_bin_size >= 0.0 ) ,
scaling DECIMAL ,
undefined_value DECIMAL ,
-- omit an attribute having a fixed value: @units="counts"
underload DECIMAL ,
-- ATTRIBUTE
array_id TEXT NOT NULL ,
-- ATTRIBUTE
binary_id INTEGER NOT NULL
);
--
-- (quoted from array_structure_listType)
-- 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. ELEMENT_X 1300 increasing 1 ELEMENY_Y 1200 decreasing 2
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_array_structure_list_direction CASCADE;
CREATE TYPE ENUM_array_structure_list_direction AS ENUM ( 'increasing', 'decreasing' );
CREATE TABLE array_structure_list (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
array_section_id TEXT ,
axis_set_id TEXT ,
-- xsd:restriction/xsd:minInclusive="1"
dimension INTEGER CHECK ( dimension >= 1 ) ,
direction ENUM_array_structure_list_direction ,
-- xsd:restriction/xsd:minInclusive="1"
precedence INTEGER CHECK ( precedence >= 1 ) ,
-- ATTRIBUTE
array_id TEXT NOT NULL ,
-- ATTRIBUTE
-- xsd:restriction/xsd:minInclusive="1"
index INTEGER CHECK ( index >= 1 ) NOT NULL
);
--
-- (quoted from array_structure_list_axisType)
-- 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE array_structure_list_axis (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- omit an attribute having a fixed value: @units="degrees"
angle DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
angle_increment DECIMAL ,
-- omit an attribute having a fixed value: @units="millimetres"
angular_pitch DECIMAL ,
-- omit an attribute having a fixed value: @units="millimetres"
displacement DECIMAL ,
-- omit an attribute having a fixed value: @units="millimetres"
displacement_increment DECIMAL ,
fract_displacement DECIMAL ,
-- omit an attribute having a fixed value: @units="millimetres"
fract_displacement_increment DECIMAL ,
-- omit an attribute having a fixed value: @units="millimetres"
radial_pitch DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
reference_angle DECIMAL ,
-- omit an attribute having a fixed value: @units="millimetres"
reference_displacement DECIMAL ,
-- ATTRIBUTE
axis_id TEXT NOT NULL ,
-- ATTRIBUTE
axis_set_id TEXT NOT NULL
);
--
-- (quoted from array_structure_list_sectionType)
-- 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. ELEMENT_X 1300 increasing 1 ELEMENT_Y 1200 increasing 2 FRAME_NO 700 increasing 3 1200 101 1100 101 700 1 10
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE array_structure_list_section (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:minInclusive="1"
"end" INTEGER CHECK ( "end" >= 1 ) ,
-- xsd:restriction/xsd:minInclusive="1"
start INTEGER CHECK ( start >= 1 ) ,
-- xsd:restriction/xsd:minInclusive="1"
stride INTEGER CHECK ( stride >= 1 ) ,
-- ATTRIBUTE
array_id TEXT NOT NULL ,
-- ATTRIBUTE
id TEXT NOT NULL ,
-- ATTRIBUTE
index INTEGER NOT NULL
);
--
-- (quoted from atom_siteType)
-- 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. 17.93 25.369 30.691 11.795 11 ATOM A N VAL 11 1.00 N 17.75 25.970 31.965 12.332 11 ATOM A CA VAL 11 1.00 C 17.83 25.569 32.010 13.808 11 ATOM A C VAL 11 1.00 C 17.53 24.735 31.190 14.167 11 ATOM A O VAL 11 1.00 O 17.66 25.379 33.146 11.540 11 ATOM A CB VAL 11 1.00 C 18.86 25.584 33.034 10.030 11 ATOM A CG1 VAL 11 1.00 C 17.12 23.933 33.309 11.872 11 ATOM A CG2 VAL 11 1.00 C 18.97 26.095 32.930 14.590 12 4 ATOM A N THR 12 1.00 N 19.80 25.734 32.995 16.032 12 4 ATOM A CA THR 12 1.00 C 20.92 24.695 34.106 16.113 12 4 ATOM A C THR 12 1.00 C 21.84 24.869 35.118 15.421 12 4 ATOM A O THR 12 1.00 O 20.51 26.911 33.346 17.018 12 4 ATOM A CB THR 12 1.00 C 20.29 27.946 33.921 16.183 12 4 ATOM 3 A OG1 THR 12 0.50 O 20.59 27.769 32.142 17.103 12 4 ATOM 4 A OG1 THR 12 0.50 O 20.47 27.418 32.181 17.878 12 4 ATOM 3 A CG2 THR 12 0.50 C 20.00 26.489 33.778 18.426 12 4 ATOM 4 A CG2 THR 12 0.50 C 22.08 23.664 33.855 16.884 13 ATOM A N ILE 13 1.00 N 23.44 22.623 34.850 17.093 13 ATOM A CA ILE 13 1.00 C 25.77 22.657 35.113 18.610 13 ATOM A C ILE 13 1.00 C 26.28 23.123 34.250 19.406 13 ATOM A O ILE 13 1.00 O 22.67 21.236 34.463 16.492 13 ATOM A CB ILE 13 1.00 C 22.14 20.478 33.469 17.371 13 ATOM A CG1 ILE 13 1.00 C 21.75 21.357 33.986 15.016 13 ATOM A CG2 ILE 13 1.00 C 17.27 4.171 29.012 7.116 300 1 HETATM 1 C C1 APS 0.58 C 16.95 4.949 27.758 6.793 300 1 HETATM 1 C C2 APS 0.58 C 16.85 4.800 26.678 7.393 300 1 HETATM 1 C O3 APS 0.58 O 16.43 5.930 27.841 5.869 300 1 HETATM 1 C N4 APS 0.58 N
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_atom_site_adp_type CASCADE;
CREATE TYPE ENUM_atom_site_adp_type AS ENUM ( 'Uani', 'Uiso', 'Uovl', 'Umpe', 'Bani', 'Biso', 'Bovl' );
DROP TYPE IF EXISTS ENUM_atom_site_calc_flag CASCADE;
CREATE TYPE ENUM_atom_site_calc_flag AS ENUM ( 'd', 'calc', 'c', 'dum' );
DROP TYPE IF EXISTS ENUM_atom_site_group_PDB CASCADE;
CREATE TYPE ENUM_atom_site_group_PDB AS ENUM ( 'ATOM', 'HETATM' );
DROP TYPE IF EXISTS ENUM_atom_site_refinement_flags CASCADE;
CREATE TYPE ENUM_atom_site_refinement_flags AS ENUM ( 'S', 'G', 'R', 'D', 'T', 'U', 'P' );
DROP TYPE IF EXISTS ENUM_atom_site_refinement_flags_adp CASCADE;
CREATE TYPE ENUM_atom_site_refinement_flags_adp AS ENUM ( 'T', 'U', 'TU' );
DROP TYPE IF EXISTS ENUM_atom_site_refinement_flags_occupancy CASCADE;
CREATE TYPE ENUM_atom_site_refinement_flags_occupancy AS ENUM ( 'P' );
DROP TYPE IF EXISTS ENUM_atom_site_refinement_flags_posn CASCADE;
CREATE TYPE ENUM_atom_site_refinement_flags_posn AS ENUM ( 'D', 'G', 'R', 'S', 'DG', 'DR', 'DS', 'GR', 'GS', 'RS', 'DGR', 'DGS', 'DRS', 'GRS', 'DGRS' );
DROP TYPE IF EXISTS ENUM_atom_site_thermal_displace_type CASCADE;
CREATE TYPE ENUM_atom_site_thermal_displace_type AS ENUM ( 'Uani', 'Uiso', 'Uovl', 'Umpe', 'Bani', 'Biso', 'Bovl' );
CREATE TABLE atom_site (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
"B_equiv_geom_mean" DECIMAL CHECK ( "B_equiv_geom_mean" >= 0.0 ) ,
-- omit an attribute having a fixed value: @units="8pi2_angstroms_squared"
"B_equiv_geom_mean_esd" DECIMAL ,
-- omit an attribute having a fixed value: @units="8pi2_angstroms_squared"
"B_iso_or_equiv" DECIMAL ,
-- omit an attribute having a fixed value: @units="8pi2_angstroms_squared"
"B_iso_or_equiv_esd" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms"
"Cartn_x" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms"
"Cartn_x_esd" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms"
"Cartn_y" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms"
"Cartn_y_esd" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms"
"Cartn_z" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms"
"Cartn_z_esd" DECIMAL ,
-- xsd:restriction/xsd:maxInclusive="10.0"
-- xsd:restriction/xsd:minInclusive="0.0"
"U_equiv_geom_mean" DECIMAL CHECK ( "U_equiv_geom_mean" >= 0.0 AND "U_equiv_geom_mean" <= 10.0 ) ,
-- omit an attribute having a fixed value: @units="angstroms_squared"
"U_equiv_geom_mean_esd" DECIMAL ,
-- xsd:restriction/xsd:maxInclusive="10.0"
-- xsd:restriction/xsd:minInclusive="0.0"
"U_iso_or_equiv" DECIMAL CHECK ( "U_iso_or_equiv" >= 0.0 AND "U_iso_or_equiv" <= 10.0 ) ,
-- omit an attribute having a fixed value: @units="angstroms_squared"
"U_iso_or_equiv_esd" DECIMAL ,
"Wyckoff_symbol" TEXT ,
adp_type ENUM_atom_site_adp_type ,
-- omit an attribute having a fixed value: @units="8pi2_angstroms_squared"
"aniso_B11" DECIMAL ,
-- omit an attribute having a fixed value: @units="8pi2_angstroms_squared"
"aniso_B11_esd" DECIMAL ,
-- omit an attribute having a fixed value: @units="8pi2_angstroms_squared"
"aniso_B12" DECIMAL ,
-- omit an attribute having a fixed value: @units="8pi2_angstroms_squared"
"aniso_B12_esd" DECIMAL ,
-- omit an attribute having a fixed value: @units="8pi2_angstroms_squared"
"aniso_B13" DECIMAL ,
-- omit an attribute having a fixed value: @units="8pi2_angstroms_squared"
"aniso_B13_esd" DECIMAL ,
-- omit an attribute having a fixed value: @units="8pi2_angstroms_squared"
"aniso_B22" DECIMAL ,
-- omit an attribute having a fixed value: @units="8pi2_angstroms_squared"
"aniso_B22_esd" DECIMAL ,
-- omit an attribute having a fixed value: @units="8pi2_angstroms_squared"
"aniso_B23" DECIMAL ,
-- omit an attribute having a fixed value: @units="8pi2_angstroms_squared"
"aniso_B23_esd" DECIMAL ,
-- omit an attribute having a fixed value: @units="8pi2_angstroms_squared"
"aniso_B33" DECIMAL ,
-- omit an attribute having a fixed value: @units="8pi2_angstroms_squared"
"aniso_B33_esd" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_squared"
"aniso_U11" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_squared"
"aniso_U11_esd" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_squared"
"aniso_U12" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_squared"
"aniso_U12_esd" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_squared"
"aniso_U13" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_squared"
"aniso_U13_esd" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_squared"
"aniso_U22" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_squared"
"aniso_U22_esd" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_squared"
"aniso_U23" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_squared"
"aniso_U23_esd" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_squared"
"aniso_U33" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_squared"
"aniso_U33_esd" DECIMAL ,
-- xsd:restriction/xsd:minInclusive="1.0"
aniso_ratio DECIMAL CHECK ( aniso_ratio >= 1.0 ) ,
-- xsd:restriction/xsd:maxInclusive="8"
-- xsd:restriction/xsd:minInclusive="0"
attached_hydrogens INTEGER CHECK ( attached_hydrogens >= 0 AND attached_hydrogens <= 8 ) ,
auth_asym_id TEXT ,
auth_atom_id TEXT ,
auth_comp_id TEXT ,
auth_seq_id TEXT ,
calc_attached_atom TEXT ,
calc_flag ENUM_atom_site_calc_flag ,
chemical_conn_number INTEGER ,
constraints TEXT ,
details TEXT ,
disorder_assembly TEXT ,
disorder_group TEXT ,
footnote_id TEXT ,
fract_x DECIMAL ,
fract_x_esd DECIMAL ,
fract_y DECIMAL ,
fract_y_esd DECIMAL ,
fract_z DECIMAL ,
fract_z_esd DECIMAL ,
"group_PDB" ENUM_atom_site_group_PDB ,
label_alt_id TEXT ,
label_asym_id TEXT ,
label_atom_id TEXT ,
label_comp_id TEXT ,
label_entity_id TEXT ,
label_seq_id INTEGER ,
occupancy DECIMAL ,
occupancy_esd DECIMAL ,
"pdbx_PDB_atom_name" TEXT ,
"pdbx_PDB_ins_code" TEXT ,
-- xsd:restriction/xsd:minInclusive="0"
"pdbx_PDB_model_num" INTEGER CHECK ( "pdbx_PDB_model_num" >= 0 ) ,
"pdbx_PDB_residue_name" TEXT ,
"pdbx_PDB_residue_no" TEXT ,
"pdbx_PDB_strand_id" TEXT ,
pdbx_atom_ambiguity TEXT ,
pdbx_atom_group TEXT ,
pdbx_auth_alt_id TEXT ,
pdbx_auth_asym_id TEXT ,
pdbx_auth_atom_name TEXT ,
pdbx_auth_comp_id TEXT ,
pdbx_auth_seq_id TEXT ,
-- xsd:restriction/xsd:maxInclusive="8"
-- xsd:restriction/xsd:minInclusive="-8"
pdbx_formal_charge INTEGER CHECK ( pdbx_formal_charge >= -8 AND pdbx_formal_charge <= 8 ) ,
"pdbx_group_NDB" TEXT ,
pdbx_label_index INTEGER ,
pdbx_label_seq_num TEXT ,
pdbx_ncs_dom_id TEXT ,
pdbx_not_in_asym TEXT ,
pdbx_sifts_xref_db_acc TEXT ,
pdbx_sifts_xref_db_name TEXT ,
pdbx_sifts_xref_db_num TEXT ,
pdbx_sifts_xref_db_res TEXT ,
pdbx_struct_group_id TEXT ,
pdbx_tls_group_id TEXT ,
refinement_flags ENUM_atom_site_refinement_flags ,
refinement_flags_adp ENUM_atom_site_refinement_flags_adp ,
refinement_flags_occupancy ENUM_atom_site_refinement_flags_occupancy ,
refinement_flags_posn ENUM_atom_site_refinement_flags_posn ,
restraints TEXT ,
-- xsd:restriction/xsd:maxInclusive="192"
-- xsd:restriction/xsd:minInclusive="1"
symmetry_multiplicity INTEGER CHECK ( symmetry_multiplicity >= 1 AND symmetry_multiplicity <= 192 ) ,
thermal_displace_type ENUM_atom_site_thermal_displace_type ,
type_symbol TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from atom_site_anisotropType)
-- 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]. 8642 4866 7299 -342 -258 -1427 O 5174 4871 6243 -1885 -2051 -1377 C 6202 5020 4395 -1130 -556 -632 C 4224 4700 5046 1105 -161 345 O 8684 4688 4171 -1850 -433 -292 C 11226 5255 3532 -341 2685 1328 O 10214 2428 5614 -2610 -1940 902 C 4590 3488 5827 751 -770 986 C 5014 4434 3447 -17 -1593 539 N
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE atom_site_anisotrop (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- omit an attribute having a fixed value: @units="8pi2_angstroms_squared"
"B11" DECIMAL ,
-- omit an attribute having a fixed value: @units="8pi2_angstroms_squared"
"B11_esd" DECIMAL ,
-- omit an attribute having a fixed value: @units="8pi2_angstroms_squared"
"B12" DECIMAL ,
-- omit an attribute having a fixed value: @units="8pi2_angstroms_squared"
"B12_esd" DECIMAL ,
-- omit an attribute having a fixed value: @units="8pi2_angstroms_squared"
"B13" DECIMAL ,
-- omit an attribute having a fixed value: @units="8pi2_angstroms_squared"
"B13_esd" DECIMAL ,
-- omit an attribute having a fixed value: @units="8pi2_angstroms_squared"
"B22" DECIMAL ,
-- omit an attribute having a fixed value: @units="8pi2_angstroms_squared"
"B22_esd" DECIMAL ,
-- omit an attribute having a fixed value: @units="8pi2_angstroms_squared"
"B23" DECIMAL ,
-- omit an attribute having a fixed value: @units="8pi2_angstroms_squared"
"B23_esd" DECIMAL ,
-- omit an attribute having a fixed value: @units="8pi2_angstroms_squared"
"B33" DECIMAL ,
-- omit an attribute having a fixed value: @units="8pi2_angstroms_squared"
"B33_esd" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_squared"
"U11" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_squared"
"U11_esd" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_squared"
"U12" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_squared"
"U12_esd" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_squared"
"U13" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_squared"
"U13_esd" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_squared"
"U22" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_squared"
"U22_esd" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_squared"
"U23" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_squared"
"U23_esd" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_squared"
"U33" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_squared"
"U33_esd" DECIMAL ,
"pdbx_PDB_atom_name" TEXT ,
"pdbx_PDB_ins_code" TEXT ,
"pdbx_PDB_model_num" INTEGER ,
"pdbx_PDB_residue_name" TEXT ,
"pdbx_PDB_residue_no" TEXT ,
"pdbx_PDB_strand_id" TEXT ,
pdbx_auth_alt_id TEXT ,
pdbx_auth_asym_id TEXT ,
pdbx_auth_atom_id TEXT ,
pdbx_auth_atom_name TEXT ,
pdbx_auth_comp_id TEXT ,
pdbx_auth_seq_id TEXT ,
pdbx_label_alt_id TEXT ,
pdbx_label_asym_id TEXT ,
pdbx_label_atom_id TEXT ,
pdbx_label_comp_id TEXT ,
pdbx_label_ins_code TEXT ,
pdbx_label_seq_id INTEGER ,
pdbx_not_in_asym TEXT ,
-- xsd:restriction/xsd:minInclusive="1.0"
ratio DECIMAL CHECK ( ratio >= 1.0 ) ,
type_symbol TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from atom_sitesType)
-- 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. 58.39 0.00 0.00 0.00 86.70 0.00 0.00 0.00 46.27 0.00 0.00 0.00 c along z, astar along x, b along y
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_atom_sites_solution_hydrogens CASCADE;
CREATE TYPE ENUM_atom_sites_solution_hydrogens AS ENUM ( 'difmap', 'vecmap', 'heavy', 'direct', 'geom', 'disper', 'isomor' );
DROP TYPE IF EXISTS ENUM_atom_sites_solution_primary CASCADE;
CREATE TYPE ENUM_atom_sites_solution_primary AS ENUM ( 'difmap', 'vecmap', 'heavy', 'direct', 'geom', 'disper', 'isomor' );
DROP TYPE IF EXISTS ENUM_atom_sites_solution_secondary CASCADE;
CREATE TYPE ENUM_atom_sites_solution_secondary AS ENUM ( 'difmap', 'vecmap', 'heavy', 'direct', 'geom', 'disper', 'isomor' );
CREATE TABLE atom_sites (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"Cartn_transf_matrix11" DECIMAL ,
"Cartn_transf_matrix12" DECIMAL ,
"Cartn_transf_matrix13" DECIMAL ,
"Cartn_transf_matrix21" DECIMAL ,
"Cartn_transf_matrix22" DECIMAL ,
"Cartn_transf_matrix23" DECIMAL ,
"Cartn_transf_matrix31" DECIMAL ,
"Cartn_transf_matrix32" DECIMAL ,
"Cartn_transf_matrix33" DECIMAL ,
"Cartn_transf_vector1" DECIMAL ,
"Cartn_transf_vector2" DECIMAL ,
"Cartn_transf_vector3" DECIMAL ,
"Cartn_transform_axes" TEXT ,
fract_transf_matrix11 DECIMAL ,
fract_transf_matrix12 DECIMAL ,
fract_transf_matrix13 DECIMAL ,
fract_transf_matrix21 DECIMAL ,
fract_transf_matrix22 DECIMAL ,
fract_transf_matrix23 DECIMAL ,
fract_transf_matrix31 DECIMAL ,
fract_transf_matrix32 DECIMAL ,
fract_transf_matrix33 DECIMAL ,
fract_transf_vector1 DECIMAL ,
fract_transf_vector2 DECIMAL ,
fract_transf_vector3 DECIMAL ,
solution_hydrogens ENUM_atom_sites_solution_hydrogens ,
solution_primary ENUM_atom_sites_solution_primary ,
solution_secondary ENUM_atom_sites_solution_secondary ,
special_details TEXT ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from atom_sites_alt_genType)
-- 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE atom_sites_alt_gen (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- ATTRIBUTE
alt_id TEXT NOT NULL ,
-- ATTRIBUTE
ens_id TEXT NOT NULL
);
--
-- (quoted from atom_sites_footnoteType)
-- 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. The inhibitor binds to the enzyme in two alternative orientations. The two orientations have been assigned alternative IDs *1* and *2*. 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*. 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*. Side chains of these residues adopt alternative orientations that do not correlate with the alternative orientation of the inhibitor. 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE atom_sites_footnote (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
text TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from audit_authorType)
-- 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. Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA Fitzgerald, Paula M.D. Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA McKeever, Brian M. Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA Van Middlesworth, J.F. Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA Springer, James P.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE audit_author (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
address TEXT ,
"identifier_ORCID" TEXT ,
name TEXT ,
-- ATTRIBUTE
pdbx_ordinal INTEGER NOT NULL
);
--
-- (quoted from audit_conformType)
-- 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. ftp://ftp.iucr.org/pub/cif_core.2.3.1.dic
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE audit_conform (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
dict_location TEXT ,
-- ATTRIBUTE
dict_name TEXT NOT NULL ,
-- ATTRIBUTE
dict_version TEXT NOT NULL
);
--
-- (quoted from audit_contact_authorType)
-- 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. Department of Biophysical Chemistry Merck Research Laboratories PO Box 2000, Ry80M203 Rahway, New Jersey 07065 USA paula_fitzgerald@merck.com 1(908)5946645 1(908)5945510
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE audit_contact_author (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
address TEXT ,
email TEXT ,
fax TEXT ,
phone TEXT ,
-- ATTRIBUTE
name TEXT NOT NULL
);
--
-- (quoted from audit_linkType)
-- 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. Example 2 - example file for the one-dimensional incommensurately modulated structure of K~2~SeO~4~.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE audit_link (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- ATTRIBUTE
block_code TEXT NOT NULL ,
-- ATTRIBUTE
block_description TEXT NOT NULL
);
--
-- (quoted from cellType)
-- 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. 90.00 90.00 90.00 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. 58.39 0.05 86.70 0.12 46.27 0.06 234237 Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. 90.0 90.0 90.0 5.959 0.001 14.956 0.001 19.737 0.003 1759.0 0.3
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_cell_pdbx_esd_method CASCADE;
CREATE TYPE ENUM_cell_pdbx_esd_method AS ENUM ( 'single crystal', 'window', 'scan varying', 'propagated', 'population', 'refined' );
CREATE TABLE cell (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:minInclusive="1"
"Z_PDB" INTEGER CHECK ( "Z_PDB" >= 1 ) ,
-- xsd:restriction/xsd:maxInclusive="180.0"
-- xsd:restriction/xsd:minInclusive="0.0"
angle_alpha DECIMAL CHECK ( angle_alpha >= 0.0 AND angle_alpha <= 180.0 ) ,
-- omit an attribute having a fixed value: @units="degrees"
angle_alpha_esd DECIMAL ,
-- xsd:restriction/xsd:maxInclusive="180.0"
-- xsd:restriction/xsd:minInclusive="0.0"
angle_beta DECIMAL CHECK ( angle_beta >= 0.0 AND angle_beta <= 180.0 ) ,
-- omit an attribute having a fixed value: @units="degrees"
angle_beta_esd DECIMAL ,
-- xsd:restriction/xsd:maxInclusive="180.0"
-- xsd:restriction/xsd:minInclusive="0.0"
angle_gamma DECIMAL CHECK ( angle_gamma >= 0.0 AND angle_gamma <= 180.0 ) ,
-- omit an attribute having a fixed value: @units="degrees"
angle_gamma_esd DECIMAL ,
details TEXT ,
-- xsd:restriction/xsd:minInclusive="1"
"formula_units_Z" INTEGER CHECK ( "formula_units_Z" >= 1 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
length_a DECIMAL CHECK ( length_a >= 0.0 ) ,
-- omit an attribute having a fixed value: @units="angstroms"
length_a_esd DECIMAL ,
-- xsd:restriction/xsd:minInclusive="0.0"
length_b DECIMAL CHECK ( length_b >= 0.0 ) ,
-- omit an attribute having a fixed value: @units="angstroms"
length_b_esd DECIMAL ,
-- xsd:restriction/xsd:minInclusive="0.0"
length_c DECIMAL CHECK ( length_c >= 0.0 ) ,
-- omit an attribute having a fixed value: @units="angstroms"
length_c_esd DECIMAL ,
pdbx_esd_method ENUM_cell_pdbx_esd_method ,
pdbx_unique_axis TEXT ,
-- xsd:restriction/xsd:maxInclusive="180.0"
-- xsd:restriction/xsd:minInclusive="0.0"
reciprocal_angle_alpha DECIMAL CHECK ( reciprocal_angle_alpha >= 0.0 AND reciprocal_angle_alpha <= 180.0 ) ,
-- omit an attribute having a fixed value: @units="degrees"
reciprocal_angle_alpha_esd DECIMAL ,
-- xsd:restriction/xsd:maxInclusive="180.0"
-- xsd:restriction/xsd:minInclusive="0.0"
reciprocal_angle_beta DECIMAL CHECK ( reciprocal_angle_beta >= 0.0 AND reciprocal_angle_beta <= 180.0 ) ,
-- omit an attribute having a fixed value: @units="degrees"
reciprocal_angle_beta_esd DECIMAL ,
-- xsd:restriction/xsd:maxInclusive="180.0"
-- xsd:restriction/xsd:minInclusive="0.0"
reciprocal_angle_gamma DECIMAL CHECK ( reciprocal_angle_gamma >= 0.0 AND reciprocal_angle_gamma <= 180.0 ) ,
-- omit an attribute having a fixed value: @units="degrees"
reciprocal_angle_gamma_esd DECIMAL ,
-- xsd:restriction/xsd:minInclusive="0.0"
reciprocal_length_a DECIMAL CHECK ( reciprocal_length_a >= 0.0 ) ,
-- omit an attribute having a fixed value: @units="reciprocal_angstroms"
reciprocal_length_a_esd DECIMAL ,
-- xsd:restriction/xsd:minInclusive="0.0"
reciprocal_length_b DECIMAL CHECK ( reciprocal_length_b >= 0.0 ) ,
-- omit an attribute having a fixed value: @units="reciprocal_angstroms"
reciprocal_length_b_esd DECIMAL ,
-- xsd:restriction/xsd:minInclusive="0.0"
reciprocal_length_c DECIMAL CHECK ( reciprocal_length_c >= 0.0 ) ,
-- omit an attribute having a fixed value: @units="reciprocal_angstroms"
reciprocal_length_c_esd DECIMAL ,
-- xsd:restriction/xsd:minInclusive="0.0"
volume DECIMAL CHECK ( volume >= 0.0 ) ,
-- omit an attribute having a fixed value: @units="angstroms_cubed"
volume_esd DECIMAL ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from cell_measurementType)
-- 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. 293 3 31 11 1.54 Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. 25 293 31 25
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE cell_measurement (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- omit an attribute having a fixed value: @units="kilopascals"
pressure DECIMAL ,
-- omit an attribute having a fixed value: @units="kilopascals"
pressure_esd DECIMAL ,
radiation TEXT ,
reflns_used INTEGER ,
-- xsd:restriction/xsd:minInclusive="0.0"
temp DECIMAL CHECK ( temp >= 0.0 ) ,
-- omit an attribute having a fixed value: @units="kelvins"
temp_esd DECIMAL ,
-- xsd:restriction/xsd:maxInclusive="90.0"
-- xsd:restriction/xsd:minInclusive="0.0"
theta_max DECIMAL CHECK ( theta_max >= 0.0 AND theta_max <= 90.0 ) ,
-- xsd:restriction/xsd:maxInclusive="90.0"
-- xsd:restriction/xsd:minInclusive="0.0"
theta_min DECIMAL CHECK ( theta_min >= 0.0 AND theta_min <= 90.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
wavelength DECIMAL CHECK ( wavelength >= 0.0 ) ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from cell_measurement_reflnType)
-- 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). 8.67 9.45 9.46 8.93 7.53 23.77 23.78 11.14
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE cell_measurement_refln (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:maxInclusive="90.0"
-- xsd:restriction/xsd:minInclusive="0.0"
theta DECIMAL CHECK ( theta >= 0.0 AND theta <= 90.0 ) ,
-- ATTRIBUTE
index_h INTEGER NOT NULL ,
-- ATTRIBUTE
index_k INTEGER NOT NULL ,
-- ATTRIBUTE
index_l INTEGER NOT NULL
);
--
-- (quoted from chem_comp_angleType)
-- 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. 110.8 110.1 110.3 108.3 118.4 117.8 114.0 123.8 120.8 120.5
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE chem_comp_angle (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:maxInclusive="180.0"
-- xsd:restriction/xsd:minInclusive="0.0"
value_angle DECIMAL CHECK ( value_angle >= 0.0 AND value_angle <= 180.0 ) ,
-- xsd:restriction/xsd:maxInclusive="180.0"
-- xsd:restriction/xsd:minInclusive="0.0"
value_angle_esd DECIMAL CHECK ( value_angle_esd >= 0.0 AND value_angle_esd <= 180.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
value_dist DECIMAL CHECK ( value_dist >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
value_dist_esd DECIMAL CHECK ( value_dist_esd >= 0.0 ) ,
-- ATTRIBUTE
atom_id_1 TEXT NOT NULL ,
-- ATTRIBUTE
atom_id_2 TEXT NOT NULL ,
-- ATTRIBUTE
atom_id_3 TEXT NOT NULL ,
-- ATTRIBUTE
comp_id TEXT NOT NULL
);
--
-- (quoted from chem_comp_bondType)
-- 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. sing sing doub sing sing arom arom arom arom arom arom sing sing doub sing sing sing
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_chem_comp_bond_pdbx_aromatic_flag CASCADE;
CREATE TYPE ENUM_chem_comp_bond_pdbx_aromatic_flag AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_chem_comp_bond_pdbx_stereo_config CASCADE;
CREATE TYPE ENUM_chem_comp_bond_pdbx_stereo_config AS ENUM ( 'E', 'Z', 'N' );
DROP TYPE IF EXISTS ENUM_chem_comp_bond_value_order CASCADE;
CREATE TYPE ENUM_chem_comp_bond_value_order AS ENUM ( 'sing', 'doub', 'trip', 'quad', 'arom', 'poly', 'delo', 'pi' );
CREATE TABLE chem_comp_bond (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
pdbx_aromatic_flag ENUM_chem_comp_bond_pdbx_aromatic_flag ,
pdbx_ordinal INTEGER ,
pdbx_stereo_config ENUM_chem_comp_bond_pdbx_stereo_config ,
-- xsd:restriction/xsd:minInclusive="0.0"
value_dist DECIMAL CHECK ( value_dist >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
value_dist_esd DECIMAL CHECK ( value_dist_esd >= 0.0 ) ,
value_order ENUM_chem_comp_bond_value_order ,
-- ATTRIBUTE
atom_id_1 TEXT NOT NULL ,
-- ATTRIBUTE
atom_id_2 TEXT NOT NULL ,
-- ATTRIBUTE
comp_id TEXT NOT NULL
);
--
-- (quoted from chem_comp_chirType)
-- 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. CA CA
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_chem_comp_chir_atom_config CASCADE;
CREATE TYPE ENUM_chem_comp_chir_atom_config AS ENUM ( 'R', 'S' );
DROP TYPE IF EXISTS ENUM_chem_comp_chir_volume_flag CASCADE;
CREATE TYPE ENUM_chem_comp_chir_volume_flag AS ENUM ( 'sign', 'nosign' );
CREATE TABLE chem_comp_chir (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
atom_config ENUM_chem_comp_chir_atom_config ,
atom_id TEXT ,
number_atoms_all INTEGER ,
number_atoms_nh INTEGER ,
volume_flag ENUM_chem_comp_chir_volume_flag ,
-- omit an attribute having a fixed value: @units="angstroms_cubed"
volume_three DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_cubed"
volume_three_esd DECIMAL ,
-- ATTRIBUTE
comp_id TEXT NOT NULL ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from chem_comp_chir_atomType)
-- 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE chem_comp_chir_atom (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- omit an attribute having a fixed value: @units="angstroms"
dev DECIMAL ,
-- ATTRIBUTE
atom_id TEXT NOT NULL ,
-- ATTRIBUTE
chir_id TEXT NOT NULL ,
-- ATTRIBUTE
comp_id TEXT NOT NULL
);
--
-- (quoted from chem_comp_linkType)
-- Data items in the CHEM_COMP_LINK category give details about the links between chemical components.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE chem_comp_link (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
type_comp_1 TEXT ,
type_comp_2 TEXT ,
-- ATTRIBUTE
link_id TEXT NOT NULL
);
--
-- (quoted from chem_comp_planeType)
-- 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE chem_comp_plane (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
number_atoms_all INTEGER ,
number_atoms_nh INTEGER ,
-- ATTRIBUTE
comp_id TEXT NOT NULL ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from chem_comp_plane_atomType)
-- 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE chem_comp_plane_atom (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- omit an attribute having a fixed value: @units="angstroms"
dist_esd DECIMAL ,
-- ATTRIBUTE
atom_id TEXT NOT NULL ,
-- ATTRIBUTE
comp_id TEXT NOT NULL ,
-- ATTRIBUTE
plane_id TEXT NOT NULL
);
--
-- (quoted from chem_comp_torType)
-- 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. N CA CB CG CA CB CG CD1 CB CG CD1 CE1 CB CG CD2 CE2 CG CD1 CE1 CZ CD1 CE1 CZ CE2 CE1 CZ CE2 CD2
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE chem_comp_tor (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
atom_id_1 TEXT ,
atom_id_2 TEXT ,
atom_id_3 TEXT ,
atom_id_4 TEXT ,
-- ATTRIBUTE
comp_id TEXT NOT NULL ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from chem_comp_tor_valueType)
-- 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. -60.0 2.88 180.0 3.72 60.0 2.88 90.0 3.34 -90.0 3.34 180.0 3.75 180.0 3.75 0.0 2.80 0.0 2.80 0.0 2.80
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE chem_comp_tor_value (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:maxInclusive="180.0"
-- xsd:restriction/xsd:minInclusive="-180.0"
angle DECIMAL CHECK ( angle >= -180.0 AND angle <= 180.0 ) ,
-- xsd:restriction/xsd:maxInclusive="180.0"
-- xsd:restriction/xsd:minInclusive="-180.0"
angle_esd DECIMAL CHECK ( angle_esd >= -180.0 AND angle_esd <= 180.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
dist DECIMAL CHECK ( dist >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
dist_esd DECIMAL CHECK ( dist_esd >= 0.0 ) ,
-- ATTRIBUTE
comp_id TEXT NOT NULL ,
-- ATTRIBUTE
tor_id TEXT NOT NULL
);
--
-- (quoted from chem_link_angleType)
-- 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. 1 1 1 111.2 2.8 1 1 1 120.8 1.7 1 1 2 116.2 2.0 1 1 2 123.0 1.6 1 2 2 121.7 1.8
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_chem_link_angle_atom_1_comp_id CASCADE;
CREATE TYPE ENUM_chem_link_angle_atom_1_comp_id AS ENUM ( '1', '2' );
DROP TYPE IF EXISTS ENUM_chem_link_angle_atom_2_comp_id CASCADE;
CREATE TYPE ENUM_chem_link_angle_atom_2_comp_id AS ENUM ( '1', '2' );
DROP TYPE IF EXISTS ENUM_chem_link_angle_atom_3_comp_id CASCADE;
CREATE TYPE ENUM_chem_link_angle_atom_3_comp_id AS ENUM ( '1', '2' );
CREATE TABLE chem_link_angle (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
atom_1_comp_id ENUM_chem_link_angle_atom_1_comp_id ,
atom_2_comp_id ENUM_chem_link_angle_atom_2_comp_id ,
atom_3_comp_id ENUM_chem_link_angle_atom_3_comp_id ,
-- xsd:restriction/xsd:maxInclusive="180.0"
-- xsd:restriction/xsd:minInclusive="0.0"
value_angle DECIMAL CHECK ( value_angle >= 0.0 AND value_angle <= 180.0 ) ,
-- xsd:restriction/xsd:maxInclusive="180.0"
-- xsd:restriction/xsd:minInclusive="0.0"
value_angle_esd DECIMAL CHECK ( value_angle_esd >= 0.0 AND value_angle_esd <= 180.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
value_dist DECIMAL CHECK ( value_dist >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
value_dist_esd DECIMAL CHECK ( value_dist_esd >= 0.0 ) ,
-- ATTRIBUTE
atom_id_1 TEXT NOT NULL ,
-- ATTRIBUTE
atom_id_2 TEXT NOT NULL ,
-- ATTRIBUTE
atom_id_3 TEXT NOT NULL ,
-- ATTRIBUTE
link_id TEXT NOT NULL
);
--
-- (quoted from chem_link_bondType)
-- 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. 1 1 1.458 0.019 1 1 1.525 0.021 1 2 1.329 0.014 1 1 1.231 0.020
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_chem_link_bond_atom_1_comp_id CASCADE;
CREATE TYPE ENUM_chem_link_bond_atom_1_comp_id AS ENUM ( '1', '2' );
DROP TYPE IF EXISTS ENUM_chem_link_bond_atom_2_comp_id CASCADE;
CREATE TYPE ENUM_chem_link_bond_atom_2_comp_id AS ENUM ( '1', '2' );
DROP TYPE IF EXISTS ENUM_chem_link_bond_value_order CASCADE;
CREATE TYPE ENUM_chem_link_bond_value_order AS ENUM ( 'sing', 'doub', 'trip', 'quad', 'arom', 'poly', 'delo', 'pi' );
CREATE TABLE chem_link_bond (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
atom_1_comp_id ENUM_chem_link_bond_atom_1_comp_id ,
atom_2_comp_id ENUM_chem_link_bond_atom_2_comp_id ,
-- xsd:restriction/xsd:minInclusive="0.0"
value_dist DECIMAL CHECK ( value_dist >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
value_dist_esd DECIMAL CHECK ( value_dist_esd >= 0.0 ) ,
value_order ENUM_chem_link_bond_value_order ,
-- ATTRIBUTE
atom_id_1 TEXT NOT NULL ,
-- ATTRIBUTE
atom_id_2 TEXT NOT NULL ,
-- ATTRIBUTE
link_id TEXT NOT NULL
);
--
-- (quoted from chem_link_chirType)
-- 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_chem_link_chir_atom_comp_id CASCADE;
CREATE TYPE ENUM_chem_link_chir_atom_comp_id AS ENUM ( '1', '2' );
DROP TYPE IF EXISTS ENUM_chem_link_chir_atom_config CASCADE;
CREATE TYPE ENUM_chem_link_chir_atom_config AS ENUM ( 'R', 'S' );
DROP TYPE IF EXISTS ENUM_chem_link_chir_volume_flag CASCADE;
CREATE TYPE ENUM_chem_link_chir_volume_flag AS ENUM ( 'sign', 'nosign' );
CREATE TABLE chem_link_chir (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
atom_comp_id ENUM_chem_link_chir_atom_comp_id ,
atom_config ENUM_chem_link_chir_atom_config ,
atom_id TEXT ,
number_atoms_all INTEGER ,
number_atoms_nh INTEGER ,
volume_flag ENUM_chem_link_chir_volume_flag ,
-- omit an attribute having a fixed value: @units="angstroms_cubed"
volume_three DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_cubed"
volume_three_esd DECIMAL ,
-- ATTRIBUTE
id TEXT NOT NULL ,
-- ATTRIBUTE
link_id TEXT NOT NULL
);
--
-- (quoted from chem_link_chir_atomType)
-- Data items in the CHEM_LINK_CHIR_ATOM category enumerate the atoms bonded to a chiral atom in a link between two chemical components.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_chem_link_chir_atom_atom_comp_id CASCADE;
CREATE TYPE ENUM_chem_link_chir_atom_atom_comp_id AS ENUM ( '1', '2' );
CREATE TABLE chem_link_chir_atom (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
atom_comp_id ENUM_chem_link_chir_atom_atom_comp_id ,
-- omit an attribute having a fixed value: @units="angstroms"
dev DECIMAL ,
-- ATTRIBUTE
atom_id TEXT NOT NULL ,
-- ATTRIBUTE
chir_id TEXT NOT NULL
);
--
-- (quoted from chem_link_planeType)
-- 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE chem_link_plane (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
number_atoms_all INTEGER ,
number_atoms_nh INTEGER ,
-- ATTRIBUTE
id TEXT NOT NULL ,
-- ATTRIBUTE
link_id TEXT NOT NULL
);
--
-- (quoted from chem_link_plane_atomType)
-- Data items in the CHEM_LINK_PLANE_ATOM category enumerate the atoms in a plane in a link between two chemical components.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_chem_link_plane_atom_atom_comp_id CASCADE;
CREATE TYPE ENUM_chem_link_plane_atom_atom_comp_id AS ENUM ( '1', '2' );
CREATE TABLE chem_link_plane_atom (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
atom_comp_id ENUM_chem_link_plane_atom_atom_comp_id ,
-- ATTRIBUTE
atom_id TEXT NOT NULL ,
-- ATTRIBUTE
plane_id TEXT NOT NULL
);
--
-- (quoted from chem_link_torType)
-- 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_chem_link_tor_atom_1_comp_id CASCADE;
CREATE TYPE ENUM_chem_link_tor_atom_1_comp_id AS ENUM ( '1', '2' );
DROP TYPE IF EXISTS ENUM_chem_link_tor_atom_2_comp_id CASCADE;
CREATE TYPE ENUM_chem_link_tor_atom_2_comp_id AS ENUM ( '1', '2' );
DROP TYPE IF EXISTS ENUM_chem_link_tor_atom_3_comp_id CASCADE;
CREATE TYPE ENUM_chem_link_tor_atom_3_comp_id AS ENUM ( '1', '2' );
DROP TYPE IF EXISTS ENUM_chem_link_tor_atom_4_comp_id CASCADE;
CREATE TYPE ENUM_chem_link_tor_atom_4_comp_id AS ENUM ( '1', '2' );
CREATE TABLE chem_link_tor (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
atom_1_comp_id ENUM_chem_link_tor_atom_1_comp_id ,
atom_2_comp_id ENUM_chem_link_tor_atom_2_comp_id ,
atom_3_comp_id ENUM_chem_link_tor_atom_3_comp_id ,
atom_4_comp_id ENUM_chem_link_tor_atom_4_comp_id ,
atom_id_1 TEXT ,
atom_id_2 TEXT ,
atom_id_3 TEXT ,
atom_id_4 TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL ,
-- ATTRIBUTE
link_id TEXT NOT NULL
);
--
-- (quoted from chem_link_tor_valueType)
-- 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE chem_link_tor_value (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:maxInclusive="180.0"
-- xsd:restriction/xsd:minInclusive="-180.0"
angle DECIMAL CHECK ( angle >= -180.0 AND angle <= 180.0 ) ,
-- xsd:restriction/xsd:maxInclusive="180.0"
-- xsd:restriction/xsd:minInclusive="-180.0"
angle_esd DECIMAL CHECK ( angle_esd >= -180.0 AND angle_esd <= 180.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
dist DECIMAL CHECK ( dist >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
dist_esd DECIMAL CHECK ( dist_esd >= 0.0 ) ,
-- ATTRIBUTE
tor_id TEXT NOT NULL
);
--
-- (quoted from chemicalType)
-- 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]. trans-bis(tricyclohexylphosphine)tetracarbonylmolybdenum(0)
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_chemical_absolute_configuration CASCADE;
CREATE TYPE ENUM_chemical_absolute_configuration AS ENUM ( 'rm', 'ad', 'rmad', 'syn', 'unk' );
CREATE TABLE chemical (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
absolute_configuration ENUM_chemical_absolute_configuration ,
compound_source TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
melting_point DECIMAL CHECK ( melting_point >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
melting_point_gt DECIMAL CHECK ( melting_point_gt >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
melting_point_lt DECIMAL CHECK ( melting_point_lt >= 0.0 ) ,
name_common TEXT ,
name_mineral TEXT ,
name_structure_type TEXT ,
name_systematic TEXT ,
optical_rotation TEXT ,
properties_biological TEXT ,
properties_physical TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
temperature_decomposition DECIMAL CHECK ( temperature_decomposition >= 0.0 ) ,
-- omit an attribute having a fixed value: @units="kelvins"
temperature_decomposition_esd DECIMAL ,
-- xsd:restriction/xsd:minInclusive="0.0"
temperature_decomposition_gt DECIMAL CHECK ( temperature_decomposition_gt >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
temperature_decomposition_lt DECIMAL CHECK ( temperature_decomposition_lt >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
temperature_sublimation DECIMAL CHECK ( temperature_sublimation >= 0.0 ) ,
-- omit an attribute having a fixed value: @units="kelvins"
temperature_sublimation_esd DECIMAL ,
-- xsd:restriction/xsd:minInclusive="0.0"
temperature_sublimation_gt DECIMAL CHECK ( temperature_sublimation_gt >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
temperature_sublimation_lt DECIMAL CHECK ( temperature_sublimation_lt >= 0.0 ) ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from chemical_conn_bondType)
-- 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]. doub sing sing sing sing sing sing sing sing doub sing sing sing sing sing sing sing sing sing sing sing sing sing sing sing sing sing sing sing sing sing sing sing
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_chemical_conn_bond_type CASCADE;
CREATE TYPE ENUM_chemical_conn_bond_type AS ENUM ( 'sing', 'doub', 'trip', 'quad', 'arom', 'poly', 'delo', 'pi' );
CREATE TABLE chemical_conn_bond (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
type ENUM_chemical_conn_bond_type ,
-- ATTRIBUTE
atom_1 INTEGER NOT NULL ,
-- ATTRIBUTE
atom_2 INTEGER NOT NULL
);
--
-- (quoted from chemical_formulaType)
-- 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]. C18 H25 N O3 C18 H25 N O3 303.40
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE chemical_formula (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
analytical TEXT ,
iupac TEXT ,
moiety TEXT ,
structural TEXT ,
sum TEXT ,
-- xsd:restriction/xsd:minInclusive="1.0"
weight DECIMAL CHECK ( weight >= 1.0 ) ,
-- xsd:restriction/xsd:minInclusive="1.0"
weight_meas DECIMAL CHECK ( weight_meas >= 1.0 ) ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from citation_authorType)
-- 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE citation_author (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"identifier_ORCID" TEXT ,
-- ATTRIBUTE
citation_id TEXT NOT NULL ,
-- ATTRIBUTE
name TEXT NOT NULL ,
-- ATTRIBUTE
ordinal INTEGER NOT NULL
);
--
-- (quoted from citation_editorType)
-- 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE citation_editor (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
ordinal INTEGER ,
-- ATTRIBUTE
citation_id TEXT NOT NULL ,
-- ATTRIBUTE
name TEXT NOT NULL
);
--
-- (quoted from computingType)
-- 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]. CAD-4 (Enraf-Nonius, 1989) CAD-4 (Enraf-Nonius, 1989) CFEO (Solans, 1978) ORTEPII (Johnson, 1976) PARST (Nardelli, 1983) SHELXL93 (Sheldrick, 1993) SHELXS86 (Sheldrick, 1990)
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE computing (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
cell_refinement TEXT ,
data_collection TEXT ,
data_reduction TEXT ,
molecular_graphics TEXT ,
pdbx_data_reduction_ds TEXT ,
pdbx_data_reduction_ii TEXT ,
pdbx_structure_refinement_method TEXT ,
publication_material TEXT ,
structure_refinement TEXT ,
structure_solution TEXT ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from databaseType)
-- 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE database (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"CSD_history" TEXT ,
"code_CAS" TEXT ,
"code_CSD" TEXT ,
"code_ICSD" TEXT ,
"code_MDF" TEXT ,
"code_NBS" TEXT ,
"code_PDB" TEXT ,
"code_PDF" TEXT ,
code_depnum_ccdc_archive TEXT ,
code_depnum_ccdc_fiz TEXT ,
code_depnum_ccdc_journal TEXT ,
"journal_ASTM" TEXT ,
"journal_CSD" TEXT ,
"pdbx_code_NDB" TEXT ,
"pdbx_code_PDB" TEXT ,
"pdbx_related_codes_PDB" TEXT ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from database_2Type)
-- 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_database_2_database_id CASCADE;
CREATE TYPE ENUM_database_2_database_id AS ENUM ( 'AlphaFoldDB', 'CAS', 'CSD', 'EMDB', 'ICSD', 'ModelArchive', 'MDF', 'MODBASE', 'NDB', 'NBS', 'PDB', 'PDB-Dev', 'PDF', 'RCSB', 'SWISS-MODEL_REPOSITORY', 'EBI', 'PDBE', 'BMRB', 'WWPDB', 'PDB_ACC' );
CREATE TABLE database_2 (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"pdbx_DOI" TEXT ,
pdbx_database_accession TEXT ,
-- ATTRIBUTE
database_code TEXT NOT NULL ,
-- ATTRIBUTE
database_id ENUM_database_2_database_id NOT NULL
);
--
-- (quoted from database_PDB_caveatType)
-- 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. THE CRYSTAL TRANSFORMATION IS IN ERROR BUT IS UNCORRECTABLE AT THIS TIME
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE "database_PDB_caveat" (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
text TEXT ,
-- ATTRIBUTE
id INTEGER NOT NULL
);
--
-- (quoted from database_PDB_matrixType)
-- 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE "database_PDB_matrix" (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
origx11 DECIMAL ,
origx12 DECIMAL ,
origx13 DECIMAL ,
origx21 DECIMAL ,
origx22 DECIMAL ,
origx23 DECIMAL ,
origx31 DECIMAL ,
origx32 DECIMAL ,
origx33 DECIMAL ,
origx_vector1 DECIMAL ,
origx_vector2 DECIMAL ,
origx_vector3 DECIMAL ,
scale11 DECIMAL ,
scale12 DECIMAL ,
scale13 DECIMAL ,
scale21 DECIMAL ,
scale22 DECIMAL ,
scale23 DECIMAL ,
scale31 DECIMAL ,
scale32 DECIMAL ,
scale33 DECIMAL ,
scale_vector1 DECIMAL ,
scale_vector2 DECIMAL ,
scale_vector3 DECIMAL ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from database_PDB_remarkType)
-- 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. 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) THE TWO CHAINS OF THE DIMERIC ENZYME HAS BEEN ASSIGNED THE CHAIN INDICATORS *A* AND *B*.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE "database_PDB_remark" (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
text TEXT ,
-- ATTRIBUTE
id INTEGER NOT NULL
);
--
-- (quoted from database_PDB_rev_recordType)
-- 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. Error fix - incorrect connection between atoms 2312 and 2317 For consistency with 1995-08-04 style-guide Based on new data from author
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE "database_PDB_rev_record" (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
-- ATTRIBUTE
rev_num INTEGER NOT NULL ,
-- ATTRIBUTE
type TEXT NOT NULL
);
--
-- (quoted from database_PDB_tvectType)
-- 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE "database_PDB_tvect" (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
vector1 DECIMAL ,
vector2 DECIMAL ,
vector3 DECIMAL ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from diffrn_attenuatorType)
-- 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]. 16.976
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE diffrn_attenuator (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
material TEXT ,
-- xsd:restriction/xsd:minInclusive="1.0"
scale DECIMAL CHECK ( scale >= 1.0 ) ,
-- ATTRIBUTE
code TEXT NOT NULL
);
--
-- (quoted from diffrn_detectorType)
-- 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. multiwire Siemens
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE diffrn_detector (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
area_resol_mean DECIMAL CHECK ( area_resol_mean >= 0.0 ) ,
details TEXT ,
detector TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
dtime DECIMAL CHECK ( dtime >= 0.0 ) ,
id TEXT ,
-- xsd:restriction/xsd:minInclusive="1"
number_of_axes INTEGER CHECK ( number_of_axes >= 1 ) ,
pdbx_collection_date TEXT ,
-- omit an attribute having a fixed value: @units="seconds"
pdbx_collection_time_total DECIMAL ,
pdbx_frames_total INTEGER ,
-- xsd:restriction/xsd:minInclusive="0.0"
pdbx_frequency DECIMAL CHECK ( pdbx_frequency >= 0.0 ) ,
type TEXT ,
-- ATTRIBUTE
diffrn_id TEXT NOT NULL
);
--
-- (quoted from diffrn_detector_axisType)
-- Data items in the DIFFRN_DETECTOR_AXIS category associate axes with detectors.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE diffrn_detector_axis (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- ATTRIBUTE
axis_id TEXT NOT NULL ,
-- ATTRIBUTE
detector_id TEXT NOT NULL
);
--
-- (quoted from diffrn_detector_elementType)
-- 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. 201.5 201.5 mm -1.8 201.5 mm 201.6 -1.4 mm -1.7 -1.5 mm
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_diffrn_detector_element_reference_center_units CASCADE;
CREATE TYPE ENUM_diffrn_detector_element_reference_center_units AS ENUM ( 'mm', 'pixels', 'bins' );
CREATE TABLE diffrn_detector_element (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
reference_center_fast DECIMAL ,
reference_center_slow DECIMAL ,
reference_center_units ENUM_diffrn_detector_element_reference_center_units ,
-- ATTRIBUTE
detector_id TEXT NOT NULL ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from diffrn_measurementType)
-- 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. 440 frames, 0.20 degrees, 150 sec, detector distance 12 cm, detector angle 22.5 degrees 3-circle camera none Supper model x omega scan Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. Philips PW1100/20 diffractometer \q/2\q
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE diffrn_measurement (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
device TEXT ,
device_details TEXT ,
device_type TEXT ,
method TEXT ,
-- map XSD date (xsd:date) to SQL DATE
pdbx_date DATE ,
specimen_support TEXT ,
-- ATTRIBUTE
diffrn_id TEXT NOT NULL
);
--
-- (quoted from diffrn_orient_matrixType)
-- 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. -0.071479 0.020208 0.039076 0.035372 0.056209 0.078324 -0.007470 0.067854 -0.017832 reciprocal axis matrix, multiplies hkl vector to generate diffractometer xyz vector and diffractometer angles
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE diffrn_orient_matrix (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"UB11" DECIMAL ,
"UB12" DECIMAL ,
"UB13" DECIMAL ,
"UB21" DECIMAL ,
"UB22" DECIMAL ,
"UB23" DECIMAL ,
"UB31" DECIMAL ,
"UB32" DECIMAL ,
"UB33" DECIMAL ,
type TEXT ,
-- ATTRIBUTE
diffrn_id TEXT NOT NULL
);
--
-- (quoted from diffrn_orient_reflnType)
-- 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. -28.45 -11.32 5.33 101.78 0.00 10.66
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE diffrn_orient_refln (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- omit an attribute having a fixed value: @units="degrees"
angle_chi DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
angle_kappa DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
angle_omega DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
angle_phi DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
angle_psi DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
angle_theta DECIMAL ,
-- ATTRIBUTE
diffrn_id TEXT NOT NULL ,
-- ATTRIBUTE
index_h INTEGER NOT NULL ,
-- ATTRIBUTE
index_k INTEGER NOT NULL ,
-- ATTRIBUTE
index_l INTEGER NOT NULL
);
--
-- (quoted from diffrn_radiationType)
-- 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. 0.3 mm double pinhole graphite Cu K\a 1 Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. graphite Cu K\a 1
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_diffrn_radiation_pdbx_monochromatic_or_laue_m_l CASCADE;
CREATE TYPE ENUM_diffrn_radiation_pdbx_monochromatic_or_laue_m_l AS ENUM ( 'M', 'L' );
DROP TYPE IF EXISTS ENUM_diffrn_radiation_pdbx_scattering_type CASCADE;
CREATE TYPE ENUM_diffrn_radiation_pdbx_scattering_type AS ENUM ( 'x-ray', 'neutron', 'electron' );
DROP TYPE IF EXISTS ENUM_diffrn_radiation_probe CASCADE;
CREATE TYPE ENUM_diffrn_radiation_probe AS ENUM ( 'x-ray', 'neutron', 'electron', 'gamma' );
DROP TYPE IF EXISTS ENUM_diffrn_radiation_xray_symbol CASCADE;
CREATE TYPE ENUM_diffrn_radiation_xray_symbol AS ENUM ( 'K-L~3~', 'K-L~2~', 'K-M~3~', 'K-L~2,3~' );
CREATE TABLE diffrn_radiation (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
collimation TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
filter_edge DECIMAL CHECK ( filter_edge >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
inhomogeneity DECIMAL CHECK ( inhomogeneity >= 0.0 ) ,
monochromator TEXT ,
pdbx_analyzer TEXT ,
pdbx_diffrn_protocol TEXT ,
pdbx_monochromatic_or_laue_m_l ENUM_diffrn_radiation_pdbx_monochromatic_or_laue_m_l ,
pdbx_scattering_type ENUM_diffrn_radiation_pdbx_scattering_type ,
pdbx_wavelength TEXT ,
pdbx_wavelength_list TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
polarisn_norm DECIMAL CHECK ( polarisn_norm >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
polarisn_ratio DECIMAL CHECK ( polarisn_ratio >= 0.0 ) ,
probe ENUM_diffrn_radiation_probe ,
type TEXT ,
wavelength_id TEXT ,
xray_symbol ENUM_diffrn_radiation_xray_symbol ,
-- ATTRIBUTE
diffrn_id TEXT NOT NULL
);
--
-- (quoted from diffrn_radiation_wavelengthType)
-- 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. 1.54 1.0
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE diffrn_radiation_wavelength (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
wavelength DECIMAL CHECK ( wavelength >= 0.0 ) ,
-- xsd:restriction/xsd:maxInclusive="1.0"
-- xsd:restriction/xsd:minInclusive="0.0"
wt DECIMAL CHECK ( wt >= 0.0 AND wt <= 1.0 ) ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from diffrn_reflnType)
-- 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. 32.21 20.12 11.54 176.02 0.00 23.08 Ni.005 22 25 3450 321 3499 0.04 0.02 1.00 4 0 2 202.56 2.18 A24 om mo 1.2 900.00 1.0 0.25426 1 1.54184 Cu1fixed
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_diffrn_refln_scan_mode CASCADE;
CREATE TYPE ENUM_diffrn_refln_scan_mode AS ENUM ( 'om', 'ot', 'q' );
DROP TYPE IF EXISTS ENUM_diffrn_refln_scan_mode_backgd CASCADE;
CREATE TYPE ENUM_diffrn_refln_scan_mode_backgd AS ENUM ( 'st', 'mo' );
CREATE TABLE diffrn_refln (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- omit an attribute having a fixed value: @units="degrees"
angle_chi DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
angle_kappa DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
angle_omega DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
angle_phi DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
angle_psi DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
angle_theta DECIMAL ,
attenuator_code TEXT ,
class_code TEXT ,
-- xsd:restriction/xsd:minInclusive="0"
counts_bg_1 INTEGER CHECK ( counts_bg_1 >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
counts_bg_2 INTEGER CHECK ( counts_bg_2 >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
counts_net INTEGER CHECK ( counts_net >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
counts_peak INTEGER CHECK ( counts_peak >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
counts_total INTEGER CHECK ( counts_total >= 0 ) ,
-- xsd:restriction/xsd:maxInclusive="90.0"
-- xsd:restriction/xsd:minInclusive="0.0"
detect_slit_horiz DECIMAL CHECK ( detect_slit_horiz >= 0.0 AND detect_slit_horiz <= 90.0 ) ,
-- xsd:restriction/xsd:maxInclusive="90.0"
-- xsd:restriction/xsd:minInclusive="0.0"
detect_slit_vert DECIMAL CHECK ( detect_slit_vert >= 0.0 AND detect_slit_vert <= 90.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
elapsed_time DECIMAL CHECK ( elapsed_time >= 0.0 ) ,
frame_id TEXT ,
index_h INTEGER ,
index_k INTEGER ,
index_l INTEGER ,
intensity_net DECIMAL ,
-- xsd:restriction/xsd:minInclusive="0"
intensity_sigma DECIMAL CHECK ( intensity_sigma >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
intensity_u DECIMAL CHECK ( intensity_u >= 0.0 ) ,
pdbx_batch_id TEXT ,
pdbx_detector_calc_fast DECIMAL ,
pdbx_detector_calc_slow DECIMAL ,
pdbx_detector_obs_fast DECIMAL ,
pdbx_detector_obs_slow DECIMAL ,
pdbx_detector_x DECIMAL ,
pdbx_detector_y DECIMAL ,
-- xsd:restriction/xsd:minInclusive="0"
pdbx_image_id INTEGER CHECK ( pdbx_image_id >= 0 ) ,
pdbx_panel_mapping_id TEXT ,
-- omit an attribute having a fixed value: @units="degrees"
pdbx_rotation_angle DECIMAL ,
-- xsd:restriction/xsd:minInclusive="0.0"
pdbx_scale_value DECIMAL CHECK ( pdbx_scale_value >= 0.0 ) ,
-- omit an attribute having a fixed value: @units="degrees"
pdbx_scan_angle DECIMAL ,
scale_group_code TEXT ,
scan_mode ENUM_diffrn_refln_scan_mode ,
scan_mode_backgd ENUM_diffrn_refln_scan_mode_backgd ,
-- omit an attribute having a fixed value: @units="degrees_per_minute"
scan_rate DECIMAL ,
-- omit an attribute having a fixed value: @units="seconds"
scan_time_backgd DECIMAL ,
-- xsd:restriction/xsd:maxInclusive="90.0"
-- xsd:restriction/xsd:minInclusive="0.0"
scan_width DECIMAL CHECK ( scan_width >= 0.0 AND scan_width <= 90.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
sint_over_lambda DECIMAL CHECK ( sint_over_lambda >= 0.0 ) ,
standard_code TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
wavelength DECIMAL CHECK ( wavelength >= 0.0 ) ,
wavelength_id TEXT ,
-- ATTRIBUTE
diffrn_id TEXT NOT NULL ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from diffrn_reflnsType)
-- 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE diffrn_reflns (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
"av_R_equivalents" DECIMAL CHECK ( "av_R_equivalents" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"av_sigmaI_over_netI" DECIMAL CHECK ( "av_sigmaI_over_netI" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"av_unetI_over_netI" DECIMAL CHECK ( "av_unetI_over_netI" >= 0.0 ) ,
limit_h_max INTEGER ,
limit_h_min INTEGER ,
limit_k_max INTEGER ,
limit_k_min INTEGER ,
limit_l_max INTEGER ,
limit_l_min INTEGER ,
-- xsd:restriction/xsd:minInclusive="0"
number INTEGER CHECK ( number >= 0 ) ,
"pdbx_Rmerge_I_obs" DECIMAL ,
"pdbx_Rsym_value" DECIMAL ,
pdbx_chi_squared DECIMAL ,
pdbx_d_res_high DECIMAL ,
pdbx_d_res_low DECIMAL ,
pdbx_number_obs INTEGER ,
pdbx_observed_criterion DECIMAL ,
pdbx_percent_possible_obs DECIMAL ,
pdbx_redundancy DECIMAL ,
pdbx_rejects INTEGER ,
reduction_process TEXT ,
-- xsd:restriction/xsd:maxInclusive="90.0"
-- xsd:restriction/xsd:minInclusive="0.0"
theta_max DECIMAL CHECK ( theta_max >= 0.0 AND theta_max <= 90.0 ) ,
-- xsd:restriction/xsd:maxInclusive="90.0"
-- xsd:restriction/xsd:minInclusive="0.0"
theta_min DECIMAL CHECK ( theta_min >= 0.0 AND theta_min <= 90.0 ) ,
transf_matrix11 DECIMAL ,
transf_matrix12 DECIMAL ,
transf_matrix13 DECIMAL ,
transf_matrix21 DECIMAL ,
transf_matrix22 DECIMAL ,
transf_matrix23 DECIMAL ,
transf_matrix31 DECIMAL ,
transf_matrix32 DECIMAL ,
transf_matrix33 DECIMAL ,
-- ATTRIBUTE
diffrn_id TEXT NOT NULL
);
--
-- (quoted from diffrn_reflns_classType)
-- 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. 0.015 0.551 6.136 m=0; main reflections 1580 0.010 0.551 6.136 m=1; first-order satellites 1045
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE diffrn_reflns_class (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
"av_R_eq" DECIMAL CHECK ( "av_R_eq" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"av_sgI_over_I" DECIMAL CHECK ( "av_sgI_over_I" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"av_uI_over_I" DECIMAL CHECK ( "av_uI_over_I" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
d_res_high DECIMAL CHECK ( d_res_high >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
d_res_low DECIMAL CHECK ( d_res_low >= 0.0 ) ,
description TEXT ,
-- xsd:restriction/xsd:minInclusive="0"
number INTEGER CHECK ( number >= 0 ) ,
-- ATTRIBUTE
code TEXT NOT NULL
);
--
-- (quoted from diffrn_scale_groupType)
-- 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. 1.021
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE diffrn_scale_group (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
"I_net" DECIMAL CHECK ( "I_net" >= 0.0 ) ,
-- ATTRIBUTE
code TEXT NOT NULL
);
--
-- (quoted from diffrn_scan_axisType)
-- 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE diffrn_scan_axis (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- omit an attribute having a fixed value: @units="degrees"
angle_increment DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
angle_range DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
angle_rstrt_incr DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
angle_start DECIMAL ,
-- omit an attribute having a fixed value: @units="millimetres"
displacement_increment DECIMAL ,
-- omit an attribute having a fixed value: @units="millimetres"
displacement_range DECIMAL ,
-- omit an attribute having a fixed value: @units="millimetres"
displacement_rstrt_incr DECIMAL ,
-- omit an attribute having a fixed value: @units="millimetres"
displacement_start DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
reference_angle DECIMAL ,
-- omit an attribute having a fixed value: @units="millimetres"
reference_displacement DECIMAL ,
-- ATTRIBUTE
axis_id TEXT NOT NULL ,
-- ATTRIBUTE
scan_id TEXT NOT NULL
);
--
-- (quoted from diffrn_scan_collectionType)
-- 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. scan 20 micrometre beam in 100 micrometre steps on 31 by 46 alternating raster of 20 degree wedges
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE diffrn_scan_collection (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
-- omit an attribute having a fixed value: @units="micrometres"
translation_width DECIMAL ,
type TEXT ,
-- ATTRIBUTE
scan_id TEXT NOT NULL
);
--
-- (quoted from diffrn_scan_frameType)
-- Data items in the DIFFRN_SCAN_FRAME category describe the relationships of particular frames to scans.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE diffrn_scan_frame (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- map XSD date (xsd:date) to SQL DATE
date DATE ,
-- xsd:restriction/xsd:minInclusive="0"
frame_number INTEGER CHECK ( frame_number >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
integration_time DECIMAL CHECK ( integration_time >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"polarizn_Stokes_I" DECIMAL CHECK ( "polarizn_Stokes_I" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
time_period DECIMAL CHECK ( time_period >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
time_rstrt_incr DECIMAL CHECK ( time_rstrt_incr >= 0.0 ) ,
-- ATTRIBUTE
frame_id TEXT NOT NULL ,
-- ATTRIBUTE
scan_id TEXT NOT NULL
);
--
-- (quoted from diffrn_scan_frame_axisType)
-- 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE diffrn_scan_frame_axis (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- omit an attribute having a fixed value: @units="degrees"
angle DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
angle_increment DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
angle_rstrt_incr DECIMAL ,
-- omit an attribute having a fixed value: @units="millimetres"
displacement DECIMAL ,
-- omit an attribute having a fixed value: @units="millimetres"
displacement_increment DECIMAL ,
-- omit an attribute having a fixed value: @units="millimetres"
displacement_rstrt_incr DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
reference_angle DECIMAL ,
-- omit an attribute having a fixed value: @units="millimetres"
reference_displacement DECIMAL ,
-- ATTRIBUTE
axis_id TEXT NOT NULL ,
-- ATTRIBUTE
frame_id TEXT NOT NULL
);
--
-- (quoted from diffrn_sourceType)
-- 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. 180 50 8mm x 0.4 mm broad-focus rotating anode Rigaku RU-200
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_diffrn_source_target CASCADE;
CREATE TYPE ENUM_diffrn_source_target AS ENUM ( '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' );
CREATE TABLE diffrn_source (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- omit an attribute having a fixed value: @units="milliamperes"
current DECIMAL ,
details TEXT ,
pdbx_source_specific_beamline TEXT ,
pdbx_synchrotron_beamline TEXT ,
pdbx_synchrotron_site TEXT ,
pdbx_synchrotron_y_n TEXT ,
pdbx_wavelength TEXT ,
pdbx_wavelength_list TEXT ,
-- omit an attribute having a fixed value: @units="kilowatts"
power DECIMAL ,
size TEXT ,
source TEXT ,
-- xsd:restriction/xsd:maxInclusive="90.0"
-- xsd:restriction/xsd:minInclusive="0.00"
"take-off_angle" DECIMAL CHECK ( "take-off_angle" >= 0.00 AND "take-off_angle" <= 90.0 ) ,
target ENUM_diffrn_source_target ,
type TEXT ,
-- omit an attribute having a fixed value: @units="kilovolts"
voltage DECIMAL ,
-- ATTRIBUTE
diffrn_id TEXT NOT NULL
);
--
-- (quoted from diffrn_standard_reflnType)
-- 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]. 3 2 4 1 9 1 3 0 10
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE diffrn_standard_refln (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
index_h INTEGER ,
index_k INTEGER ,
index_l INTEGER ,
-- ATTRIBUTE
code TEXT NOT NULL ,
-- ATTRIBUTE
diffrn_id TEXT NOT NULL
);
--
-- (quoted from diffrn_standardsType)
-- 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]. 0 120 3
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE diffrn_standards (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:maxInclusive="100.0"
decay_ DECIMAL CHECK ( decay_ <= 100.0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
interval_count INTEGER CHECK ( interval_count >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
interval_time DECIMAL CHECK ( interval_time >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
number INTEGER CHECK ( number >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
scale_sigma DECIMAL CHECK ( scale_sigma >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
scale_u DECIMAL CHECK ( scale_u >= 0.0 ) ,
-- ATTRIBUTE
diffrn_id TEXT NOT NULL
);
--
-- (quoted from em_2d_crystal_entityType)
-- Data items in the EM_SYMMETRY_2DX category record 2D crystal symmetry parameters utilized in a 3DEM reconstruction.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_em_2d_crystal_entity_space_group_name_H_M CASCADE;
CREATE TYPE ENUM_em_2d_crystal_entity_space_group_name_H_M AS ENUM ( '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' );
CREATE TABLE em_2d_crystal_entity (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:maxInclusive="180.0"
-- xsd:restriction/xsd:minInclusive="0.0"
angle_gamma DECIMAL CHECK ( angle_gamma >= 0.0 AND angle_gamma <= 180.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
c_sampling_length DECIMAL CHECK ( c_sampling_length >= 0.0 ) ,
entity_assembly_id TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
length_a DECIMAL CHECK ( length_a >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
length_b DECIMAL CHECK ( length_b >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
length_c DECIMAL CHECK ( length_c >= 0.0 ) ,
"space_group_name_H-M" ENUM_em_2d_crystal_entity_space_group_name_H_M ,
-- ATTRIBUTE
id TEXT NOT NULL ,
-- ATTRIBUTE
image_processing_id TEXT NOT NULL
);
--
-- (quoted from em_2d_projection_selectionType)
-- 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 INTERACTIVE 52346 EMAN2 BOXER
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE em_2d_projection_selection (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
citation_id TEXT ,
details TEXT ,
id TEXT ,
method TEXT ,
num_particles INTEGER ,
software_name TEXT ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from em_3d_crystal_entityType)
-- Data items in the EM_SYMMETRY_3DX category record 3D crystal symmetry parameters utilized in 3DEM reconstruction averaging.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE em_3d_crystal_entity (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:maxInclusive="180.0"
-- xsd:restriction/xsd:minInclusive="0.0"
angle_alpha DECIMAL CHECK ( angle_alpha >= 0.0 AND angle_alpha <= 180.0 ) ,
-- xsd:restriction/xsd:maxInclusive="180.0"
-- xsd:restriction/xsd:minInclusive="0.0"
angle_beta DECIMAL CHECK ( angle_beta >= 0.0 AND angle_beta <= 180.0 ) ,
-- xsd:restriction/xsd:maxInclusive="180.0"
-- xsd:restriction/xsd:minInclusive="0.0"
angle_gamma DECIMAL CHECK ( angle_gamma >= 0.0 AND angle_gamma <= 180.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
length_a DECIMAL CHECK ( length_a >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
length_b DECIMAL CHECK ( length_b >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
length_c DECIMAL CHECK ( length_c >= 0.0 ) ,
space_group_name TEXT ,
-- xsd:restriction/xsd:maxInclusive="230"
-- xsd:restriction/xsd:minInclusive="1"
space_group_num INTEGER CHECK ( space_group_num >= 1 AND space_group_num <= 230 ) ,
-- ATTRIBUTE
id TEXT NOT NULL ,
-- ATTRIBUTE
image_processing_id TEXT NOT NULL
);
--
-- (quoted from em_3d_fittingType)
-- 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 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. AUTOMATIC RIGID BODY REFINEMENT REAL 1 R-FACTOR
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_em_3d_fitting_ref_protocol CASCADE;
CREATE TYPE ENUM_em_3d_fitting_ref_protocol AS ENUM ( 'RIGID BODY FIT', 'FLEXIBLE FIT', 'BACKBONE TRACE', 'AB INITIO MODEL', 'OTHER' );
DROP TYPE IF EXISTS ENUM_em_3d_fitting_ref_space CASCADE;
CREATE TYPE ENUM_em_3d_fitting_ref_space AS ENUM ( 'REAL', 'RECIPROCAL' );
CREATE TABLE em_3d_fitting (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
initial_refinement_model_id INTEGER ,
method TEXT ,
-- xsd:restriction/xsd:minInclusive="0"
overall_b_value DECIMAL CHECK ( overall_b_value >= 0 ) ,
ref_protocol ENUM_em_3d_fitting_ref_protocol ,
ref_space ENUM_em_3d_fitting_ref_space ,
software_name TEXT ,
target_criteria TEXT ,
-- ATTRIBUTE
entry_id TEXT NOT NULL ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from em_3d_fitting_listType)
-- 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 1VCQ
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_em_3d_fitting_list_source_name CASCADE;
CREATE TYPE ENUM_em_3d_fitting_list_source_name AS ENUM ( 'PDB', 'AlphaFold', 'RoseTTAFold', 'ModelArchive', 'SwissModel', 'Modeller', 'ITasser', 'Other' );
DROP TYPE IF EXISTS ENUM_em_3d_fitting_list_type CASCADE;
CREATE TYPE ENUM_em_3d_fitting_list_type AS ENUM ( 'in silico model', 'experimental model', 'integrative model', 'other' );
CREATE TABLE em_3d_fitting_list (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
accession_code TEXT ,
chain_id TEXT ,
chain_residue_range TEXT ,
details TEXT ,
initial_refinement_model_id INTEGER ,
pdb_chain_id TEXT ,
pdb_chain_residue_range TEXT ,
pdb_entry_id TEXT ,
source_name ENUM_em_3d_fitting_list_source_name ,
type ENUM_em_3d_fitting_list_type ,
-- ATTRIBUTE
_3d_fitting_id TEXT NOT NULL ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from em_3d_reconstructionType)
-- 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 2.52 1DYL CROSS-COMMON LINES 2.64 9
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_em_3d_reconstruction_fsc_type CASCADE;
CREATE TYPE ENUM_em_3d_reconstruction_fsc_type AS ENUM ( 'EVEN/ODD MAPS REFINED TOTALLY INDEPENDENT (GOLD STANDARD)', 'EVEN/ODD MAPS REFINED AGAINST THE SAME MODEL (SEMI-INDEPENDENT)' );
DROP TYPE IF EXISTS ENUM_em_3d_reconstruction_refinement_type CASCADE;
CREATE TYPE ENUM_em_3d_reconstruction_refinement_type AS ENUM ( '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' );
DROP TYPE IF EXISTS ENUM_em_3d_reconstruction_symmetry_type CASCADE;
CREATE TYPE ENUM_em_3d_reconstruction_symmetry_type AS ENUM ( 'POINT', 'HELICAL', '2D CRYSTAL', '3D CRYSTAL' );
CREATE TABLE em_3d_reconstruction (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
actual_pixel_size DECIMAL ,
algorithm TEXT ,
citation_id TEXT ,
ctf_correction_method TEXT ,
details TEXT ,
entry_id TEXT ,
euler_angles_details TEXT ,
fsc_type ENUM_em_3d_reconstruction_fsc_type ,
magnification_calibration TEXT ,
method TEXT ,
nominal_pixel_size DECIMAL ,
-- xsd:restriction/xsd:minInclusive="0"
num_class_averages INTEGER CHECK ( num_class_averages >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
num_particles INTEGER CHECK ( num_particles >= 0 ) ,
refinement_type ENUM_em_3d_reconstruction_refinement_type ,
-- xsd:restriction/xsd:minInclusive="0.0"
resolution DECIMAL CHECK ( resolution >= 0.0 ) ,
resolution_method TEXT ,
software TEXT ,
symmetry_type ENUM_em_3d_reconstruction_symmetry_type ,
-- ATTRIBUTE
id TEXT NOT NULL ,
-- ATTRIBUTE
image_processing_id TEXT NOT NULL
);
--
-- (quoted from em_adminType)
-- Administration-related data items Example 1 REL 2008-12-01 2011-05-22 2009-12-01
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_em_admin_composite_map CASCADE;
CREATE TYPE ENUM_em_admin_composite_map AS ENUM ( 'YES', 'NO' );
DROP TYPE IF EXISTS ENUM_em_admin_current_status CASCADE;
CREATE TYPE ENUM_em_admin_current_status AS ENUM ( 'PROC', 'WAIT', 'AUTH', 'REUP', 'REPL', 'AUXU', 'AUXS', 'AUCO', 'REFI', 'POLC', 'HPUB', 'HOLD', 'HOLD8W', 'REL', 'WDRN', 'OBS' );
DROP TYPE IF EXISTS ENUM_em_admin_deposition_site CASCADE;
CREATE TYPE ENUM_em_admin_deposition_site AS ENUM ( 'PDBE', 'RCSB', 'PDBJ', 'PDBC' );
DROP TYPE IF EXISTS ENUM_em_admin_process_site CASCADE;
CREATE TYPE ENUM_em_admin_process_site AS ENUM ( 'RCSB', 'PDBE', 'PDBJ', 'PDBC' );
DROP TYPE IF EXISTS ENUM_em_admin_replace_existing_entry_flag CASCADE;
CREATE TYPE ENUM_em_admin_replace_existing_entry_flag AS ENUM ( 'YES', 'NO' );
CREATE TABLE em_admin (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
composite_map ENUM_em_admin_composite_map ,
current_status ENUM_em_admin_current_status ,
-- map XSD date (xsd:date) to SQL DATE
deposition_date DATE ,
deposition_site ENUM_em_admin_deposition_site ,
details TEXT ,
-- map XSD date (xsd:date) to SQL DATE
header_release_date DATE ,
-- map XSD date (xsd:date) to SQL DATE
last_update DATE ,
-- map XSD date (xsd:date) to SQL DATE
map_hold_date DATE ,
-- map XSD date (xsd:date) to SQL DATE
map_release_date DATE ,
-- map XSD date (xsd:date) to SQL DATE
obsoleted_date DATE ,
process_site ENUM_em_admin_process_site ,
replace_existing_entry_flag ENUM_em_admin_replace_existing_entry_flag ,
title TEXT ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from em_assemblyType)
-- 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 PARTICLE virus virus 1
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_em_assembly_aggregation_state CASCADE;
CREATE TYPE ENUM_em_assembly_aggregation_state AS ENUM ( '2D CRYSTAL', '3D CRYSTAL', 'INDIVIDUAL STRUCTURE', 'FILAMENT', 'ICOSAHEDRAL', 'PARTICLE', 'TISSUE', 'CELL' );
CREATE TABLE em_assembly (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
aggregation_state ENUM_em_assembly_aggregation_state ,
composition TEXT ,
details TEXT ,
-- omit an attribute having a fixed value: @units="megadaltons"
mol_wt_exp DECIMAL ,
mol_wt_method TEXT ,
-- omit an attribute having a fixed value: @units="megadaltons"
mol_wt_theo DECIMAL ,
name TEXT ,
num_components INTEGER ,
-- ATTRIBUTE
entry_id TEXT NOT NULL ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from em_author_listType)
-- Category to collect the authors of this entry Example 1 Miller, A. Smith, J.T.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE em_author_list (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
author TEXT ,
"identifier_ORCID" TEXT ,
-- ATTRIBUTE
ordinal TEXT NOT NULL
);
--
-- (quoted from em_bufferType)
-- Data items in the BUFFER category record details of the sample buffer.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE em_buffer (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
name TEXT ,
-- xsd:restriction/xsd:maxInclusive="14.0"
-- xsd:restriction/xsd:minInclusive="0.0"
"pH" DECIMAL CHECK ( "pH" >= 0.0 AND "pH" <= 14.0 ) ,
-- ATTRIBUTE
id TEXT NOT NULL ,
-- ATTRIBUTE
specimen_id TEXT NOT NULL
);
--
-- (quoted from em_buffer_componentType)
-- Buffer category
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE em_buffer_component (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
concentration DECIMAL CHECK ( concentration >= 0.0 ) ,
concentration_units TEXT ,
formula TEXT ,
name TEXT ,
-- ATTRIBUTE
buffer_id TEXT NOT NULL ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from em_crystal_formationType)
-- Description of growth of a 2D, 3D, or helical crystal array.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_em_crystal_formation_time_unit CASCADE;
CREATE TYPE ENUM_em_crystal_formation_time_unit AS ENUM ( 'MINUTE', 'HOUR', 'DAY', 'MONTH', 'YEAR' );
CREATE TABLE em_crystal_formation (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
atmosphere TEXT ,
details TEXT ,
instrument TEXT ,
lipid_mixture TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
lipid_protein_ratio DECIMAL CHECK ( lipid_protein_ratio >= 0.0 ) ,
specimen_id TEXT ,
-- omit an attribute having a fixed value: @units="kelvins"
temperature TEXT ,
time TEXT ,
time_unit ENUM_em_crystal_formation_time_unit ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from em_ctf_correctionType)
-- Description of the Contrast Transfer Function (CTF) correction Example 1 1 PHASE FLIPPING ONLY
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_em_ctf_correction_amplitude_correction CASCADE;
CREATE TYPE ENUM_em_ctf_correction_amplitude_correction AS ENUM ( 'YES', 'NO' );
DROP TYPE IF EXISTS ENUM_em_ctf_correction_amplitude_correction_space CASCADE;
CREATE TYPE ENUM_em_ctf_correction_amplitude_correction_space AS ENUM ( 'REAL', 'RECIPROCAL' );
DROP TYPE IF EXISTS ENUM_em_ctf_correction_correction_operation CASCADE;
CREATE TYPE ENUM_em_ctf_correction_correction_operation AS ENUM ( 'MULTIPLICATION', 'DIVISION' );
DROP TYPE IF EXISTS ENUM_em_ctf_correction_phase_reversal CASCADE;
CREATE TYPE ENUM_em_ctf_correction_phase_reversal AS ENUM ( 'YES', 'NO' );
DROP TYPE IF EXISTS ENUM_em_ctf_correction_phase_reversal_anisotropic CASCADE;
CREATE TYPE ENUM_em_ctf_correction_phase_reversal_anisotropic AS ENUM ( 'YES', 'NO' );
DROP TYPE IF EXISTS ENUM_em_ctf_correction_phase_reversal_correction_space CASCADE;
CREATE TYPE ENUM_em_ctf_correction_phase_reversal_correction_space AS ENUM ( 'REAL', 'RECIPROCAL' );
CREATE TABLE em_ctf_correction (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
amplitude_correction ENUM_em_ctf_correction_amplitude_correction ,
amplitude_correction_factor DECIMAL ,
amplitude_correction_space ENUM_em_ctf_correction_amplitude_correction_space ,
correction_operation ENUM_em_ctf_correction_correction_operation ,
details TEXT ,
em_image_processing_id TEXT ,
phase_reversal ENUM_em_ctf_correction_phase_reversal ,
phase_reversal_anisotropic ENUM_em_ctf_correction_phase_reversal_anisotropic ,
phase_reversal_correction_space ENUM_em_ctf_correction_phase_reversal_correction_space ,
type TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from em_db_referenceType)
-- Category holds links to raw data sources for the entry, e.g., held by a remote server. Example 1 1ABC PDB
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_em_db_reference_db_name CASCADE;
CREATE TYPE ENUM_em_db_reference_db_name AS ENUM ( 'PDB', 'EMDB' );
DROP TYPE IF EXISTS ENUM_em_db_reference_relationship CASCADE;
CREATE TYPE ENUM_em_db_reference_relationship AS ENUM ( 'IN FRAME', 'OTHER' );
CREATE TABLE em_db_reference (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
access_code TEXT ,
db_name ENUM_em_db_reference_db_name ,
details TEXT ,
relationship ENUM_em_db_reference_relationship ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from em_db_reference_auxiliaryType)
-- Category holds links to raw data sources for the entry, e.g., held by a remote server. Example 1 http://www.ebi.ac.uk/pdbe/emdb/singleParticledir/SPIDER_FRANK_data 2D EM DATA
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_em_db_reference_auxiliary_link_type CASCADE;
CREATE TYPE ENUM_em_db_reference_auxiliary_link_type AS ENUM ( '2D EM DATA', 'CORRELATIVE LIGHT MICROSCOPY' );
CREATE TABLE em_db_reference_auxiliary (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
link TEXT ,
link_type ENUM_em_db_reference_auxiliary_link_type ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from em_depositor_infoType)
-- Data items in the EM_DEPOSITOR INFO category record parameters for EM depositions that are provided by the depositor Example 1 yes yes
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_em_depositor_info_em_method_selection CASCADE;
CREATE TYPE ENUM_em_depositor_info_em_method_selection AS ENUM ( 'Helical', 'Single particle', 'Subtomogram averaging', 'Tomography', 'Electron Diffraction' );
DROP TYPE IF EXISTS ENUM_em_depositor_info_molecular_description_flag CASCADE;
CREATE TYPE ENUM_em_depositor_info_molecular_description_flag AS ENUM ( 'yes', 'no' );
CREATE TABLE em_depositor_info (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
em_method_selection ENUM_em_depositor_info_em_method_selection ,
molecular_description_flag ENUM_em_depositor_info_molecular_description_flag ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from em_depuiType)
-- Some internal items to power the deposition interface Example 1 HOLD YES NO NO
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_em_depui_composite_map_deposition CASCADE;
CREATE TYPE ENUM_em_depui_composite_map_deposition AS ENUM ( 'COMPOSITE MAP', 'NO' );
DROP TYPE IF EXISTS ENUM_em_depui_depositor_hold_instructions CASCADE;
CREATE TYPE ENUM_em_depui_depositor_hold_instructions AS ENUM ( 'REL', 'HOLD', 'HOLD8W', 'HPUB' );
DROP TYPE IF EXISTS ENUM_em_depui_macromolecule_description CASCADE;
CREATE TYPE ENUM_em_depui_macromolecule_description AS ENUM ( 'YES', 'NO' );
DROP TYPE IF EXISTS ENUM_em_depui_same_authors_as_pdb CASCADE;
CREATE TYPE ENUM_em_depui_same_authors_as_pdb AS ENUM ( 'YES', 'NO' );
DROP TYPE IF EXISTS ENUM_em_depui_same_title_as_pdb CASCADE;
CREATE TYPE ENUM_em_depui_same_title_as_pdb AS ENUM ( 'YES', 'NO' );
CREATE TABLE em_depui (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
composite_map_deposition ENUM_em_depui_composite_map_deposition ,
depositor_hold_instructions ENUM_em_depui_depositor_hold_instructions ,
macromolecule_description ENUM_em_depui_macromolecule_description ,
obsolete_instructions TEXT ,
same_authors_as_pdb ENUM_em_depui_same_authors_as_pdb ,
same_title_as_pdb ENUM_em_depui_same_title_as_pdb ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from em_detectorType)
-- 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 KODAK SO163 FILM
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_em_detector_mode CASCADE;
CREATE TYPE ENUM_em_detector_mode AS ENUM ( 'COUNTING', 'INTEGRATING', 'SUPER-RESOLUTION', 'OTHER' );
CREATE TABLE em_detector (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
detective_quantum_efficiency DECIMAL ,
mode ENUM_em_detector_mode ,
type TEXT ,
-- ATTRIBUTE
entry_id TEXT NOT NULL ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from em_diffractionType)
-- Microscopy parameters relevant only for crystallography Example 1 800 1 750 2
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE em_diffraction (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
camera_length DECIMAL CHECK ( camera_length >= 0.0 ) ,
imaging_id TEXT ,
tilt_angle_list TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from em_diffraction_shellType)
-- Statistical parameters for electron diffraction measurements within a resolution shell Example 1 93.0 7.5 45 2.3 327 13.5
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE em_diffraction_shell (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
em_diffraction_stats_id TEXT ,
-- xsd:restriction/xsd:maxInclusive="100.0"
-- xsd:restriction/xsd:minInclusive="0.0"
fourier_space_coverage DECIMAL CHECK ( fourier_space_coverage >= 0.0 AND fourier_space_coverage <= 100.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
high_resolution DECIMAL CHECK ( high_resolution >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
low_resolution DECIMAL CHECK ( low_resolution >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
multiplicity DECIMAL CHECK ( multiplicity >= 0.0 ) ,
num_structure_factors TEXT ,
-- xsd:restriction/xsd:maxInclusive="180.0"
-- xsd:restriction/xsd:minInclusive="0.0"
phase_residual DECIMAL CHECK ( phase_residual >= 0.0 AND phase_residual <= 180.0 ) ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from em_diffraction_statsType)
-- Statistical parameters for electron diffraction measurements Example 1 92 7.2 1524 325 18.6 9.5 None 19.5 23.2
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE em_diffraction_stats (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
-- xsd:restriction/xsd:maxInclusive="100.0"
-- xsd:restriction/xsd:minInclusive="0.0"
fourier_space_coverage DECIMAL CHECK ( fourier_space_coverage >= 0.0 AND fourier_space_coverage <= 100.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
high_resolution DECIMAL CHECK ( high_resolution >= 0.0 ) ,
image_processing_id TEXT ,
num_intensities_measured TEXT ,
num_structure_factors TEXT ,
-- xsd:restriction/xsd:maxInclusive="180.0"
-- xsd:restriction/xsd:minInclusive="0.0"
overall_phase_error DECIMAL CHECK ( overall_phase_error >= 0.0 AND overall_phase_error <= 180.0 ) ,
-- xsd:restriction/xsd:maxInclusive="180.0"
-- xsd:restriction/xsd:minInclusive="0.0"
overall_phase_residual DECIMAL CHECK ( overall_phase_residual >= 0.0 AND overall_phase_residual <= 180.0 ) ,
phase_error_rejection_criteria TEXT ,
-- xsd:restriction/xsd:maxInclusive="100.0"
-- xsd:restriction/xsd:minInclusive="0.0"
r_merge DECIMAL CHECK ( r_merge >= 0.0 AND r_merge <= 100.0 ) ,
-- xsd:restriction/xsd:maxInclusive="100.0"
-- xsd:restriction/xsd:minInclusive="0.0"
r_sym DECIMAL CHECK ( r_sym >= 0.0 AND r_sym <= 100.0 ) ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from em_embeddingType)
-- Sugar embedding category
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE em_embedding (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
material TEXT ,
specimen_id TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from em_entity_assembly_molwtType)
-- 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 MEGADALTONS 30.5
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_em_entity_assembly_molwt_experimental_flag CASCADE;
CREATE TYPE ENUM_em_entity_assembly_molwt_experimental_flag AS ENUM ( 'YES', 'NO' );
DROP TYPE IF EXISTS ENUM_em_entity_assembly_molwt_units CASCADE;
CREATE TYPE ENUM_em_entity_assembly_molwt_units AS ENUM ( 'MEGADALTONS', 'KILODALTONS/NANOMETER' );
CREATE TABLE em_entity_assembly_molwt (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
experimental_flag ENUM_em_entity_assembly_molwt_experimental_flag ,
method TEXT ,
units ENUM_em_entity_assembly_molwt_units ,
-- xsd:restriction/xsd:minInclusive="0.0"
value DECIMAL CHECK ( value >= 0.0 ) ,
-- ATTRIBUTE
entity_assembly_id TEXT NOT NULL ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from em_entity_assembly_naturalsourceType)
-- Data items in this category record taxonomic details about the natural source for EM assemblies and assembly components. Example 1 Escherichia coli cytoplasm K12
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE em_entity_assembly_naturalsource (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
cell TEXT ,
cellular_location TEXT ,
details TEXT ,
ncbi_tax_id TEXT ,
organ TEXT ,
organelle TEXT ,
organism TEXT ,
strain TEXT ,
tissue TEXT ,
-- ATTRIBUTE
entity_assembly_id TEXT NOT NULL ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from em_entity_assembly_recombinantType)
-- Data items in this category record details about recombinant expression of the assembly or assembly component. Example 1 Escherichia coli pET17c
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE em_entity_assembly_recombinant (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
cell TEXT ,
ncbi_tax_id TEXT ,
organism TEXT ,
plasmid TEXT ,
strain TEXT ,
-- ATTRIBUTE
entity_assembly_id TEXT NOT NULL ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from em_entity_assembly_syntheticType)
-- Data items in this category record taxonomic details about the synthetic source for EM assemblies and assembly components. Example 1 8333 Escherichia coli K12
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE em_entity_assembly_synthetic (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
cell TEXT ,
cellular_location TEXT ,
ncbi_tax_id TEXT ,
organ TEXT ,
organelle TEXT ,
organism TEXT ,
strain TEXT ,
tissue TEXT ,
-- ATTRIBUTE
entity_assembly_id TEXT NOT NULL ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from em_euler_angle_assignmentType)
-- Category to describe the euler angle assignement Example 1 1 FINAL COMMON LINE
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_em_euler_angle_assignment_order CASCADE;
CREATE TYPE ENUM_em_euler_angle_assignment_order AS ENUM ( 'INITIAL', 'FINAL' );
DROP TYPE IF EXISTS ENUM_em_euler_angle_assignment_type CASCADE;
CREATE TYPE ENUM_em_euler_angle_assignment_type AS ENUM ( 'PROJECTION MATCHING', 'COMMON LINE', 'ANGULAR RECONSTITUTION', 'RANDOM ASSIGNMENT', 'NOT APPLICABLE', 'MAXIMUM LIKELIHOOD', 'OTHER' );
CREATE TABLE em_euler_angle_assignment (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
image_processing_id TEXT ,
"order" ENUM_em_euler_angle_assignment_order ,
-- xsd:restriction/xsd:minInclusive="0.0"
proj_matching_angular_sampling DECIMAL CHECK ( proj_matching_angular_sampling >= 0.0 ) ,
proj_matching_merit_function TEXT ,
proj_matching_num_projections TEXT ,
type ENUM_em_euler_angle_assignment_type ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from em_experimentType)
-- Data items in the EM_EXPERIMENT category provide high-level classification of the EM experiment. Example 1 - based on PDB entry 1EG0 PARTICLE SINGLE PARTICLE VITREOUS ICE (CRYO EM)
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_em_experiment_aggregation_state CASCADE;
CREATE TYPE ENUM_em_experiment_aggregation_state AS ENUM ( '2D ARRAY', '3D ARRAY', 'HELICAL ARRAY', 'FILAMENT', 'PARTICLE', 'TISSUE', 'CELL' );
DROP TYPE IF EXISTS ENUM_em_experiment_reconstruction_method CASCADE;
CREATE TYPE ENUM_em_experiment_reconstruction_method AS ENUM ( 'SINGLE PARTICLE', 'HELICAL', 'CRYSTALLOGRAPHY', 'SUBTOMOGRAM AVERAGING', 'TOMOGRAPHY' );
CREATE TABLE em_experiment (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
aggregation_state ENUM_em_experiment_aggregation_state ,
entity_assembly_id TEXT ,
id TEXT ,
reconstruction_method ENUM_em_experiment_reconstruction_method ,
specimen_type TEXT ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from em_fiducial_markersType)
-- Description of fiducial markers.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE em_fiducial_markers (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:maxInclusive="100"
-- xsd:restriction/xsd:minInclusive="0.1"
diameter DECIMAL CHECK ( diameter >= 0.1 AND diameter <= 100 ) ,
em_tomography_specimen_id TEXT ,
manufacturer TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from em_figure_depositor_infoType)
-- Listing of image files (figures) associated with an EMDB entry Example 1 1 groel-chimera-image.png
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE em_figure_depositor_info (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
experiment_id TEXT ,
upload_file_name TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from em_final_classificationType)
-- Information about the final image classification Example 1 1
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_em_final_classification_type CASCADE;
CREATE TYPE ENUM_em_final_classification_type AS ENUM ( '2D', '3D' );
CREATE TABLE em_final_classification (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
avg_num_images_per_class TEXT ,
details TEXT ,
image_processing_id TEXT ,
num_classes TEXT ,
type ENUM_em_final_classification_type ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from em_focused_ion_beamType)
-- Description of sectioning by focused_ion_beam
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE em_focused_ion_beam (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:maxInclusive="20"
-- xsd:restriction/xsd:minInclusive="0.001"
current DECIMAL CHECK ( current >= 0.001 AND current <= 20 ) ,
details TEXT ,
-- xsd:restriction/xsd:minInclusive="0"
dose_rate INTEGER CHECK ( dose_rate >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
duration DECIMAL CHECK ( duration >= 0.0 ) ,
em_tomography_specimen_id TEXT ,
-- omit an attribute having a fixed value: @units="nanometers"
final_thickness TEXT ,
-- xsd:restriction/xsd:maxInclusive="100000"
-- xsd:restriction/xsd:minInclusive="10"
initial_thickness INTEGER CHECK ( initial_thickness >= 10 AND initial_thickness <= 100000 ) ,
instrument TEXT ,
ion TEXT ,
-- omit an attribute having a fixed value: @units="kelvins"
temperature TEXT ,
-- omit an attribute having a fixed value: @units="kilovolts"
voltage DECIMAL ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from em_fsc_curveType)
-- Data items in the EMD_VALIDATION_FSC_CURVE category record details of the Fourier Shell Correlation (FSC) curve file. Example 1 fsc_curve.txt
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE em_fsc_curve (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
file TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from em_grid_pretreatmentType)
-- Data items describing glow discharge pretreatment for an EM grid Example 1 1 12 GLOW DISCHARGE
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_em_grid_pretreatment_type CASCADE;
CREATE TYPE ENUM_em_grid_pretreatment_type AS ENUM ( 'GLOW DISCHARGE', 'PLASMA CLEANING' );
CREATE TABLE em_grid_pretreatment (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
atmosphere TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
pressure DECIMAL CHECK ( pressure >= 0.0 ) ,
sample_support_id TEXT ,
-- omit an attribute having a fixed value: @units="seconds"
time TEXT ,
type ENUM_em_grid_pretreatment_type ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from em_helical_entityType)
-- Data items in the EM_HELICAL_ENTITY category record details for a helical or filament type of assembly component.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_em_helical_entity_dyad CASCADE;
CREATE TYPE ENUM_em_helical_entity_dyad AS ENUM ( 'YES', 'NO' );
CREATE TABLE em_helical_entity (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:maxInclusive="180.0"
-- xsd:restriction/xsd:minInclusive="-180.0"
angular_rotation_per_subunit DECIMAL CHECK ( angular_rotation_per_subunit >= -180.0 AND angular_rotation_per_subunit <= 180.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
axial_rise_per_subunit DECIMAL CHECK ( axial_rise_per_subunit >= 0.0 ) ,
axial_symmetry TEXT ,
details TEXT ,
dyad ENUM_em_helical_entity_dyad ,
entity_assembly_id TEXT ,
hand TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL ,
-- ATTRIBUTE
image_processing_id TEXT NOT NULL
);
--
-- (quoted from em_high_pressure_freezingType)
-- Description of high pressure freezing
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE em_high_pressure_freezing (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
em_tomography_specimen_id TEXT ,
instrument TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from em_image_processingType)
-- Data items in the EM_IMAGE_PROCESSING category record details of the EM image processing procedure. Example 1 The selected images were high-pass filtered and normalized
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE em_image_processing (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL ,
-- ATTRIBUTE
image_recording_id TEXT NOT NULL
);
--
-- (quoted from em_image_recordingType)
-- 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 0.9 GENERIC FILM 48
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_em_image_recording_detector_mode CASCADE;
CREATE TYPE ENUM_em_image_recording_detector_mode AS ENUM ( 'COUNTING', 'INTEGRATING', 'SUPER-RESOLUTION', 'OTHER' );
CREATE TABLE em_image_recording (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:maxInclusive="240.0"
-- xsd:restriction/xsd:minInclusive="0.0"
average_exposure_time DECIMAL CHECK ( average_exposure_time >= 0.0 AND average_exposure_time <= 240.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
avg_electron_dose_per_image DECIMAL CHECK ( avg_electron_dose_per_image >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
avg_electron_dose_per_subtomogram DECIMAL CHECK ( avg_electron_dose_per_subtomogram >= 0.0 ) ,
details TEXT ,
detector_mode ENUM_em_image_recording_detector_mode ,
film_or_detector_model TEXT ,
num_diffraction_images TEXT ,
num_grids_imaged TEXT ,
num_real_images TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL ,
-- ATTRIBUTE
imaging_id TEXT NOT NULL
);
--
-- (quoted from em_image_scansType)
-- 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 1DYL 48
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_em_image_scans_scanner_model CASCADE;
CREATE TYPE ENUM_em_image_scans_scanner_model AS ENUM ( 'ZEISS SCAI', 'EMIL 10', 'OPTRONICS', 'PERKIN ELMER', 'TEMSCAN', 'EIKONIX IEEE 488', 'NIKON COOLSCAN', 'NIKON SUPER COOLSCAN 9000', 'IMAGE SCIENCE PATCHWORK DENSITOMETER', 'PRIMESCAN', 'OTHER' );
CREATE TABLE em_image_scans (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
citation_id TEXT ,
details TEXT ,
dimension_height TEXT ,
dimension_width TEXT ,
entry_id TEXT ,
frames_per_image TEXT ,
number_digital_images INTEGER ,
od_range DECIMAL ,
quant_bit_size INTEGER ,
-- xsd:restriction/xsd:maxInclusive="100.0"
-- xsd:restriction/xsd:minInclusive="0.0"
sampling_size DECIMAL CHECK ( sampling_size >= 0.0 AND sampling_size <= 100.0 ) ,
scanner_model ENUM_em_image_scans_scanner_model ,
used_frames_per_image TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL ,
-- ATTRIBUTE
image_recording_id TEXT NOT NULL
);
--
-- (quoted from em_imagingType)
-- 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 200 1998-15-06 FEG bright field FEI/PHILIPS CM200 FEG low dose 2.0 7600 975 50000 1 gatan 626-0300 cryotransfer 95 0 0
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_em_imaging_alignment_procedure CASCADE;
CREATE TYPE ENUM_em_imaging_alignment_procedure AS ENUM ( 'NONE', 'BASIC', 'ZEMLIN TABLEAU', 'COMA FREE', 'OTHER' );
DROP TYPE IF EXISTS ENUM_em_imaging_cryogen CASCADE;
CREATE TYPE ENUM_em_imaging_cryogen AS ENUM ( 'NITROGEN', 'HELIUM' );
DROP TYPE IF EXISTS ENUM_em_imaging_illumination_mode CASCADE;
CREATE TYPE ENUM_em_imaging_illumination_mode AS ENUM ( 'FLOOD BEAM', 'SPOT SCAN', 'OTHER' );
DROP TYPE IF EXISTS ENUM_em_imaging_microscope_model CASCADE;
CREATE TYPE ENUM_em_imaging_microscope_model AS ENUM ( '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' );
DROP TYPE IF EXISTS ENUM_em_imaging_mode CASCADE;
CREATE TYPE ENUM_em_imaging_mode AS ENUM ( '4D-STEM', 'BRIGHT FIELD', 'DARK FIELD', 'DIFFRACTION', 'OTHER' );
DROP TYPE IF EXISTS ENUM_em_imaging_specimen_holder_model CASCADE;
CREATE TYPE ENUM_em_imaging_specimen_holder_model AS ENUM ( '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 HO', 'GATAN 915 DOUBLE TILT LIQUID NITROGEN CRYO TRANSFER HOLDER', 'GATAN CHDT 3504 DOUBLE TILT HIGH RESOLUTION NITROGEN COOLING HO', 'GATAN CT3500 SINGLE TILT LIQUID NITROGEN CRYO TRANSFER HOLDER', 'GATAN CT3500TR SINGLE TILT ROTATION LIQUID NITROGEN CRYO TRANSF', '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 HOL', 'GATAN HCHST 3008 SINGLE TILT HIGH RESOLUTION HELIUM COOLING HOL', 'GATAN HELIUM', 'GATAN LIQUID NITROGEN', 'GATAN UHRST 3500 SINGLE TILT ULTRA HIGH RESOLUTION NITROGEN COO', 'GATAN ULTDT ULTRA LOW TEMPERATURE DOUBLE TILT HELIUM COOLING HO', 'GATAN ULTST ULTRA LOW TEMPERATURE SINGLE TILT HELIUM COOLING HO', 'HOME BUILD', 'JEOL', 'JEOL CRYOSPECPORTER', 'JEOL 3200FSC CRYOHOLDER', 'PHILIPS ROTATION HOLDER', 'SIDE ENTRY, EUCENTRIC', 'OTHER' );
CREATE TABLE em_imaging (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:minInclusive="0"
accelerating_voltage INTEGER CHECK ( accelerating_voltage >= 0 ) ,
alignment_procedure ENUM_em_imaging_alignment_procedure ,
astigmatism TEXT ,
-- xsd:restriction/xsd:maxInclusive="150"
-- xsd:restriction/xsd:minInclusive="1"
c2_aperture_diameter DECIMAL CHECK ( c2_aperture_diameter >= 1 AND c2_aperture_diameter <= 150 ) ,
-- xsd:restriction/xsd:maxInclusive="30000"
-- xsd:restriction/xsd:minInclusive="-30000"
calibrated_defocus_max DECIMAL CHECK ( calibrated_defocus_max >= -30000 AND calibrated_defocus_max <= 30000 ) ,
-- omit an attribute having a fixed value: @units="nanometers"
calibrated_defocus_min DECIMAL ,
-- xsd:restriction/xsd:minInclusive="1"
calibrated_magnification INTEGER CHECK ( calibrated_magnification >= 1 ) ,
citation_id TEXT ,
cryogen ENUM_em_imaging_cryogen ,
-- map XSD date (xsd:date) to SQL DATE
date DATE ,
details TEXT ,
-- omit an attribute having a fixed value: @units="millimetres"
detector_distance DECIMAL ,
detector_id TEXT ,
electron_beam_tilt_params TEXT ,
-- omit an attribute having a fixed value: @units="electrons_angstrom_squared"
electron_dose DECIMAL ,
electron_source TEXT ,
energy_filter TEXT ,
-- omit an attribute having a fixed value: @units="electron_volts"
energy_window TEXT ,
illumination_mode ENUM_em_imaging_illumination_mode ,
microscope_id TEXT ,
microscope_model ENUM_em_imaging_microscope_model ,
mode ENUM_em_imaging_mode ,
-- xsd:restriction/xsd:maxInclusive="20"
-- xsd:restriction/xsd:minInclusive="0"
nominal_cs DECIMAL CHECK ( nominal_cs >= 0 AND nominal_cs <= 20 ) ,
-- omit an attribute having a fixed value: @units="nanometers"
nominal_defocus_max DECIMAL ,
-- omit an attribute having a fixed value: @units="nanometers"
nominal_defocus_min DECIMAL ,
-- xsd:restriction/xsd:maxInclusive="500000"
-- xsd:restriction/xsd:minInclusive="1000"
nominal_magnification INTEGER CHECK ( nominal_magnification >= 1000 AND nominal_magnification <= 500000 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
recording_temperature_maximum DECIMAL CHECK ( recording_temperature_maximum >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
recording_temperature_minimum DECIMAL CHECK ( recording_temperature_minimum >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
residual_tilt DECIMAL CHECK ( residual_tilt >= 0.0 ) ,
sample_support_id TEXT ,
scans_id TEXT ,
specimen_holder_model ENUM_em_imaging_specimen_holder_model ,
specimen_holder_type TEXT ,
specimen_id TEXT ,
-- omit an attribute having a fixed value: @units="kelvins"
temperature TEXT ,
-- omit an attribute having a fixed value: @units="degrees"
tilt_angle_max DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
tilt_angle_min DECIMAL ,
-- ATTRIBUTE
entry_id TEXT NOT NULL ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from em_imaging_opticsType)
-- Description of a few specialist optics apparatus Example 1 CEOS manufactured Cc corrector 0 FEI 15
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE em_imaging_optics (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
chr_aberration_corrector TEXT ,
details TEXT ,
-- omit an attribute having a fixed value: @units="electron_volts"
energyfilter_lower TEXT ,
energyfilter_name TEXT ,
-- xsd:restriction/xsd:maxInclusive="1000.0"
-- xsd:restriction/xsd:minInclusive="0.0"
energyfilter_slit_width DECIMAL CHECK ( energyfilter_slit_width >= 0.0 AND energyfilter_slit_width <= 1000.0 ) ,
-- omit an attribute having a fixed value: @units="electron_volts"
energyfilter_upper TEXT ,
phase_plate TEXT ,
sph_aberration_corrector TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL ,
-- ATTRIBUTE
imaging_id TEXT NOT NULL
);
--
-- (quoted from em_interpret_figureType)
-- Listing of all layer line files associated with the EM entry Example 1 emd-1234.png
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE em_interpret_figure (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
file TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from em_layer_linesType)
-- Listing of all layer line files associated with the EM entry Example 1 emd-1234-sf.cif
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE em_layer_lines (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
file TEXT ,
-- ATTRIBUTE
experiment_id TEXT NOT NULL ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from em_layer_lines_depositor_infoType)
-- Listing of layer line files associated with the EM entry Example 1 1 emd-1234-ll.cif
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE em_layer_lines_depositor_info (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
experiment_id TEXT ,
upload_file_name TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from em_mapType)
-- 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 D7 structure of Groel at 4.2 Angstrom resolution X Y Z 212.0 90.0 212.0 90.0 212.0 90.0 Image stored as Reals 200 200 200 CCP4 -100 -100 -100 1.06 1.06 1.06 32002 200 200 200 0.0668982 2.42436 -0.965912 0.23771 1
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_em_map_axis_order_fast CASCADE;
CREATE TYPE ENUM_em_map_axis_order_fast AS ENUM ( 'X', 'Y', 'Z' );
DROP TYPE IF EXISTS ENUM_em_map_axis_order_medium CASCADE;
CREATE TYPE ENUM_em_map_axis_order_medium AS ENUM ( 'X', 'Y', 'Z' );
DROP TYPE IF EXISTS ENUM_em_map_axis_order_slow CASCADE;
CREATE TYPE ENUM_em_map_axis_order_slow AS ENUM ( 'X', 'Y', 'Z' );
DROP TYPE IF EXISTS ENUM_em_map_contour_level_source CASCADE;
CREATE TYPE ENUM_em_map_contour_level_source AS ENUM ( 'author', 'emdb', 'software' );
DROP TYPE IF EXISTS ENUM_em_map_data_type CASCADE;
CREATE TYPE ENUM_em_map_data_type AS ENUM ( 'Image stored as signed byte', 'Image stored as signed integer (2 bytes)', 'Image stored as floating point number (4 bytes)' );
DROP TYPE IF EXISTS ENUM_em_map_endian_type CASCADE;
CREATE TYPE ENUM_em_map_endian_type AS ENUM ( 'big', 'little' );
DROP TYPE IF EXISTS ENUM_em_map_format CASCADE;
CREATE TYPE ENUM_em_map_format AS ENUM ( 'CCP4' );
DROP TYPE IF EXISTS ENUM_em_map_type CASCADE;
CREATE TYPE ENUM_em_map_type AS ENUM ( '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' );
CREATE TABLE em_map (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
annotation_details TEXT ,
axis_order_fast ENUM_em_map_axis_order_fast ,
axis_order_medium ENUM_em_map_axis_order_medium ,
axis_order_slow ENUM_em_map_axis_order_slow ,
-- xsd:restriction/xsd:minInclusive="0.0"
cell_a DECIMAL CHECK ( cell_a >= 0.0 ) ,
-- xsd:restriction/xsd:maxInclusive="180.0"
-- xsd:restriction/xsd:minInclusive="0.0"
cell_alpha DECIMAL CHECK ( cell_alpha >= 0.0 AND cell_alpha <= 180.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
cell_b DECIMAL CHECK ( cell_b >= 0.0 ) ,
-- xsd:restriction/xsd:maxInclusive="180.0"
-- xsd:restriction/xsd:minInclusive="0.0"
cell_beta DECIMAL CHECK ( cell_beta >= 0.0 AND cell_beta <= 180.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
cell_c DECIMAL CHECK ( cell_c >= 0.0 ) ,
-- xsd:restriction/xsd:maxInclusive="180.0"
-- xsd:restriction/xsd:minInclusive="0.0"
cell_gamma DECIMAL CHECK ( cell_gamma >= 0.0 AND cell_gamma <= 180.0 ) ,
contour_level DECIMAL ,
contour_level_source ENUM_em_map_contour_level_source ,
data_type ENUM_em_map_data_type ,
dimensions_col TEXT ,
dimensions_row TEXT ,
dimensions_sec TEXT ,
endian_type ENUM_em_map_endian_type ,
file TEXT ,
format ENUM_em_map_format ,
label TEXT ,
limit_col INTEGER ,
limit_row INTEGER ,
limit_sec INTEGER ,
origin_col INTEGER ,
origin_row INTEGER ,
origin_sec INTEGER ,
original_file TEXT ,
partition TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
pixel_spacing_x DECIMAL CHECK ( pixel_spacing_x >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
pixel_spacing_y DECIMAL CHECK ( pixel_spacing_y >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
pixel_spacing_z DECIMAL CHECK ( pixel_spacing_z >= 0.0 ) ,
size_kb TEXT ,
spacing_x TEXT ,
spacing_y TEXT ,
spacing_z TEXT ,
statistics_average DECIMAL ,
statistics_maximum DECIMAL ,
statistics_minimum DECIMAL ,
statistics_std DECIMAL ,
symmetry_space_group INTEGER ,
type ENUM_em_map_type ,
-- ATTRIBUTE
entry_id TEXT NOT NULL ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from em_map_depositor_infoType)
-- 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 D7 structure of Groel at 4.2 Angstrom resolution 5.0 primary 1.06 1.06 1.06 GroelD7.mrc.gz CCP4/MRC
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_em_map_depositor_info_map_type CASCADE;
CREATE TYPE ENUM_em_map_depositor_info_map_type AS ENUM ( 'primary', 'additional' );
DROP TYPE IF EXISTS ENUM_em_map_depositor_info_upload_format CASCADE;
CREATE TYPE ENUM_em_map_depositor_info_upload_format AS ENUM ( 'CCP4/MRC', 'SPIDER' );
CREATE TABLE em_map_depositor_info (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
annotation_details TEXT ,
contour_level DECIMAL ,
experiment_id TEXT ,
map_type ENUM_em_map_depositor_info_map_type ,
-- xsd:restriction/xsd:minInclusive="0.0"
pixel_spacing_x DECIMAL CHECK ( pixel_spacing_x >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
pixel_spacing_y DECIMAL CHECK ( pixel_spacing_y >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
pixel_spacing_z DECIMAL CHECK ( pixel_spacing_z >= 0.0 ) ,
upload_file_name TEXT ,
upload_format ENUM_em_map_depositor_info_upload_format ,
-- ATTRIBUTE
entry_id TEXT NOT NULL ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from em_mask_depositor_infoType)
-- 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 D7 structure of Groel at 4.2 Angstrom resolution 5.0 1.06 1.06 1.06 GroelD7.mrc.gz CCP4/MRC
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_em_mask_depositor_info_upload_format CASCADE;
CREATE TYPE ENUM_em_mask_depositor_info_upload_format AS ENUM ( 'CCP4/MRC', 'SPIDER' );
CREATE TABLE em_mask_depositor_info (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
annotation_details TEXT ,
contour_level DECIMAL ,
-- xsd:restriction/xsd:minInclusive="0.0"
pixel_spacing_x DECIMAL CHECK ( pixel_spacing_x >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
pixel_spacing_y DECIMAL CHECK ( pixel_spacing_y >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
pixel_spacing_z DECIMAL CHECK ( pixel_spacing_z >= 0.0 ) ,
upload_file_name TEXT ,
upload_format ENUM_em_mask_depositor_info_upload_format ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from em_obsoleteType)
-- List of EMD entries made obsolete by this entry.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE em_obsolete (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- map XSD date (xsd:date) to SQL DATE
date DATE ,
details TEXT ,
entry TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from em_particle_selectionType)
-- 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 INTERACTIVE 5267
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE em_particle_selection (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
method TEXT ,
num_particles_selected TEXT ,
reference_model TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL ,
-- ATTRIBUTE
image_processing_id TEXT NOT NULL
);
--
-- (quoted from em_sample_preparationType)
-- 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 1 7.6 5 1
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE em_sample_preparation (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
_2d_crystal_grow_id TEXT ,
buffer_id TEXT ,
details TEXT ,
entity_assembly_id TEXT ,
ph DECIMAL ,
-- omit an attribute having a fixed value: @units="mg_per_ml"
sample_concentration DECIMAL ,
support_id TEXT ,
-- ATTRIBUTE
entry_id TEXT NOT NULL ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from em_sample_supportType)
-- 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 GLOW DISCHARGED 120 seconds HOLEY CARBON COPPER 400
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_em_sample_support_film_material CASCADE;
CREATE TYPE ENUM_em_sample_support_film_material AS ENUM ( 'CARBON', 'FORMVAR PLUS CARBON', 'CELLULOSE ACETATE PLUS CARBON', 'PARLODION PLUS CARBON', 'HOLEY CARBON' );
DROP TYPE IF EXISTS ENUM_em_sample_support_grid_material CASCADE;
CREATE TYPE ENUM_em_sample_support_grid_material AS ENUM ( 'COPPER', 'COPPER/PALLADIUM', 'COPPER/RHODIUM', 'GOLD', 'GRAPHENE OXIDE', 'NICKEL', 'NICKEL/TITANIUM', 'PLATINUM', 'SILICON NITRIDE', 'TUNGSTEN', 'TITANIUM', 'MOLYBDENUM' );
CREATE TABLE em_sample_support (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
citation_id TEXT ,
details TEXT ,
film_material ENUM_em_sample_support_film_material ,
grid_material ENUM_em_sample_support_grid_material ,
-- xsd:restriction/xsd:minInclusive="1"
grid_mesh_size INTEGER CHECK ( grid_mesh_size >= 1 ) ,
grid_type TEXT ,
method TEXT ,
pretreatment TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL ,
-- ATTRIBUTE
specimen_id TEXT NOT NULL
);
--
-- (quoted from em_shadowingType)
-- Data items related to shadowing of an EM specimen Example 1 45 shadowing was used to create a platinum replica Platinum 3
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE em_shadowing (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:maxInclusive="90.0"
-- xsd:restriction/xsd:minInclusive="0.0"
angle DECIMAL CHECK ( angle >= 0.0 AND angle <= 90.0 ) ,
details TEXT ,
material TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
thickness DECIMAL CHECK ( thickness >= 0.0 ) ,
-- ATTRIBUTE
id TEXT NOT NULL ,
-- ATTRIBUTE
specimen_id TEXT NOT NULL
);
--
-- (quoted from em_single_particle_entityType)
-- Data items in the EM_SINGLE_PARTICLE_ENTITY category provide the details of the symmetry for a single particle entity type. Example I
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_em_single_particle_entity_symmetry_type CASCADE;
CREATE TYPE ENUM_em_single_particle_entity_symmetry_type AS ENUM ( 'ASYMMETRIC', 'CYCLIC', 'DIHEDRAL', 'TETRAHEDRAL', 'OCTAHEDRAL', 'ICOSAHEDRAL', 'MIXED SYMMETRY' );
CREATE TABLE em_single_particle_entity (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
entry_id TEXT ,
point_symmetry TEXT ,
symmetry_type ENUM_em_single_particle_entity_symmetry_type ,
-- ATTRIBUTE
id INTEGER NOT NULL ,
-- ATTRIBUTE
image_processing_id TEXT NOT NULL
);
--
-- (quoted from em_softwareType)
-- 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 IMAGE ACQUISITION Leginon 1.3 PARTICLE SELECTION X3D BACKGROUND MASKING bsoft 1.1 RECONSTRUCTION em3dr2 -low 20 EM2DR2 3.2 EULER ASSIGNMENT erandom CTF CORRECTION bctf MODEL FITTING chimera 1.6
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_em_software_category CASCADE;
CREATE TYPE ENUM_em_software_category AS ENUM ( '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' );
CREATE TABLE em_software (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
category ENUM_em_software_category ,
details TEXT ,
fitting_id TEXT ,
image_processing_id TEXT ,
imaging_id TEXT ,
name TEXT ,
version TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from em_specimenType)
-- Data items in the EMD_SPECIMEN category record details about specimens prepared for imaging by electron microscopy. Example 1 -- based on PDB 2FL8 NO NO NO YES
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_em_specimen_embedding_applied CASCADE;
CREATE TYPE ENUM_em_specimen_embedding_applied AS ENUM ( 'YES', 'NO' );
DROP TYPE IF EXISTS ENUM_em_specimen_shadowing_applied CASCADE;
CREATE TYPE ENUM_em_specimen_shadowing_applied AS ENUM ( 'YES', 'NO' );
DROP TYPE IF EXISTS ENUM_em_specimen_staining_applied CASCADE;
CREATE TYPE ENUM_em_specimen_staining_applied AS ENUM ( 'YES', 'NO' );
DROP TYPE IF EXISTS ENUM_em_specimen_vitrification_applied CASCADE;
CREATE TYPE ENUM_em_specimen_vitrification_applied AS ENUM ( 'YES', 'NO' );
CREATE TABLE em_specimen (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
concentration DECIMAL CHECK ( concentration >= 0.0 ) ,
details TEXT ,
embedding_applied ENUM_em_specimen_embedding_applied ,
shadowing_applied ENUM_em_specimen_shadowing_applied ,
staining_applied ENUM_em_specimen_staining_applied ,
vitrification_applied ENUM_em_specimen_vitrification_applied ,
-- ATTRIBUTE
experiment_id TEXT NOT NULL ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from em_stainingType)
-- Staining category Example 1 Uranyl Acetate 1 NEGATIVE
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_em_staining_type CASCADE;
CREATE TYPE ENUM_em_staining_type AS ENUM ( 'NEGATIVE', 'POSITIVE', 'NONE' );
CREATE TABLE em_staining (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
material TEXT ,
specimen_id TEXT ,
type ENUM_em_staining_type ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from em_start_modelType)
-- The startup model employed to begin refinement of the parameters for a 3DEM reconstruction Example 1 -- based on PDB 3IYD a map created from PDB entry 3DXJ was gaussian blurred to 60 Angstroms 3DXJ PDB ENTRY
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_em_start_model_type CASCADE;
CREATE TYPE ENUM_em_start_model_type AS ENUM ( 'RANDOM CONICAL TILT', 'ORTHOGONAL TILT', 'EMDB MAP', 'PDB ENTRY', 'INSILICO MODEL', 'NONE', 'OTHER' );
CREATE TABLE em_start_model (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
emdb_id TEXT ,
insilico_model TEXT ,
-- xsd:restriction/xsd:maxInclusive="180.0"
-- xsd:restriction/xsd:minInclusive="-180.0"
orthogonal_tilt_angle1 DECIMAL CHECK ( orthogonal_tilt_angle1 >= -180.0 AND orthogonal_tilt_angle1 <= 180.0 ) ,
-- xsd:restriction/xsd:maxInclusive="180.0"
-- xsd:restriction/xsd:minInclusive="-180.0"
orthogonal_tilt_angle2 DECIMAL CHECK ( orthogonal_tilt_angle2 >= -180.0 AND orthogonal_tilt_angle2 <= 180.0 ) ,
orthogonal_tilt_num_images TEXT ,
other TEXT ,
pdb_id TEXT ,
-- xsd:restriction/xsd:maxInclusive="180.0"
-- xsd:restriction/xsd:minInclusive="0.0"
random_conical_tilt_angle DECIMAL CHECK ( random_conical_tilt_angle >= 0.0 AND random_conical_tilt_angle <= 180.0 ) ,
random_conical_tilt_num_images TEXT ,
type ENUM_em_start_model_type ,
-- ATTRIBUTE
id TEXT NOT NULL ,
-- ATTRIBUTE
image_processing_id TEXT NOT NULL
);
--
-- (quoted from em_structure_factorsType)
-- Listing of all structure factor files associated with the EM entry Example 1 emd-1234-sf.cif
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE em_structure_factors (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
file TEXT ,
-- ATTRIBUTE
experiment_id TEXT NOT NULL ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from em_structure_factors_depositor_infoType)
-- Structure factor files associated with the EM entry Example 1 1 emd-1234-sf.cif
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE em_structure_factors_depositor_info (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
experiment_id TEXT ,
upload_file_name TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from em_supersedeType)
-- List of newer entries that replace this entry.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE em_supersede (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- map XSD date (xsd:date) to SQL DATE
date DATE ,
details TEXT ,
entry TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from em_support_filmType)
-- 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 CARBON
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_em_support_film_material CASCADE;
CREATE TYPE ENUM_em_support_film_material AS ENUM ( 'CARBON', 'FORMVAR', 'CELLULOSE ACETATE', 'PARLODION', 'GOLD', 'GRAPHENE', 'GRAPHENE OXIDE' );
DROP TYPE IF EXISTS ENUM_em_support_film_topology CASCADE;
CREATE TYPE ENUM_em_support_film_topology AS ENUM ( 'CONTINUOUS', 'LACEY', 'HOLEY', 'HOLEY ARRAY' );
CREATE TABLE em_support_film (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
material ENUM_em_support_film_material ,
sample_support_id TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
thickness DECIMAL CHECK ( thickness >= 0.0 ) ,
topology ENUM_em_support_film_topology ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from em_tomographyType)
-- Microscopy parameters only relevant for tomography Example 1 2 70. -70. 2 70. -70. 90.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE em_tomography (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
axis1_angle_increment DECIMAL CHECK ( axis1_angle_increment >= 0.0 ) ,
-- xsd:restriction/xsd:maxInclusive="90.0"
-- xsd:restriction/xsd:minInclusive="-90.0"
axis1_max_angle DECIMAL CHECK ( axis1_max_angle >= -90.0 AND axis1_max_angle <= 90.0 ) ,
-- xsd:restriction/xsd:maxInclusive="90.0"
-- xsd:restriction/xsd:minInclusive="-90.0"
axis1_min_angle DECIMAL CHECK ( axis1_min_angle >= -90.0 AND axis1_min_angle <= 90.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
axis2_angle_increment DECIMAL CHECK ( axis2_angle_increment >= 0.0 ) ,
-- xsd:restriction/xsd:maxInclusive="90.0"
-- xsd:restriction/xsd:minInclusive="-90.0"
axis2_max_angle DECIMAL CHECK ( axis2_max_angle >= -90.0 AND axis2_max_angle <= 90.0 ) ,
-- xsd:restriction/xsd:maxInclusive="90.0"
-- xsd:restriction/xsd:minInclusive="-90.0"
axis2_min_angle DECIMAL CHECK ( axis2_min_angle >= -90.0 AND axis2_min_angle <= 90.0 ) ,
-- xsd:restriction/xsd:maxInclusive="180.0"
-- xsd:restriction/xsd:minInclusive="0.0"
dual_tilt_axis_rotation DECIMAL CHECK ( dual_tilt_axis_rotation >= 0.0 AND dual_tilt_axis_rotation <= 180.0 ) ,
-- ATTRIBUTE
id TEXT NOT NULL ,
-- ATTRIBUTE
imaging_id TEXT NOT NULL
);
--
-- (quoted from em_ultramicrotomyType)
-- Description of sectioning by ultramicrotomy
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE em_ultramicrotomy (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
em_tomography_specimen_id TEXT ,
-- omit an attribute having a fixed value: @units="nanometers"
final_thickness TEXT ,
instrument TEXT ,
-- omit an attribute having a fixed value: @units="kelvins"
temperature TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from em_virus_entityType)
-- 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 NO YES 00.073.0.01.023 VERTERBRATES HOMO SAPIENS STRAIN VIRUS
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_em_virus_entity_empty CASCADE;
CREATE TYPE ENUM_em_virus_entity_empty AS ENUM ( 'YES', 'NO' );
DROP TYPE IF EXISTS ENUM_em_virus_entity_enveloped CASCADE;
CREATE TYPE ENUM_em_virus_entity_enveloped AS ENUM ( 'YES', 'NO' );
DROP TYPE IF EXISTS ENUM_em_virus_entity_virus_isolate CASCADE;
CREATE TYPE ENUM_em_virus_entity_virus_isolate AS ENUM ( 'STRAIN', 'SEROTYPE', 'SEROCOMPLEX', 'SUBSPECIES', 'SPECIES', 'OTHER' );
DROP TYPE IF EXISTS ENUM_em_virus_entity_virus_type CASCADE;
CREATE TYPE ENUM_em_virus_entity_virus_type AS ENUM ( 'VIRION', 'SATELLITE', 'PRION', 'VIROID', 'VIRUS-LIKE PARTICLE' );
CREATE TABLE em_virus_entity (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
empty ENUM_em_virus_entity_empty ,
enveloped ENUM_em_virus_entity_enveloped ,
ictvdb_id TEXT ,
virus_host_category TEXT ,
virus_host_growth_cell TEXT ,
virus_host_species TEXT ,
virus_isolate ENUM_em_virus_entity_virus_isolate ,
virus_type ENUM_em_virus_entity_virus_type ,
-- ATTRIBUTE
entity_assembly_id TEXT NOT NULL ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from em_virus_natural_hostType)
-- Data items in this category record details of a virus entity.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE em_virus_natural_host (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
ncbi_tax_id TEXT ,
organism TEXT ,
strain TEXT ,
-- ATTRIBUTE
entity_assembly_id TEXT NOT NULL ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from em_virus_shellType)
-- 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 348 VP7 layer 13 348 VP3 layer 2
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE em_virus_shell (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
diameter DECIMAL CHECK ( diameter >= 0.0 ) ,
name TEXT ,
triangulation TEXT ,
-- ATTRIBUTE
entity_assembly_id TEXT NOT NULL ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from em_virus_syntheticType)
-- Data items in this category record details of a synthetic virus entity.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE em_virus_synthetic (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
ncbi_tax_id TEXT ,
organism TEXT ,
strain TEXT ,
-- ATTRIBUTE
entity_assembly_id TEXT NOT NULL ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from em_vitrificationType)
-- 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 ETHANE 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. 1DYL 90 PLUNGE VITRIFICATION 1 95
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_em_vitrification_cryogen_name CASCADE;
CREATE TYPE ENUM_em_vitrification_cryogen_name AS ENUM ( 'HELIUM', 'NITROGEN', 'PROPANE', 'ETHANE', 'ETHANE-PROPANE', 'METHANE', 'FREON 22', 'FREON 12', 'OTHER' );
DROP TYPE IF EXISTS ENUM_em_vitrification_instrument CASCADE;
CREATE TYPE ENUM_em_vitrification_instrument AS ENUM ( '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' );
CREATE TABLE em_vitrification (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
chamber_temperature DECIMAL CHECK ( chamber_temperature >= 0.0 ) ,
citation_id TEXT ,
cryogen_name ENUM_em_vitrification_cryogen_name ,
details TEXT ,
entry_id TEXT ,
-- xsd:restriction/xsd:maxInclusive="100.0"
-- xsd:restriction/xsd:minInclusive="0.0"
humidity DECIMAL CHECK ( humidity >= 0.0 AND humidity <= 100.0 ) ,
instrument ENUM_em_vitrification_instrument ,
method TEXT ,
sample_preparation_id TEXT ,
-- omit an attribute having a fixed value: @units="kelvins"
temp DECIMAL ,
time_resolved_state TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL ,
-- ATTRIBUTE
specimen_id TEXT NOT NULL
);
--
-- (quoted from em_volume_selectionType)
-- Volume selection in image processing Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYL INTERACTIVE 5267
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE em_volume_selection (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
method TEXT ,
num_tomograms TEXT ,
num_volumes_extracted TEXT ,
reference_model TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL ,
-- ATTRIBUTE
image_processing_id TEXT NOT NULL
);
--
-- (quoted from entity_keywordsType)
-- 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. natural product, inhibitor, reduced peptide
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE entity_keywords (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
pdbx_antibody_isotype TEXT ,
pdbx_ec TEXT ,
pdbx_fragment TEXT ,
pdbx_mutation TEXT ,
text TEXT ,
-- ATTRIBUTE
entity_id TEXT NOT NULL
);
--
-- (quoted from entity_linkType)
-- Data items in the ENTITY_LINK category give details about the links between entities.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE entity_link (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
entity_id_1 TEXT ,
entity_id_2 TEXT ,
entity_seq_num_1 INTEGER ,
entity_seq_num_2 INTEGER ,
-- ATTRIBUTE
link_id TEXT NOT NULL
);
--
-- (quoted from entity_name_comType)
-- 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. HIV-1 protease monomer HIV-1 PR monomer acetyl-pepstatin acetyl-Ile-Val-Asp-Statine-Ala-Ile-Statine water
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_entity_name_com_pdbx_provenance CASCADE;
CREATE TYPE ENUM_entity_name_com_pdbx_provenance AS ENUM ( 'UNIPROT', 'AUTHOR' );
CREATE TABLE entity_name_com (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
name TEXT ,
pdbx_provenance ENUM_entity_name_com_pdbx_provenance ,
-- ATTRIBUTE
entity_id TEXT NOT NULL
);
--
-- (quoted from entity_name_sysType)
-- 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. EC 3.4.23.16 acetyl-Ile-Val-Asp-Sta-Ala-Ile-Sta water
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE entity_name_sys (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
name TEXT ,
system TEXT ,
-- ATTRIBUTE
entity_id TEXT NOT NULL
);
--
-- (quoted from entity_src_genType)
-- 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. HIV-1 NY-5 bacteria Escherichia coli pB322
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_entity_src_gen_pdbx_alt_source_flag CASCADE;
CREATE TYPE ENUM_entity_src_gen_pdbx_alt_source_flag AS ENUM ( 'sample', 'model' );
DROP TYPE IF EXISTS ENUM_entity_src_gen_pdbx_seq_type CASCADE;
CREATE TYPE ENUM_entity_src_gen_pdbx_seq_type AS ENUM ( 'N-terminal tag', 'C-terminal tag', 'Biological sequence', 'Linker' );
CREATE TABLE entity_src_gen (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
expression_system_id TEXT ,
gene_src_common_name TEXT ,
gene_src_details TEXT ,
gene_src_dev_stage TEXT ,
gene_src_genus TEXT ,
gene_src_species TEXT ,
gene_src_strain TEXT ,
gene_src_tissue TEXT ,
gene_src_tissue_fraction TEXT ,
host_org_common_name TEXT ,
host_org_details TEXT ,
host_org_genus TEXT ,
host_org_species TEXT ,
host_org_strain TEXT ,
pdbx_alt_source_flag ENUM_entity_src_gen_pdbx_alt_source_flag ,
pdbx_beg_seq_num INTEGER ,
pdbx_description TEXT ,
pdbx_end_seq_num INTEGER ,
pdbx_gene_src_atcc TEXT ,
pdbx_gene_src_cell TEXT ,
pdbx_gene_src_cell_line TEXT ,
pdbx_gene_src_cellular_location TEXT ,
pdbx_gene_src_culture_collection TEXT ,
pdbx_gene_src_fragment TEXT ,
pdbx_gene_src_gene TEXT ,
pdbx_gene_src_ncbi_taxonomy_id TEXT ,
pdbx_gene_src_organ TEXT ,
pdbx_gene_src_organelle TEXT ,
pdbx_gene_src_plasmid TEXT ,
pdbx_gene_src_plasmid_name TEXT ,
pdbx_gene_src_scientific_name TEXT ,
pdbx_gene_src_variant TEXT ,
pdbx_host_org_atcc TEXT ,
pdbx_host_org_cell TEXT ,
pdbx_host_org_cell_line TEXT ,
pdbx_host_org_cellular_location TEXT ,
pdbx_host_org_culture_collection TEXT ,
pdbx_host_org_gene TEXT ,
pdbx_host_org_ncbi_taxonomy_id TEXT ,
pdbx_host_org_organ TEXT ,
pdbx_host_org_organelle TEXT ,
pdbx_host_org_scientific_name TEXT ,
pdbx_host_org_strain TEXT ,
pdbx_host_org_tissue TEXT ,
pdbx_host_org_tissue_fraction TEXT ,
pdbx_host_org_variant TEXT ,
pdbx_host_org_vector TEXT ,
pdbx_host_org_vector_type TEXT ,
pdbx_seq_type ENUM_entity_src_gen_pdbx_seq_type ,
plasmid_details TEXT ,
plasmid_name TEXT ,
start_construct_id TEXT ,
-- ATTRIBUTE
entity_id TEXT NOT NULL ,
-- ATTRIBUTE
pdbx_src_id INTEGER NOT NULL
);
--
-- (quoted from entity_src_natType)
-- 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. bacteria 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. Actinomycetes
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_entity_src_nat_pdbx_alt_source_flag CASCADE;
CREATE TYPE ENUM_entity_src_nat_pdbx_alt_source_flag AS ENUM ( 'sample', 'model' );
CREATE TABLE entity_src_nat (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
common_name TEXT ,
details TEXT ,
genus TEXT ,
pdbx_alt_source_flag ENUM_entity_src_nat_pdbx_alt_source_flag ,
pdbx_atcc TEXT ,
pdbx_beg_seq_num INTEGER ,
pdbx_cell TEXT ,
pdbx_cell_line TEXT ,
pdbx_cellular_location TEXT ,
pdbx_culture_collection TEXT ,
pdbx_end_seq_num INTEGER ,
pdbx_fragment TEXT ,
pdbx_ncbi_taxonomy_id TEXT ,
pdbx_organ TEXT ,
pdbx_organelle TEXT ,
pdbx_organism_scientific TEXT ,
pdbx_plasmid_details TEXT ,
pdbx_plasmid_name TEXT ,
pdbx_secretion TEXT ,
pdbx_variant TEXT ,
species TEXT ,
strain TEXT ,
tissue TEXT ,
tissue_fraction TEXT ,
-- ATTRIBUTE
entity_id TEXT NOT NULL ,
-- ATTRIBUTE
pdbx_src_id INTEGER NOT NULL
);
--
-- (quoted from entry_linkType)
-- 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~. experimental data common to ref./mod. structures reference structure modulated structure
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE entry_link (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
-- ATTRIBUTE
entry_id TEXT NOT NULL ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from exptlType)
-- 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. 1.22 0.896 0.802 integration Gaussian grid method from SHELX76 Sheldrick, G. M., "SHELX-76: structure determination and refinement program", Cambridge University, UK, 1976 1 Enraf-Nonius LT2 liquid nitrogen variable-temperature device used graphite monochromatized Cu K(alpha) fixed tube and Enraf-Nonius CAD4 diffractometer used
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_exptl_absorpt_correction_type CASCADE;
CREATE TYPE ENUM_exptl_absorpt_correction_type AS ENUM ( 'analytical', 'cylinder', 'empirical', 'gaussian', 'integration', 'multi-scan', 'none', 'numerical', 'psi-scan', 'refdelf', 'sphere' );
DROP TYPE IF EXISTS ENUM_exptl_method CASCADE;
CREATE TYPE ENUM_exptl_method AS ENUM ( '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' );
CREATE TABLE exptl (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
absorpt_coefficient_mu DECIMAL CHECK ( absorpt_coefficient_mu >= 0.0 ) ,
-- xsd:restriction/xsd:maxInclusive="1.0"
-- xsd:restriction/xsd:minInclusive="0.0"
"absorpt_correction_T_max" DECIMAL CHECK ( "absorpt_correction_T_max" >= 0.0 AND "absorpt_correction_T_max" <= 1.0 ) ,
-- xsd:restriction/xsd:maxInclusive="1.0"
-- xsd:restriction/xsd:minInclusive="0.0"
"absorpt_correction_T_min" DECIMAL CHECK ( "absorpt_correction_T_min" >= 0.0 AND "absorpt_correction_T_min" <= 1.0 ) ,
absorpt_correction_type ENUM_exptl_absorpt_correction_type ,
absorpt_process_details TEXT ,
-- xsd:restriction/xsd:minInclusive="1"
crystals_number INTEGER CHECK ( crystals_number >= 1 ) ,
details TEXT ,
method_details TEXT ,
-- ATTRIBUTE
entry_id TEXT NOT NULL ,
-- ATTRIBUTE
method ENUM_exptl_method NOT NULL
);
--
-- (quoted from exptl_crystal_faceType)
-- 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. 42.56 30.23 -125.56 -0.34 0.025
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE exptl_crystal_face (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- omit an attribute having a fixed value: @units="degrees"
diffr_chi DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
diffr_kappa DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
diffr_phi DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
diffr_psi DECIMAL ,
-- xsd:restriction/xsd:minInclusive="0.0"
perp_dist DECIMAL CHECK ( perp_dist >= 0.0 ) ,
-- ATTRIBUTE
crystal_id TEXT NOT NULL ,
-- ATTRIBUTE
index_h INTEGER NOT NULL ,
-- ATTRIBUTE
index_k INTEGER NOT NULL ,
-- ATTRIBUTE
index_l INTEGER NOT NULL
);
--
-- (quoted from exptl_crystal_growType)
-- 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. Linbro plates room air VAPOR DIFFUSION, HANGING DROP 4.7 291 approximately 2 days
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE exptl_crystal_grow (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
apparatus TEXT ,
atmosphere TEXT ,
details TEXT ,
method TEXT ,
method_ref TEXT ,
-- xsd:restriction/xsd:maxInclusive="14.0"
-- xsd:restriction/xsd:minInclusive="0.0"
"pH" DECIMAL CHECK ( "pH" >= 0.0 AND "pH" <= 14.0 ) ,
pdbx_details TEXT ,
"pdbx_pH_range" TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
pressure DECIMAL CHECK ( pressure >= 0.0 ) ,
-- omit an attribute having a fixed value: @units="kilopascals"
pressure_esd DECIMAL ,
seeding TEXT ,
seeding_ref TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
temp DECIMAL CHECK ( temp >= 0.0 ) ,
temp_details TEXT ,
-- omit an attribute having a fixed value: @units="kelvins"
temp_esd DECIMAL ,
time TEXT ,
-- ATTRIBUTE
crystal_id TEXT NOT NULL
);
--
-- (quoted from exptl_crystal_grow_compType)
-- 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. 6 mg/ml The protein solution was in a buffer containing 25 mM NaCl, 100 mM NaMES/ MES buffer, pH 7.5, 3 mM NaAzide HIV-1 protease 1 0.002 ml 4 M in 3 mM NaAzide NaCl 2 0.200 ml 100 mM in 3 mM NaAzide Acetic Acid 2 0.047 ml 100 mM 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. Na Acetate 2 0.053 ml neat in 3 mM NaAzide water 2 0.700 ml
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE exptl_crystal_grow_comp (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
conc TEXT ,
details TEXT ,
name TEXT ,
pdbx_bath TEXT ,
pdbx_conc_final TEXT ,
pdbx_salt TEXT ,
pdbx_soak_salt TEXT ,
pdbx_soak_solv TEXT ,
pdbx_solv TEXT ,
sol_id TEXT ,
volume TEXT ,
-- ATTRIBUTE
crystal_id TEXT NOT NULL ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from geomType)
-- 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE geom (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from geom_angleType)
-- 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]. yes 111.6 0.2 yes 110.9 0.2 yes 122.2 0.3 yes 127.0 0.3 yes 101.3 0.2 yes 111.3 0.2 no 107 1 yes 116.7 0.2
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_geom_angle_publ_flag CASCADE;
CREATE TYPE ENUM_geom_angle_publ_flag AS ENUM ( 'no', 'n', 'yes', 'y' );
CREATE TABLE geom_angle (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
atom_site_auth_asym_id_1 TEXT ,
atom_site_auth_asym_id_2 TEXT ,
atom_site_auth_asym_id_3 TEXT ,
atom_site_auth_atom_id_1 TEXT ,
atom_site_auth_atom_id_2 TEXT ,
atom_site_auth_atom_id_3 TEXT ,
atom_site_auth_comp_id_1 TEXT ,
atom_site_auth_comp_id_2 TEXT ,
atom_site_auth_comp_id_3 TEXT ,
atom_site_auth_seq_id_1 TEXT ,
atom_site_auth_seq_id_2 TEXT ,
atom_site_auth_seq_id_3 TEXT ,
atom_site_label_alt_id_1 TEXT ,
atom_site_label_alt_id_2 TEXT ,
atom_site_label_alt_id_3 TEXT ,
atom_site_label_asym_id_1 TEXT ,
atom_site_label_asym_id_2 TEXT ,
atom_site_label_asym_id_3 TEXT ,
atom_site_label_atom_id_1 TEXT ,
atom_site_label_atom_id_2 TEXT ,
atom_site_label_atom_id_3 TEXT ,
atom_site_label_comp_id_1 TEXT ,
atom_site_label_comp_id_2 TEXT ,
atom_site_label_comp_id_3 TEXT ,
atom_site_label_seq_id_1 INTEGER ,
atom_site_label_seq_id_2 INTEGER ,
atom_site_label_seq_id_3 INTEGER ,
"pdbx_PDB_model_num" INTEGER ,
"pdbx_atom_site_PDB_ins_code_1" TEXT ,
"pdbx_atom_site_PDB_ins_code_2" TEXT ,
"pdbx_atom_site_PDB_ins_code_3" TEXT ,
publ_flag ENUM_geom_angle_publ_flag ,
-- omit an attribute having a fixed value: @units="degrees"
value DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
value_esd DECIMAL ,
-- ATTRIBUTE
atom_site_id_1 TEXT NOT NULL ,
-- ATTRIBUTE
atom_site_id_2 TEXT NOT NULL ,
-- ATTRIBUTE
atom_site_id_3 TEXT NOT NULL ,
-- ATTRIBUTE
site_symmetry_1 TEXT NOT NULL ,
-- ATTRIBUTE
site_symmetry_2 TEXT NOT NULL ,
-- ATTRIBUTE
site_symmetry_3 TEXT NOT NULL
);
--
-- (quoted from geom_bondType)
-- 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]. 1.342 0.004 yes 1.439 0.003 yes 1.512 0.004 yes 1.199 0.004 yes 1.465 0.003 yes 1.537 0.004 yes 1.00 0.03 no 1.472 0.003 yes
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_geom_bond_publ_flag CASCADE;
CREATE TYPE ENUM_geom_bond_publ_flag AS ENUM ( 'no', 'n', 'yes', 'y' );
CREATE TABLE geom_bond (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
atom_site_auth_asym_id_1 TEXT ,
atom_site_auth_asym_id_2 TEXT ,
atom_site_auth_atom_id_1 TEXT ,
atom_site_auth_atom_id_2 TEXT ,
atom_site_auth_comp_id_1 TEXT ,
atom_site_auth_comp_id_2 TEXT ,
atom_site_auth_seq_id_1 TEXT ,
atom_site_auth_seq_id_2 TEXT ,
atom_site_label_alt_id_1 TEXT ,
atom_site_label_alt_id_2 TEXT ,
atom_site_label_asym_id_1 TEXT ,
atom_site_label_asym_id_2 TEXT ,
atom_site_label_atom_id_1 TEXT ,
atom_site_label_atom_id_2 TEXT ,
atom_site_label_comp_id_1 TEXT ,
atom_site_label_comp_id_2 TEXT ,
atom_site_label_seq_id_1 INTEGER ,
atom_site_label_seq_id_2 INTEGER ,
-- xsd:restriction/xsd:minInclusive="0.0"
dist DECIMAL CHECK ( dist >= 0.0 ) ,
-- omit an attribute having a fixed value: @units="angstroms"
dist_esd DECIMAL ,
"pdbx_PDB_model_num" INTEGER ,
"pdbx_atom_site_PDB_ins_code_1" TEXT ,
"pdbx_atom_site_PDB_ins_code_2" TEXT ,
publ_flag ENUM_geom_bond_publ_flag ,
valence INTEGER ,
-- ATTRIBUTE
atom_site_id_1 TEXT NOT NULL ,
-- ATTRIBUTE
atom_site_id_2 TEXT NOT NULL ,
-- ATTRIBUTE
site_symmetry_1 TEXT NOT NULL ,
-- ATTRIBUTE
site_symmetry_2 TEXT NOT NULL
);
--
-- (quoted from geom_contactType)
-- 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]. 2.735 0.003 yes 1.82 no
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_geom_contact_publ_flag CASCADE;
CREATE TYPE ENUM_geom_contact_publ_flag AS ENUM ( 'no', 'n', 'yes', 'y' );
CREATE TABLE geom_contact (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
atom_site_auth_asym_id_1 TEXT ,
atom_site_auth_asym_id_2 TEXT ,
atom_site_auth_atom_id_1 TEXT ,
atom_site_auth_atom_id_2 TEXT ,
atom_site_auth_comp_id_1 TEXT ,
atom_site_auth_comp_id_2 TEXT ,
atom_site_auth_seq_id_1 TEXT ,
atom_site_auth_seq_id_2 TEXT ,
atom_site_label_alt_id_1 TEXT ,
atom_site_label_alt_id_2 TEXT ,
atom_site_label_asym_id_1 TEXT ,
atom_site_label_asym_id_2 TEXT ,
atom_site_label_atom_id_1 TEXT ,
atom_site_label_atom_id_2 TEXT ,
atom_site_label_comp_id_1 TEXT ,
atom_site_label_comp_id_2 TEXT ,
atom_site_label_seq_id_1 INTEGER ,
atom_site_label_seq_id_2 INTEGER ,
-- xsd:restriction/xsd:minInclusive="0.0"
dist DECIMAL CHECK ( dist >= 0.0 ) ,
-- omit an attribute having a fixed value: @units="angstroms"
dist_esd DECIMAL ,
"pdbx_PDB_model_num" INTEGER ,
"pdbx_atom_site_PDB_ins_code_1" TEXT ,
"pdbx_atom_site_PDB_ins_code_2" TEXT ,
publ_flag ENUM_geom_contact_publ_flag ,
-- ATTRIBUTE
atom_site_id_1 TEXT NOT NULL ,
-- ATTRIBUTE
atom_site_id_2 TEXT NOT NULL ,
-- ATTRIBUTE
site_symmetry_1 TEXT NOT NULL ,
-- ATTRIBUTE
site_symmetry_2 TEXT NOT NULL
);
--
-- (quoted from geom_hbondType)
-- 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]. 169.6 2.801 0.888 1.921 yes 153.5 2.793 0.917 1.923 yes 179.7 2.842 0.894 1.886 yes
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_geom_hbond_publ_flag CASCADE;
CREATE TYPE ENUM_geom_hbond_publ_flag AS ENUM ( 'no', 'n', 'yes', 'y' );
CREATE TABLE geom_hbond (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
"angle_DHA" DECIMAL CHECK ( "angle_DHA" >= 0.0 ) ,
-- omit an attribute having a fixed value: @units="angstroms"
"angle_DHA_esd" DECIMAL ,
"atom_site_auth_asym_id_A" TEXT ,
"atom_site_auth_asym_id_D" TEXT ,
"atom_site_auth_asym_id_H" TEXT ,
"atom_site_auth_atom_id_A" TEXT ,
"atom_site_auth_atom_id_D" TEXT ,
"atom_site_auth_atom_id_H" TEXT ,
"atom_site_auth_comp_id_A" TEXT ,
"atom_site_auth_comp_id_D" TEXT ,
"atom_site_auth_comp_id_H" TEXT ,
"atom_site_auth_seq_id_A" TEXT ,
"atom_site_auth_seq_id_D" TEXT ,
"atom_site_auth_seq_id_H" TEXT ,
"atom_site_label_alt_id_A" TEXT ,
"atom_site_label_alt_id_D" TEXT ,
"atom_site_label_alt_id_H" TEXT ,
"atom_site_label_asym_id_A" TEXT ,
"atom_site_label_asym_id_D" TEXT ,
"atom_site_label_asym_id_H" TEXT ,
"atom_site_label_atom_id_A" TEXT ,
"atom_site_label_atom_id_D" TEXT ,
"atom_site_label_atom_id_H" TEXT ,
"atom_site_label_comp_id_A" TEXT ,
"atom_site_label_comp_id_D" TEXT ,
"atom_site_label_comp_id_H" TEXT ,
"atom_site_label_seq_id_A" INTEGER ,
"atom_site_label_seq_id_D" INTEGER ,
"atom_site_label_seq_id_H" INTEGER ,
-- xsd:restriction/xsd:minInclusive="0.0"
"dist_DA" DECIMAL CHECK ( "dist_DA" >= 0.0 ) ,
-- omit an attribute having a fixed value: @units="angstroms"
"dist_DA_esd" DECIMAL ,
-- xsd:restriction/xsd:minInclusive="0.0"
"dist_DH" DECIMAL CHECK ( "dist_DH" >= 0.0 ) ,
-- omit an attribute having a fixed value: @units="angstroms"
"dist_DH_esd" DECIMAL ,
-- xsd:restriction/xsd:minInclusive="0.0"
"dist_HA" DECIMAL CHECK ( "dist_HA" >= 0.0 ) ,
-- omit an attribute having a fixed value: @units="angstroms"
"dist_HA_esd" DECIMAL ,
publ_flag ENUM_geom_hbond_publ_flag ,
-- ATTRIBUTE
"atom_site_id_A" TEXT NOT NULL ,
-- ATTRIBUTE
"atom_site_id_D" TEXT NOT NULL ,
-- ATTRIBUTE
"atom_site_id_H" TEXT NOT NULL ,
-- ATTRIBUTE
"site_symmetry_A" TEXT NOT NULL ,
-- ATTRIBUTE
"site_symmetry_D" TEXT NOT NULL ,
-- ATTRIBUTE
"site_symmetry_H" TEXT NOT NULL
);
--
-- (quoted from geom_torsionType)
-- 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]. yes 71.8 yes -168.0 yes -167.7 yes -69.7 no -179.5 no -0.6
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_geom_torsion_publ_flag CASCADE;
CREATE TYPE ENUM_geom_torsion_publ_flag AS ENUM ( 'no', 'n', 'yes', 'y' );
CREATE TABLE geom_torsion (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
atom_site_auth_asym_id_1 TEXT ,
atom_site_auth_asym_id_2 TEXT ,
atom_site_auth_asym_id_3 TEXT ,
atom_site_auth_asym_id_4 TEXT ,
atom_site_auth_atom_id_1 TEXT ,
atom_site_auth_atom_id_2 TEXT ,
atom_site_auth_atom_id_3 TEXT ,
atom_site_auth_atom_id_4 TEXT ,
atom_site_auth_comp_id_1 TEXT ,
atom_site_auth_comp_id_2 TEXT ,
atom_site_auth_comp_id_3 TEXT ,
atom_site_auth_comp_id_4 TEXT ,
atom_site_auth_seq_id_1 TEXT ,
atom_site_auth_seq_id_2 TEXT ,
atom_site_auth_seq_id_3 TEXT ,
atom_site_auth_seq_id_4 TEXT ,
atom_site_label_alt_id_1 TEXT ,
atom_site_label_alt_id_2 TEXT ,
atom_site_label_alt_id_3 TEXT ,
atom_site_label_alt_id_4 TEXT ,
atom_site_label_asym_id_1 TEXT ,
atom_site_label_asym_id_2 TEXT ,
atom_site_label_asym_id_3 TEXT ,
atom_site_label_asym_id_4 TEXT ,
atom_site_label_atom_id_1 TEXT ,
atom_site_label_atom_id_2 TEXT ,
atom_site_label_atom_id_3 TEXT ,
atom_site_label_atom_id_4 TEXT ,
atom_site_label_comp_id_1 TEXT ,
atom_site_label_comp_id_2 TEXT ,
atom_site_label_comp_id_3 TEXT ,
atom_site_label_comp_id_4 TEXT ,
atom_site_label_seq_id_1 INTEGER ,
atom_site_label_seq_id_2 INTEGER ,
atom_site_label_seq_id_3 INTEGER ,
atom_site_label_seq_id_4 INTEGER ,
"pdbx_PDB_model_num" INTEGER ,
"pdbx_atom_site_PDB_ins_code_1" TEXT ,
"pdbx_atom_site_PDB_ins_code_2" TEXT ,
"pdbx_atom_site_PDB_ins_code_3" TEXT ,
"pdbx_atom_site_PDB_ins_code_4" TEXT ,
publ_flag ENUM_geom_torsion_publ_flag ,
-- omit an attribute having a fixed value: @units="degrees"
value DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
value_esd DECIMAL ,
-- ATTRIBUTE
atom_site_id_1 TEXT NOT NULL ,
-- ATTRIBUTE
atom_site_id_2 TEXT NOT NULL ,
-- ATTRIBUTE
atom_site_id_3 TEXT NOT NULL ,
-- ATTRIBUTE
atom_site_id_4 TEXT NOT NULL ,
-- ATTRIBUTE
site_symmetry_1 TEXT NOT NULL ,
-- ATTRIBUTE
site_symmetry_2 TEXT NOT NULL ,
-- ATTRIBUTE
site_symmetry_3 TEXT NOT NULL ,
-- ATTRIBUTE
site_symmetry_4 TEXT NOT NULL
);
--
-- (quoted from journalType)
-- 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]. ACSCEE HL0007 1991-04-18 1991-04-18 1991-08-07 1991-08-07 1991-04-15 NOV91 Acta Crystallographica Section C 2276 2277 C910963 47 1991
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE journal (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"coden_ASTM" TEXT ,
"coden_Cambridge" TEXT ,
coeditor_address TEXT ,
coeditor_code TEXT ,
coeditor_email TEXT ,
coeditor_fax TEXT ,
coeditor_name TEXT ,
coeditor_notes TEXT ,
coeditor_phone TEXT ,
data_validation_number TEXT ,
-- map XSD date (xsd:date) to SQL DATE
date_accepted DATE ,
-- map XSD date (xsd:date) to SQL DATE
date_from_coeditor DATE ,
-- map XSD date (xsd:date) to SQL DATE
date_printers_final DATE ,
-- map XSD date (xsd:date) to SQL DATE
date_printers_first DATE ,
-- map XSD date (xsd:date) to SQL DATE
date_proofs_in DATE ,
-- map XSD date (xsd:date) to SQL DATE
date_proofs_out DATE ,
-- map XSD date (xsd:date) to SQL DATE
date_recd_copyright DATE ,
-- map XSD date (xsd:date) to SQL DATE
date_recd_electronic DATE ,
-- map XSD date (xsd:date) to SQL DATE
date_recd_hard_copy DATE ,
-- map XSD date (xsd:date) to SQL DATE
date_to_coeditor DATE ,
issue TEXT ,
language TEXT ,
name_full TEXT ,
page_first TEXT ,
page_last TEXT ,
paper_category TEXT ,
suppl_publ_number TEXT ,
suppl_publ_pages TEXT ,
techeditor_address TEXT ,
techeditor_code TEXT ,
techeditor_email TEXT ,
techeditor_fax TEXT ,
techeditor_name TEXT ,
techeditor_notes TEXT ,
techeditor_phone TEXT ,
volume TEXT ,
year TEXT ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from journal_indexType)
-- 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]. (-)-norcocaine
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE journal_index (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
subterm TEXT ,
-- ATTRIBUTE
term TEXT NOT NULL ,
-- ATTRIBUTE
type TEXT NOT NULL
);
--
-- (quoted from ndb_original_ndb_coordinatesType)
-- Placeholder category for PDB coordinate data.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE ndb_original_ndb_coordinates (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- ATTRIBUTE
coord_section TEXT NOT NULL
);
--
-- (quoted from ndb_struct_conf_naType)
-- Data items in the NDB_STRUCT_CONF_NA category describes secondary structure features in this entry.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_ndb_struct_conf_na_feature CASCADE;
CREATE TYPE ENUM_ndb_struct_conf_na_feature AS ENUM ( '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' );
CREATE TABLE ndb_struct_conf_na (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
feature_count INTEGER ,
-- ATTRIBUTE
entry_id TEXT NOT NULL ,
-- ATTRIBUTE
feature ENUM_ndb_struct_conf_na_feature NOT NULL
);
--
-- (quoted from ndb_struct_feature_naType)
-- Data items in the NDB_STRUCT_FEATURE_NA category describes tertiary and other special structural features in this entry.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_ndb_struct_feature_na_feature CASCADE;
CREATE TYPE ENUM_ndb_struct_feature_na_feature AS ENUM ( 'pseudoknot', 'intercalated base', 'backbone turn', 'intramolecular base triplet', 'ribose zipper', 'purine platform', 'bent/kinked double helix' );
CREATE TABLE ndb_struct_feature_na (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
feature_count INTEGER ,
-- ATTRIBUTE
entry_id TEXT NOT NULL ,
-- ATTRIBUTE
feature ENUM_ndb_struct_feature_na_feature NOT NULL
);
--
-- (quoted from ndb_struct_na_base_pairType)
-- Data items in the NDB_STRUCT_NA_BASE_PAIR category record details of base pairing interactions. -5.523 -3.291 -6.752 -0.396 -0.018 -0.156 -4.727 2.311 -9.765 -0.094 -0.334 -0.220 -6.454 -1.181 -12.575 -0.285 0.008 -0.239
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_ndb_struct_na_base_pair_hbond_type_leontis_westhof CASCADE;
CREATE TYPE ENUM_ndb_struct_na_base_pair_hbond_type_leontis_westhof AS ENUM ( 'cWW', 'tWW', 'cWH', 'cHW', 'tWH', 'tHW', 'cWS', 'cSW', 'tWS', 'tSW', 'cHH', 'tHH', 'cHS', 'cSH', 'tHS', 'tSH', 'cSS', 'tSS' );
CREATE TABLE ndb_struct_na_base_pair (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
buckle DECIMAL ,
hbond_type_12 INTEGER ,
hbond_type_28 INTEGER ,
hbond_type_leontis_westhof ENUM_ndb_struct_na_base_pair_hbond_type_leontis_westhof ,
"i_PDB_ins_code" TEXT ,
i_auth_asym_id TEXT ,
i_auth_seq_id TEXT ,
"j_PDB_ins_code" TEXT ,
j_auth_asym_id TEXT ,
j_auth_seq_id TEXT ,
opening DECIMAL ,
pair_name TEXT ,
pair_number INTEGER ,
propeller DECIMAL ,
shear DECIMAL ,
stagger DECIMAL ,
stretch DECIMAL ,
-- ATTRIBUTE
i_label_asym_id TEXT NOT NULL ,
-- ATTRIBUTE
i_label_comp_id TEXT NOT NULL ,
-- ATTRIBUTE
i_label_seq_id INTEGER NOT NULL ,
-- ATTRIBUTE
i_symmetry TEXT NOT NULL ,
-- ATTRIBUTE
j_label_asym_id TEXT NOT NULL ,
-- ATTRIBUTE
j_label_comp_id TEXT NOT NULL ,
-- ATTRIBUTE
j_label_seq_id INTEGER NOT NULL ,
-- ATTRIBUTE
j_symmetry TEXT NOT NULL ,
-- ATTRIBUTE
model_number INTEGER NOT NULL
);
--
-- (quoted from ndb_struct_na_base_pair_stepType)
-- Data items in the NDB_STRUCT_NA_BASE_PAIR_STEP category record details of base pair step interactions. 3.339 9.755 0.369 -1.414 3.056 33.530 3.371 6.725 0.176 -1.672 -1.176 30.004
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE ndb_struct_na_base_pair_step (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
helical_rise DECIMAL ,
helical_twist DECIMAL ,
"i_PDB_ins_code_1" TEXT ,
"i_PDB_ins_code_2" TEXT ,
i_auth_asym_id_1 TEXT ,
i_auth_asym_id_2 TEXT ,
i_auth_seq_id_1 TEXT ,
i_auth_seq_id_2 TEXT ,
inclination DECIMAL ,
"j_PDB_ins_code_1" TEXT ,
"j_PDB_ins_code_2" TEXT ,
j_auth_asym_id_1 TEXT ,
j_auth_asym_id_2 TEXT ,
j_auth_seq_id_1 TEXT ,
j_auth_seq_id_2 TEXT ,
rise DECIMAL ,
roll DECIMAL ,
shift DECIMAL ,
slide DECIMAL ,
step_name TEXT ,
step_number INTEGER ,
tilt DECIMAL ,
tip DECIMAL ,
twist DECIMAL ,
x_displacement DECIMAL ,
y_displacement DECIMAL ,
-- ATTRIBUTE
i_label_asym_id_1 TEXT NOT NULL ,
-- ATTRIBUTE
i_label_asym_id_2 TEXT NOT NULL ,
-- ATTRIBUTE
i_label_comp_id_1 TEXT NOT NULL ,
-- ATTRIBUTE
i_label_comp_id_2 TEXT NOT NULL ,
-- ATTRIBUTE
i_label_seq_id_1 INTEGER NOT NULL ,
-- ATTRIBUTE
i_label_seq_id_2 INTEGER NOT NULL ,
-- ATTRIBUTE
i_symmetry_1 TEXT NOT NULL ,
-- ATTRIBUTE
i_symmetry_2 TEXT NOT NULL ,
-- ATTRIBUTE
j_label_asym_id_1 TEXT NOT NULL ,
-- ATTRIBUTE
j_label_asym_id_2 TEXT NOT NULL ,
-- ATTRIBUTE
j_label_comp_id_1 TEXT NOT NULL ,
-- ATTRIBUTE
j_label_comp_id_2 TEXT NOT NULL ,
-- ATTRIBUTE
j_label_seq_id_1 INTEGER NOT NULL ,
-- ATTRIBUTE
j_label_seq_id_2 INTEGER NOT NULL ,
-- ATTRIBUTE
j_symmetry_1 TEXT NOT NULL ,
-- ATTRIBUTE
j_symmetry_2 TEXT NOT NULL ,
-- ATTRIBUTE
model_number INTEGER NOT NULL
);
--
-- (quoted from pdbx_SG_projectType)
-- Data items in the PDBX_CONTACT_AUTHOR category record details about the Structural Genomics Project and name and initials for each Center. Example 1 - Berkeley Structural Genomics Center BSGC PSI, Protein Structure Initiative
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_SG_project_full_name_of_center CASCADE;
CREATE TYPE ENUM_pdbx_SG_project_full_name_of_center AS ENUM ( '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 A', 'Center for Eukaryotic Structural Genomics', 'Structure, Dynamics and Activation Mechanisms of Chemokine Rece', '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 M', '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 Transport', 'Structure-Function Analysis of Polymorphic CDI Toxin-Immunity P', 'Mycobacterium Tuberculosis Structural Proteomics Project', 'Paris-Sud Yeast Structural Genomics' );
DROP TYPE IF EXISTS ENUM_pdbx_SG_project_initial_of_center CASCADE;
CREATE TYPE ENUM_pdbx_SG_project_initial_of_center AS ENUM ( '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' );
DROP TYPE IF EXISTS ENUM_pdbx_SG_project_project_name CASCADE;
CREATE TYPE ENUM_pdbx_SG_project_project_name AS ENUM ( 'PSI:Biology', 'PSI, Protein Structure Initiative', 'NIAID, National Institute of Allergy and Infectious Diseases', 'NPPSFA, National Project on Protein Structural and Functional A', 'Enzyme Function Initiative' );
DROP TYPE IF EXISTS ENUM_pdbx_SG_project_id CASCADE;
CREATE TYPE ENUM_pdbx_SG_project_id AS ENUM ( '1', '2', '3', '4', '5', '6', '7', '8', '9', '10' );
CREATE TABLE "pdbx_SG_project" (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
full_name_of_center ENUM_pdbx_SG_project_full_name_of_center ,
initial_of_center ENUM_pdbx_SG_project_initial_of_center ,
project_name ENUM_pdbx_SG_project_project_name ,
-- ATTRIBUTE
id ENUM_pdbx_SG_project_id NOT NULL
);
--
-- (quoted from pdbx_atlasType)
-- Gives information about the organization of the NDB Structural Atlas.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_atlas (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
page_name TEXT ,
-- ATTRIBUTE
entry_id TEXT NOT NULL ,
-- ATTRIBUTE
page_id INTEGER NOT NULL
);
--
-- (quoted from pdbx_atom_site_aniso_tlsType)
-- Data items in the PDBX_ATOM_SITE_ANISO_TLS category record details about the TLS contribution to anisotropic displacement parameters. Example 1 2541 676 -827 2835 341 3175 A CB SER 8 C 3708 633 -724 3876 342 4181 A OG SER 8 O 7054 619 -966 7457 344 7553 A C SER 8 C 6837 567 -974 7210 341 7184 A O SER 8 O 5792 538 -778 6180 290 6271 A N SER 8 N 8440 616 -861 8771 331 8935 A CA SER 8 C
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_atom_site_aniso_tls (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"PDB_ins_code" TEXT ,
-- omit an attribute having a fixed value: @units="angstroms_squared"
"U_tls11" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_squared"
"U_tls12" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_squared"
"U_tls13" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_squared"
"U_tls22" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_squared"
"U_tls23" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_squared"
"U_tls33" DECIMAL ,
auth_asym_id TEXT ,
auth_atom_id TEXT ,
auth_comp_id TEXT ,
auth_seq_id TEXT ,
label_alt_id TEXT ,
label_asym_id TEXT ,
label_atom_id TEXT ,
label_comp_id TEXT ,
label_seq_id INTEGER ,
type_symbol TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL ,
-- ATTRIBUTE
tls_group_id TEXT NOT NULL
);
--
-- (quoted from pdbx_auditType)
-- The PDBX_AUDIT holds current version information.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_audit (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
current_version TEXT ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from pdbx_audit_authorType)
-- 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 Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA Fitzgerald, Paula M.D. Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA McKeever, Brian M. Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA Van Middlesworth, J.F. Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA Springer, James P.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_audit_author (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
address TEXT ,
name TEXT ,
-- ATTRIBUTE
ordinal INTEGER NOT NULL
);
--
-- (quoted from pdbx_audit_conformType)
-- 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. https://mmcif.wwpdb.org/dictionaries/ascii/mmcif_pdbx_v50.dic
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_audit_conform (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
dict_location TEXT ,
-- ATTRIBUTE
dict_name TEXT NOT NULL ,
-- ATTRIBUTE
dict_version TEXT NOT NULL
);
--
-- (quoted from pdbx_audit_conform_extensionType)
-- 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. http://mmcif.wwpdb.org/dictionaries/ascii/mmcif_pdbx_v5_next.dic
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_audit_conform_extension_extension_dict_name CASCADE;
CREATE TYPE ENUM_pdbx_audit_conform_extension_extension_dict_name AS ENUM ( 'EMD' );
CREATE TABLE pdbx_audit_conform_extension (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
extension_dict_location TEXT ,
-- ATTRIBUTE
extension_dict_name ENUM_pdbx_audit_conform_extension_extension_dict_name NOT NULL ,
-- ATTRIBUTE
extension_dict_version TEXT NOT NULL
);
--
-- (quoted from pdbx_audit_revision_categoryType)
-- Data items in the PDBX_AUDIT_REVISION_CATEGORY category report the data categories associated with a PDBX_AUDIT_REVISION_HISTORY record. Example 1 audit_author citation citation_author citation
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_audit_revision_category_data_content_type CASCADE;
CREATE TYPE ENUM_pdbx_audit_revision_category_data_content_type AS ENUM ( 'Structure model', 'NMR restraints', 'NMR shifts', 'Structure factors', 'Chemical component' );
CREATE TABLE pdbx_audit_revision_category (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
category TEXT ,
-- ATTRIBUTE
data_content_type ENUM_pdbx_audit_revision_category_data_content_type NOT NULL ,
-- ATTRIBUTE
ordinal INTEGER NOT NULL ,
-- ATTRIBUTE
revision_ordinal INTEGER NOT NULL
);
--
-- (quoted from pdbx_audit_revision_detailsType)
-- Data items in the PDBX_audit_revision_details category record descriptions of changes associated with PDBX_AUDIT_REVISION_HISTORY records. Example 1 repository Initial release Remodeling of inhibitor author Coordinate replacement
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_audit_revision_details_provider CASCADE;
CREATE TYPE ENUM_pdbx_audit_revision_details_provider AS ENUM ( 'repository', 'author' );
DROP TYPE IF EXISTS ENUM_pdbx_audit_revision_details_type CASCADE;
CREATE TYPE ENUM_pdbx_audit_revision_details_type AS ENUM ( 'Initial release', 'Coordinate replacement', 'Obsolete', 'Remediation' );
DROP TYPE IF EXISTS ENUM_pdbx_audit_revision_details_data_content_type CASCADE;
CREATE TYPE ENUM_pdbx_audit_revision_details_data_content_type AS ENUM ( 'Structure model', 'NMR restraints', 'NMR shifts', 'Structure factors', 'Chemical component' );
CREATE TABLE pdbx_audit_revision_details (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
description TEXT ,
details TEXT ,
provider ENUM_pdbx_audit_revision_details_provider ,
type ENUM_pdbx_audit_revision_details_type ,
-- ATTRIBUTE
data_content_type ENUM_pdbx_audit_revision_details_data_content_type NOT NULL ,
-- ATTRIBUTE
ordinal INTEGER NOT NULL ,
-- ATTRIBUTE
revision_ordinal INTEGER NOT NULL
);
--
-- (quoted from pdbx_audit_revision_groupType)
-- Data items in the PDBX_AUDIT_revision_group category report the content groups associated with a PDBX_AUDIT_REVISION_HISTORY record. Example 1 citation sample
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_audit_revision_group_group CASCADE;
CREATE TYPE ENUM_pdbx_audit_revision_group_group AS ENUM ( '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' );
DROP TYPE IF EXISTS ENUM_pdbx_audit_revision_group_data_content_type CASCADE;
CREATE TYPE ENUM_pdbx_audit_revision_group_data_content_type AS ENUM ( 'Structure model', 'NMR restraints', 'NMR shifts', 'Structure factors', 'Chemical component' );
CREATE TABLE pdbx_audit_revision_group (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"group" ENUM_pdbx_audit_revision_group_group ,
-- ATTRIBUTE
data_content_type ENUM_pdbx_audit_revision_group_data_content_type NOT NULL ,
-- ATTRIBUTE
ordinal INTEGER NOT NULL ,
-- ATTRIBUTE
revision_ordinal INTEGER NOT NULL
);
--
-- (quoted from pdbx_audit_revision_itemType)
-- Data items in the PDBX_AUDIT_REVISION_ITEM category report the data items associated with a PDBX_AUDIT_REVISION_HISTORY record. Example 1 _atom_site.type_symbol
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_audit_revision_item_data_content_type CASCADE;
CREATE TYPE ENUM_pdbx_audit_revision_item_data_content_type AS ENUM ( 'Structure model', 'NMR restraints', 'NMR shifts', 'Structure factors', 'Chemical component' );
CREATE TABLE pdbx_audit_revision_item (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
item TEXT ,
-- ATTRIBUTE
data_content_type ENUM_pdbx_audit_revision_item_data_content_type NOT NULL ,
-- ATTRIBUTE
ordinal INTEGER NOT NULL ,
-- ATTRIBUTE
revision_ordinal INTEGER NOT NULL
);
--
-- (quoted from pdbx_audit_supportType)
-- Data items in the PDBX_AUDIT_SUPPORT category record details about funding support for the entry. Example 1 - United States National Institutes of Health/National Institute of General Medical Sciences 1R01GM072999-01
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_audit_support (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
country TEXT ,
details TEXT ,
funding_organization TEXT ,
grant_number TEXT ,
-- ATTRIBUTE
ordinal INTEGER NOT NULL
);
--
-- (quoted from pdbx_bond_distance_limitsType)
-- 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 1.85 2.70 1.85 2.70 2.00 3.00 1.35 1.65 1.20 1.60 1.80 2.80 1.80 2.80 1.80 3.00 1.45 1.95 1.20 1.85 1.20 1.75
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_bond_distance_limits (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- omit an attribute having a fixed value: @units="angstroms"
lower_limit DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms"
upper_limit DECIMAL ,
-- ATTRIBUTE
atom_type_1 TEXT NOT NULL ,
-- ATTRIBUTE
atom_type_2 TEXT NOT NULL
);
--
-- (quoted from pdbx_branch_schemeType)
-- The PDBX_BRANCH_SCHEME category provides residue level nomenclature mapping for branch chain entities. Example 1 - A NAG 1592 n B NAG 1 A GAL 1591 n B GAL 2 A FUC 1590 n B FUC 3 A FUC 1593 n B FUC 4
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_branch_scheme_hetero CASCADE;
CREATE TYPE ENUM_pdbx_branch_scheme_hetero AS ENUM ( 'no', 'n', 'yes', 'y' );
CREATE TABLE pdbx_branch_scheme (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
auth_asym_id TEXT ,
auth_mon_id TEXT ,
auth_seq_num TEXT ,
hetero ENUM_pdbx_branch_scheme_hetero ,
pdb_asym_id TEXT ,
pdb_ins_code TEXT ,
pdb_mon_id TEXT ,
pdb_seq_num TEXT ,
-- ATTRIBUTE
asym_id TEXT NOT NULL ,
-- ATTRIBUTE
entity_id TEXT NOT NULL ,
-- ATTRIBUTE
mon_id TEXT NOT NULL ,
-- ATTRIBUTE
-- xsd:restriction/xsd:minInclusive="1"
num INTEGER CHECK ( num >= 1 ) NOT NULL
);
--
-- (quoted from pdbx_buffer_componentsType)
-- Constituents of buffer in sample Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYL 4 NaCl 0.200 100 Acetic Acid 0.047 neat water 0.700
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_buffer_components_conc_units CASCADE;
CREATE TYPE ENUM_pdbx_buffer_components_conc_units AS ENUM ( '%', 'mM', 'mg/mL', 'M', 'g/L' );
CREATE TABLE pdbx_buffer_components (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
conc TEXT ,
conc_units ENUM_pdbx_buffer_components_conc_units ,
details TEXT ,
isotopic_labeling TEXT ,
name TEXT ,
volume TEXT ,
-- ATTRIBUTE
buffer_id TEXT NOT NULL ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from pdbx_chain_remappingType)
-- 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 1 A A A 1 B B B 2 A_2 A A 2 B_2 B B 3 A_3 A A 3 B_3 B B 1 A A C 1 B B D 2 A_2 A C 2 B_2 B D 3 A_3 A C 3 B_3 B D
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_chain_remapping (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
applied_operations TEXT ,
auth_asym_id TEXT ,
orig_auth_asym_id TEXT ,
orig_label_asym_id TEXT ,
-- ATTRIBUTE
entity_id TEXT NOT NULL ,
-- ATTRIBUTE
label_asym_id TEXT NOT NULL
);
--
-- (quoted from pdbx_chem_comp_atom_editType)
-- Data items in the PDBX_CHEM_COMP_ATOM_EDIT category provide atom level editing instructions to be applied to imported chemical components. Example 1 - HN2 LYS DELETE
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_chem_comp_atom_edit_edit_op CASCADE;
CREATE TYPE ENUM_pdbx_chem_comp_atom_edit_edit_op AS ENUM ( 'RENAME', 'DELETE', 'ADD', 'CHARGE', 'PARTIAL_CHARGE', 'MODEL_CARTN_X', 'MODEL_CARTN_Y', 'MODEL_CARTN_Z', 'STEREO_CONFIG', 'AROMATIC_FLAG' );
CREATE TABLE pdbx_chem_comp_atom_edit (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
atom_id TEXT ,
comp_id TEXT ,
edit_atom_id TEXT ,
edit_atom_value TEXT ,
edit_op ENUM_pdbx_chem_comp_atom_edit_edit_op ,
-- ATTRIBUTE
ordinal INTEGER NOT NULL
);
--
-- (quoted from pdbx_chem_comp_atom_featureType)
-- Data items in the PDBX_CHEM_COMP_ATOM_FEATURE category provide a selected list of atom level features for the chemical component. Example 1 -
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_chem_comp_atom_feature_feature_type CASCADE;
CREATE TYPE ENUM_pdbx_chem_comp_atom_feature_feature_type AS ENUM ( 'CT', 'NT', '5PT', '3PT', 'CPA', 'CNA' );
CREATE TABLE pdbx_chem_comp_atom_feature (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- ATTRIBUTE
atom_id TEXT NOT NULL ,
-- ATTRIBUTE
comp_id TEXT NOT NULL ,
-- ATTRIBUTE
feature_type ENUM_pdbx_chem_comp_atom_feature_feature_type NOT NULL
);
--
-- (quoted from pdbx_chem_comp_atom_relatedType)
-- PDBX_CHEM_COMP_ATOM_RELATED provides atom level nomenclature mapping between two related chemical components. Example 1 - C1 C1 Carbohydrate core C2 C2 Carbohydrate core C3 C3 Carbohydrate core C4 C4 Carbohydrate core C5 C5 Carbohydrate core C6 C6 Carbohydrate core N Carbohydrate core O1 O1 Carbohydrate core O3 O3 Carbohydrate core O4 O4 Carbohydrate core O5 O5 Carbohydrate core O6 O6 Carbohydrate core S1 Carbohydrate core O1S Carbohydrate core O2S Carbohydrate core O3S Carbohydrate core S2 Carbohydrate core O4S Carbohydrate core O5S Carbohydrate core O6S Carbohydrate core H1 H1 Carbohydrate core H2 H2 Carbohydrate core H3 H3 Carbohydrate core H4 H4 Carbohydrate core H5 H5 Carbohydrate core H61 H61 Carbohydrate core H62 H62 Carbohydrate core HN Carbohydrate core HO1 HO1 Carbohydrate core HO3 HO3 Carbohydrate core HO4 HO4 Carbohydrate core HOS3 Carbohydrate core HOS6 Carbohydrate core
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_chem_comp_atom_related_related_type CASCADE;
CREATE TYPE ENUM_pdbx_chem_comp_atom_related_related_type AS ENUM ( 'Carbohydrate core', 'Precursor' );
CREATE TABLE pdbx_chem_comp_atom_related (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
atom_id TEXT ,
related_atom_id TEXT ,
related_type ENUM_pdbx_chem_comp_atom_related_related_type ,
-- ATTRIBUTE
comp_id TEXT NOT NULL ,
-- ATTRIBUTE
ordinal INTEGER NOT NULL ,
-- ATTRIBUTE
related_comp_id TEXT NOT NULL
);
--
-- (quoted from pdbx_chem_comp_auditType)
-- Data items in the PDBX_CHEM_COMP_AUDIT category records the status and tracking information for this component. Example 1 - JY RCSB CS RCSB MZ RCSB
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_chem_comp_audit_action_type CASCADE;
CREATE TYPE ENUM_pdbx_chem_comp_audit_action_type AS ENUM ( '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' );
CREATE TABLE pdbx_chem_comp_audit (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
annotator TEXT ,
details TEXT ,
processing_site TEXT ,
-- ATTRIBUTE
action_type ENUM_pdbx_chem_comp_audit_action_type NOT NULL ,
-- ATTRIBUTE
comp_id TEXT NOT NULL ,
-- ATTRIBUTE
-- map XSD date (xsd:date) to SQL DATE
date DATE NOT NULL
);
--
-- (quoted from pdbx_chem_comp_bond_editType)
-- Data items in the PDBX_CHEM_COMP_BOND_EDIT category provide bond level editing instructions to be applied to imported chemical components. Example 1 - 1
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_chem_comp_bond_edit_edit_op CASCADE;
CREATE TYPE ENUM_pdbx_chem_comp_bond_edit_edit_op AS ENUM ( 'DELETE', 'ADD', 'VALUE_ORDER', 'VALUE_DIST', 'STEREO_CONFIG', 'AROMATIC_FLAG' );
CREATE TABLE pdbx_chem_comp_bond_edit (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
edit_bond_value TEXT ,
ordinal INTEGER ,
-- ATTRIBUTE
atom_id_1 TEXT NOT NULL ,
-- ATTRIBUTE
atom_id_2 TEXT NOT NULL ,
-- ATTRIBUTE
comp_id TEXT NOT NULL ,
-- ATTRIBUTE
edit_op ENUM_pdbx_chem_comp_bond_edit_edit_op NOT NULL
);
--
-- (quoted from pdbx_chem_comp_depositor_infoType)
-- Data items in the PDBX_CHEM_COMP_DEPOSITOR_INFO category record additional details provided by depositors about deposited chemical components. Example 1 - GNC CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O SMILES C8 H15 N O6 N-acetyl-beta-D-glucosamine
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_chem_comp_depositor_info_descriptor_type CASCADE;
CREATE TYPE ENUM_pdbx_chem_comp_depositor_info_descriptor_type AS ENUM ( 'SMILES', 'InChI', 'InChIKey' );
DROP TYPE IF EXISTS ENUM_pdbx_chem_comp_depositor_info_in_dictionary_flag CASCADE;
CREATE TYPE ENUM_pdbx_chem_comp_depositor_info_in_dictionary_flag AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_pdbx_chem_comp_depositor_info_type CASCADE;
CREATE TYPE ENUM_pdbx_chem_comp_depositor_info_type AS ENUM ( 'D-peptide linking', 'L-peptide linking', 'DNA linking', 'RNA linking', 'L-RNA linking', 'L-DNA linking', 'saccharide', 'non-polymer', 'peptide linking', 'peptide-like', 'other' );
CREATE TABLE pdbx_chem_comp_depositor_info (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
alt_comp_id TEXT ,
comp_id TEXT ,
descriptor TEXT ,
descriptor_type ENUM_pdbx_chem_comp_depositor_info_descriptor_type ,
details TEXT ,
formula TEXT ,
in_dictionary_flag ENUM_pdbx_chem_comp_depositor_info_in_dictionary_flag ,
name TEXT ,
type ENUM_pdbx_chem_comp_depositor_info_type ,
upload_file_name TEXT ,
upload_file_type TEXT ,
-- ATTRIBUTE
ordinal INTEGER NOT NULL
);
--
-- (quoted from pdbx_chem_comp_descriptorType)
-- Data items in the CHEM_COMP_DESCRIPTOR category provide string descriptors of component chemical structure. Example 1 - c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_chem_comp_descriptor_type CASCADE;
CREATE TYPE ENUM_pdbx_chem_comp_descriptor_type AS ENUM ( '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' );
CREATE TABLE pdbx_chem_comp_descriptor (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
descriptor TEXT ,
ordinal INTEGER ,
-- ATTRIBUTE
comp_id TEXT NOT NULL ,
-- ATTRIBUTE
program TEXT NOT NULL ,
-- ATTRIBUTE
program_version TEXT NOT NULL ,
-- ATTRIBUTE
type ENUM_pdbx_chem_comp_descriptor_type NOT NULL
);
--
-- (quoted from pdbx_chem_comp_featureType)
-- Additional features associated with the chemical component. Example 1 -
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_chem_comp_feature_type CASCADE;
CREATE TYPE ENUM_pdbx_chem_comp_feature_type AS ENUM ( 'CARBOHYDRATE ANOMER', 'CARBOHYDRATE ISOMER', 'CARBOHYDRATE RING', 'CARBOHYDRATE PRIMARY CARBONYL GROUP' );
CREATE TABLE pdbx_chem_comp_feature (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
support TEXT ,
-- ATTRIBUTE
comp_id TEXT NOT NULL ,
-- ATTRIBUTE
source TEXT NOT NULL ,
-- ATTRIBUTE
type ENUM_pdbx_chem_comp_feature_type NOT NULL ,
-- ATTRIBUTE
value TEXT NOT NULL
);
--
-- (quoted from pdbx_chem_comp_identifierType)
-- Data items in the CHEM_COMP_IDENTIFIER category provide identifiers for chemical components. Example 1 - adenosine 5'-(tetrahydrogen triphosphate)
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_chem_comp_identifier_type CASCADE;
CREATE TYPE ENUM_pdbx_chem_comp_identifier_type AS ENUM ( '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' );
CREATE TABLE pdbx_chem_comp_identifier (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
identifier TEXT ,
ordinal INTEGER ,
-- ATTRIBUTE
comp_id TEXT NOT NULL ,
-- ATTRIBUTE
program TEXT NOT NULL ,
-- ATTRIBUTE
program_version TEXT NOT NULL ,
-- ATTRIBUTE
type ENUM_pdbx_chem_comp_identifier_type NOT NULL
);
--
-- (quoted from pdbx_chem_comp_instance_depositor_infoType)
-- Data items in the PDBX_CHEM_COMP_INSTANCE_DEPOSITOR_INFO category records depositor provided information about the chemical context of component instances. Example - W 102 Y X78 N
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_chem_comp_instance_depositor_info_author_provided_fla CASCADE;
CREATE TYPE ENUM_pdbx_chem_comp_instance_depositor_info_author_provided_fla AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_pdbx_chem_comp_instance_depositor_info_in_polymer_flag CASCADE;
CREATE TYPE ENUM_pdbx_chem_comp_instance_depositor_info_in_polymer_flag AS ENUM ( 'Y', 'N' );
CREATE TABLE pdbx_chem_comp_instance_depositor_info (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"PDB_ins_code" TEXT ,
auth_asym_id TEXT ,
auth_seq_id TEXT ,
author_provided_flag ENUM_pdbx_chem_comp_instance_depositor_info_author_provided_fla ,
comp_id TEXT ,
formula TEXT ,
in_polymer_flag ENUM_pdbx_chem_comp_instance_depositor_info_in_polymer_flag ,
label_alt_id TEXT ,
-- ATTRIBUTE
ordinal INTEGER NOT NULL
);
--
-- (quoted from pdbx_chem_comp_model_atomType)
-- Data items in the PDBX_CHEM_COMP_MODEL_ATOM category record coordinates for the chemical component model instance. Example 1 - 0 2.180 6.561 8.402 1 C 0 5.709 6.659 8.211 2 C 0 1.912 12.185 12.303 3 O 0 4.002 7.560 6.491 4 O 0 4.992 9.134 8.117 5 O 0 2.970 10.013 13.854 6 O 0 -3.392 12.249 6.995 7 F 0 4.361 5.472 12.379 8 C 0 4.277 6.182 13.595 9 C 0 -2.132 12.408 8.958 10 C 0 -1.112 12.651 6.807 11 C 0 -0.902 12.579 9.557 12 C 0 0.139 12.801 7.421 13 C 0 4.004 6.101 11.237 14 C
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_chem_comp_model_atom (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:maxInclusive="8"
-- xsd:restriction/xsd:minInclusive="-8"
charge INTEGER CHECK ( charge >= -8 AND charge <= 8 ) ,
-- omit an attribute having a fixed value: @units="angstroms"
"model_Cartn_x" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms"
"model_Cartn_y" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms"
"model_Cartn_z" DECIMAL ,
ordinal_id INTEGER ,
type_symbol TEXT ,
-- ATTRIBUTE
atom_id TEXT NOT NULL ,
-- ATTRIBUTE
model_id TEXT NOT NULL
);
--
-- (quoted from pdbx_chem_comp_model_auditType)
-- Data items in the PDBX_CHEM_COMP_MODEL_AUDIT category records the status and tracking information for this component model instance. Example 1 - JDW RCSB
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_chem_comp_model_audit_action_type CASCADE;
CREATE TYPE ENUM_pdbx_chem_comp_model_audit_action_type AS ENUM ( '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' );
CREATE TABLE pdbx_chem_comp_model_audit (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
annotator TEXT ,
details TEXT ,
processing_site TEXT ,
-- ATTRIBUTE
action_type ENUM_pdbx_chem_comp_model_audit_action_type NOT NULL ,
-- ATTRIBUTE
-- map XSD date (xsd:date) to SQL DATE
date DATE NOT NULL ,
-- ATTRIBUTE
model_id TEXT NOT NULL
);
--
-- (quoted from pdbx_chem_comp_model_bondType)
-- 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 - 1 SING 2 SING 3 SING 4 SING 5 SING 6 SING 7 SING 8 SING 9 DOUB 10 DOUB 11 DOUB 12 SING 13 SING 14 SING 15 DOUB 16 SING 17 SING 18 SING 19 SING
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_chem_comp_model_bond_value_order CASCADE;
CREATE TYPE ENUM_pdbx_chem_comp_model_bond_value_order AS ENUM ( 'SING', 'DOUB', 'TRIP', 'QUAD', 'AROM', 'POLY', 'DELO', 'PI' );
CREATE TABLE pdbx_chem_comp_model_bond (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
ordinal_id INTEGER ,
value_order ENUM_pdbx_chem_comp_model_bond_value_order ,
-- ATTRIBUTE
atom_id_1 TEXT NOT NULL ,
-- ATTRIBUTE
atom_id_2 TEXT NOT NULL ,
-- ATTRIBUTE
model_id TEXT NOT NULL
);
--
-- (quoted from pdbx_chem_comp_model_descriptorType)
-- Data items in the CHEM_COMP_MODEL_DESCRIPTOR category provide string descriptors for component model structures. Example 1 - CN(c1c2cccnc2c(c3c1CN(C3=O)Cc4ccc(cc4)F)O)S(=O)(=O)C CN(c1c2cccnc2c(c3c1CN(C3=O)Cc4ccc(cc4)F)O)S(=O)(=O)C
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_chem_comp_model_descriptor_type CASCADE;
CREATE TYPE ENUM_pdbx_chem_comp_model_descriptor_type AS ENUM ( 'SMILES_CANONICAL', 'SMILES', 'InChI', 'InChIKey' );
CREATE TABLE pdbx_chem_comp_model_descriptor (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
descriptor TEXT ,
-- ATTRIBUTE
model_id TEXT NOT NULL ,
-- ATTRIBUTE
type ENUM_pdbx_chem_comp_model_descriptor_type NOT NULL
);
--
-- (quoted from pdbx_chem_comp_model_featureType)
-- Additional features associated with the chemical component. Example 1 - 218.0 10.1016/j.bmcl.2008.01.018 6.92 Y Y
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_chem_comp_model_feature (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
feature_value TEXT ,
-- ATTRIBUTE
feature_name TEXT NOT NULL ,
-- ATTRIBUTE
model_id TEXT NOT NULL
);
--
-- (quoted from pdbx_chem_comp_model_referenceType)
-- Additional features associated with the chemical component. Example 1 -
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_chem_comp_model_reference (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- ATTRIBUTE
db_code TEXT NOT NULL ,
-- ATTRIBUTE
db_name TEXT NOT NULL ,
-- ATTRIBUTE
model_id TEXT NOT NULL
);
--
-- (quoted from pdbx_chem_comp_nonstandardType)
-- Data items in the PDBX_CHEM_COMP_NONSTANDARD category describes common nucleotide modifications and nonstandard features.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_chem_comp_nonstandard_type CASCADE;
CREATE TYPE ENUM_pdbx_chem_comp_nonstandard_type AS ENUM ( 'base modification', 'sugar modification', 'phosphate modification' );
CREATE TABLE pdbx_chem_comp_nonstandard (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- ATTRIBUTE
comp_id TEXT NOT NULL ,
-- ATTRIBUTE
type ENUM_pdbx_chem_comp_nonstandard_type NOT NULL
);
--
-- (quoted from pdbx_chem_comp_pcmType)
-- 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. Named protein modification SEP SER Any position Amino-acid side chain Phosphorylation PTM-0253 An example of the category for the Alpha-L-fucopyranose (FUC) chemical component. Carbohydrate FUC C1 SER OG Any position Amino-acid side chain Carbohydrate FUC C1 THR OG1 Any position Amino-acid side chain
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_chem_comp_pcm_category CASCADE;
CREATE TYPE ENUM_pdbx_chem_comp_pcm_category AS ENUM ( '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' );
DROP TYPE IF EXISTS ENUM_pdbx_chem_comp_pcm_polypeptide_position CASCADE;
CREATE TYPE ENUM_pdbx_chem_comp_pcm_polypeptide_position AS ENUM ( 'C-terminal', 'N-terminal', 'Any position' );
DROP TYPE IF EXISTS ENUM_pdbx_chem_comp_pcm_position CASCADE;
CREATE TYPE ENUM_pdbx_chem_comp_pcm_position AS ENUM ( 'Amino-acid side chain', 'Amino-acid backbone', 'Amino-acid side chain and backbone' );
DROP TYPE IF EXISTS ENUM_pdbx_chem_comp_pcm_type CASCADE;
CREATE TYPE ENUM_pdbx_chem_comp_pcm_type AS ENUM ( '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' );
CREATE TABLE pdbx_chem_comp_pcm (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
category ENUM_pdbx_chem_comp_pcm_category ,
comp_id TEXT ,
comp_id_linking_atom TEXT ,
first_instance_model_db_code TEXT ,
modified_residue_id TEXT ,
modified_residue_id_linking_atom TEXT ,
polypeptide_position ENUM_pdbx_chem_comp_pcm_polypeptide_position ,
position ENUM_pdbx_chem_comp_pcm_position ,
type ENUM_pdbx_chem_comp_pcm_type ,
uniprot_generic_ptm_accession TEXT ,
uniprot_specific_ptm_accession TEXT ,
-- ATTRIBUTE
pcm_id INTEGER NOT NULL
);
--
-- (quoted from pdbx_chem_comp_relatedType)
-- PDBX_CHEM_COMP_RELATED describes the relationship between two chemical components. Example 1 -
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_chem_comp_related_relationship_type CASCADE;
CREATE TYPE ENUM_pdbx_chem_comp_related_relationship_type AS ENUM ( 'Carbohydrate core', 'Precursor' );
CREATE TABLE pdbx_chem_comp_related (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
-- ATTRIBUTE
comp_id TEXT NOT NULL ,
-- ATTRIBUTE
related_comp_id TEXT NOT NULL ,
-- ATTRIBUTE
relationship_type ENUM_pdbx_chem_comp_related_relationship_type NOT NULL
);
--
-- (quoted from pdbx_chem_comp_subcomponent_entity_listType)
-- 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 - polymer CE8 saccharide
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_chem_comp_subcomponent_entity_list_class CASCADE;
CREATE TYPE ENUM_pdbx_chem_comp_subcomponent_entity_list_class AS ENUM ( 'polymer', 'non-polymer', 'macrolide', 'water' );
DROP TYPE IF EXISTS ENUM_pdbx_chem_comp_subcomponent_entity_list_type CASCADE;
CREATE TYPE ENUM_pdbx_chem_comp_subcomponent_entity_list_type AS ENUM ( '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' );
CREATE TABLE pdbx_chem_comp_subcomponent_entity_list (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
class ENUM_pdbx_chem_comp_subcomponent_entity_list_class ,
parent_comp_id TEXT ,
type ENUM_pdbx_chem_comp_subcomponent_entity_list_type ,
-- ATTRIBUTE
id INTEGER NOT NULL
);
--
-- (quoted from pdbx_chem_comp_subcomponent_struct_connType)
-- Data items in the pdbx_chem_comp_subcomponent_struct_conn list the chemical interactions among the subcomponents in the chemical component. Example 1 - O4 C1 BGC BGC 1 1 1 2 covale O4 C1 BGC BGC 1 1 2 3 covale O4 C1 BGC BGC 1 1 3 4 covale O4 C1 BGC BGC 1 1 4 5 covale O4 C1 BGC BGC 1 1 5 6 covale O4 C1 BGC BGC 1 1 6 7 covale O4 C1 BGC BGC 1 1 7 8 covale
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_chem_comp_subcomponent_struct_conn_type CASCADE;
CREATE TYPE ENUM_pdbx_chem_comp_subcomponent_struct_conn_type AS ENUM ( 'covale', 'disulf', 'hydrog', 'metalc', 'mismat', 'saltbr', 'covale_base', 'covale_sugar', 'covale_phosphate' );
CREATE TABLE pdbx_chem_comp_subcomponent_struct_conn (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
atom_id_1 TEXT ,
atom_id_2 TEXT ,
comp_id_1 TEXT ,
comp_id_2 TEXT ,
entity_id_1 INTEGER ,
entity_id_2 INTEGER ,
seq_id_1 INTEGER ,
seq_id_2 INTEGER ,
type ENUM_pdbx_chem_comp_subcomponent_struct_conn_type ,
-- ATTRIBUTE
id INTEGER NOT NULL
);
--
-- (quoted from pdbx_chem_comp_synonymsType)
-- PDBX_CHEM_COMP_SYNONYMS holds chemical name and synonym correspondences. Example 1 - Fortovase DRUGBANK SAQUINAVIR DRUGBANK RO 31-8959
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_chem_comp_synonyms_provenance CASCADE;
CREATE TYPE ENUM_pdbx_chem_comp_synonyms_provenance AS ENUM ( 'AUTHOR', 'DRUGBANK', 'CHEBI', 'CHEMBL', 'PDB', 'PUBCHEM' );
CREATE TABLE pdbx_chem_comp_synonyms (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
name TEXT ,
provenance ENUM_pdbx_chem_comp_synonyms_provenance ,
type TEXT ,
-- ATTRIBUTE
comp_id TEXT NOT NULL ,
-- ATTRIBUTE
ordinal INTEGER NOT NULL
);
--
-- (quoted from pdbx_chem_comp_upload_depositor_infoType)
-- 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 - GNC GNC.gif GIF
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_chem_comp_upload_depositor_info_upload_file_type CASCADE;
CREATE TYPE ENUM_pdbx_chem_comp_upload_depositor_info_upload_file_type AS ENUM ( 'GIF', 'JPEG', 'PNG', 'SVG', 'TIFF', 'other' );
CREATE TABLE pdbx_chem_comp_upload_depositor_info (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
comp_id TEXT ,
upload_file_name TEXT ,
upload_file_type ENUM_pdbx_chem_comp_upload_depositor_info_upload_file_type ,
-- ATTRIBUTE
ordinal INTEGER NOT NULL
);
--
-- (quoted from pdbx_columninfoType)
-- 1 1 1 id code id1, id2 1 1
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_columninfo (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"WWW_Report_Criteria" INTEGER ,
"WWW_Selection_Criteria" INTEGER ,
column_serial_no INTEGER ,
description TEXT ,
example TEXT ,
table_serial_no INTEGER ,
type INTEGER ,
-- ATTRIBUTE
columnname TEXT NOT NULL ,
-- ATTRIBUTE
tablename TEXT NOT NULL
);
--
-- (quoted from pdbx_connectType)
-- Local data items describing ligand and monomer chemical features.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_connect (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
class_1 TEXT ,
class_2 TEXT ,
-- map XSD date (xsd:date) to SQL DATE
date DATE ,
formal_charge INTEGER ,
formul TEXT ,
hetgroup_chemical_name TEXT ,
hetgroup_name TEXT ,
-- map XSD date (xsd:date) to SQL DATE
modified_date DATE ,
parent_residue TEXT ,
status TEXT ,
type TEXT ,
-- ATTRIBUTE
res_name TEXT NOT NULL
);
--
-- (quoted from pdbx_connect_atomType)
-- Local data items describing ligand and monomer atom names and connectivity.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_connect_atom (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
align_pos INTEGER ,
bond_type TEXT ,
charge INTEGER ,
type_symbol TEXT ,
-- ATTRIBUTE
atom_name TEXT NOT NULL ,
-- ATTRIBUTE
connect_to TEXT NOT NULL ,
-- ATTRIBUTE
res_name TEXT NOT NULL
);
--
-- (quoted from pdbx_connect_modificationType)
-- Local data items describing ligand and monomer modifications.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_connect_modification (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
modification TEXT ,
-- ATTRIBUTE
res_name TEXT NOT NULL
);
--
-- (quoted from pdbx_connect_typeType)
-- Local data items describing ligand and monomer type information.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_connect_type (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
modified TEXT ,
"ndbTokenType" TEXT ,
-- ATTRIBUTE
res_name TEXT NOT NULL
);
--
-- (quoted from pdbx_construct_featureType)
-- 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 pKK84-1 ClaI 5260bp 5247..5247 ptac11 TaqI-TaqI 192bp, -35 trp promoter -> pEA300 5452bp 111000111 pKK84-1 1..5246 5246bp ClaI = AT^CGAT TaqI = T^CGA cgact... 111000111 ptac11 190bp ...cat TaqI = T^CGA ClaI = AT^CGAT 5436 111000111 5247 pKK84-1 5247..5260 14bp 5450 111000111 5437 SIT unique EcoRI-ClaI-HindIII-BamHI-PvuII 111000111 misc_binding ORI E. coli pMB1 (ColE1 and pBR322) 111000111 rep_origin PRO E. coli trp 111000111 promoter ANT E. coli beta-lactamase gene (bla) ampicillin resistance gene (apr/amp) 111000111 CDS
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_construct_feature (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
-- xsd:restriction/xsd:minInclusive="1"
end_seq INTEGER CHECK ( end_seq >= 1 ) ,
entry_id TEXT ,
-- xsd:restriction/xsd:minInclusive="1"
start_seq INTEGER CHECK ( start_seq >= 1 ) ,
type TEXT ,
-- ATTRIBUTE
construct_id TEXT NOT NULL ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from pdbx_contact_authorType)
-- 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 - Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway UNITED STATES paula_fitzgerald@merck.com 908 594 6645 Paula Fitzgerald M.D. Dr. commercial 908 594 5510 07065 principal investigator/group leader New Jersey
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_contact_author_continent CASCADE;
CREATE TYPE ENUM_pdbx_contact_author_continent AS ENUM ( 'AFRICA', 'ANTARTICA', 'ASIA', 'AUSTRALIA', 'EUROPE', 'NORTH AMERICA', 'SOUTH AMERICA' );
DROP TYPE IF EXISTS ENUM_pdbx_contact_author_name_salutation CASCADE;
CREATE TYPE ENUM_pdbx_contact_author_name_salutation AS ENUM ( 'Dr.', 'Prof.', 'Mr.', 'Ms.', 'Mrs.' );
DROP TYPE IF EXISTS ENUM_pdbx_contact_author_organization_type CASCADE;
CREATE TYPE ENUM_pdbx_contact_author_organization_type AS ENUM ( 'academic', 'commercial', 'government', 'other' );
DROP TYPE IF EXISTS ENUM_pdbx_contact_author_role CASCADE;
CREATE TYPE ENUM_pdbx_contact_author_role AS ENUM ( 'principal investigator/group leader', 'responsible scientist', 'investigator' );
DROP TYPE IF EXISTS ENUM_pdbx_contact_author_id CASCADE;
CREATE TYPE ENUM_pdbx_contact_author_id AS ENUM ( '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' );
CREATE TABLE pdbx_contact_author (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
address_1 TEXT ,
address_2 TEXT ,
address_3 TEXT ,
city TEXT ,
continent ENUM_pdbx_contact_author_continent ,
country TEXT ,
email TEXT ,
fax TEXT ,
"identifier_ORCID" TEXT ,
legacy_address TEXT ,
name_first TEXT ,
name_last TEXT ,
name_mi TEXT ,
name_salutation ENUM_pdbx_contact_author_name_salutation ,
organization_type ENUM_pdbx_contact_author_organization_type ,
phone TEXT ,
postal_code TEXT ,
role ENUM_pdbx_contact_author_role ,
state_province TEXT ,
-- ATTRIBUTE
id ENUM_pdbx_contact_author_id NOT NULL
);
--
-- (quoted from pdbx_coordType)
-- Gives information about what kind of coordinates are available.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_coord_chain_atoms_Y_P CASCADE;
CREATE TYPE ENUM_pdbx_coord_chain_atoms_Y_P AS ENUM ( 'Y', 'P', 'NA' );
DROP TYPE IF EXISTS ENUM_pdbx_coord_hydrogen_atoms_Y_N CASCADE;
CREATE TYPE ENUM_pdbx_coord_hydrogen_atoms_Y_N AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_pdbx_coord_solvent_atoms_Y_N CASCADE;
CREATE TYPE ENUM_pdbx_coord_solvent_atoms_Y_N AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_pdbx_coord_structure_factors_Y_N CASCADE;
CREATE TYPE ENUM_pdbx_coord_structure_factors_Y_N AS ENUM ( 'Y', 'P', 'N', 'H' );
CREATE TABLE pdbx_coord (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"chain_atoms_Y_P" ENUM_pdbx_coord_chain_atoms_Y_P ,
"hydrogen_atoms_Y_N" ENUM_pdbx_coord_hydrogen_atoms_Y_N ,
"solvent_atoms_Y_N" ENUM_pdbx_coord_solvent_atoms_Y_N ,
"structure_factors_Y_N" ENUM_pdbx_coord_structure_factors_Y_N ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from pdbx_coordinate_modelType)
-- The details of the composition of the coordinate model. Example 1 - CA ATOMS ONLY CA ATOMS ONLY P ATOMS ONLY P ATOMS ONLY
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_coordinate_model_type CASCADE;
CREATE TYPE ENUM_pdbx_coordinate_model_type AS ENUM ( 'CA ATOMS ONLY', 'P ATOMS ONLY' );
CREATE TABLE pdbx_coordinate_model (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
type ENUM_pdbx_coordinate_model_type ,
-- ATTRIBUTE
asym_id TEXT NOT NULL
);
--
-- (quoted from pdbx_crystal_alignmentType)
-- Data in the PDBX_CRYSTAL_ALIGNMENT are produced by log files from programs during indexing
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_crystal_alignment (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- omit an attribute having a fixed value: @units="degrees"
crossfire_x DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
crossfire_x_esd DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
crossfire_xy DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
crossfire_xy_esd DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
crossfire_y DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
crossfire_y_esd DECIMAL ,
crystal_to_detector_distance DECIMAL ,
crystal_to_detector_distance_esd DECIMAL ,
crysx_spindle DECIMAL ,
crysx_spindle_esd DECIMAL ,
crysy_vertical DECIMAL ,
crysy_vertical_esd DECIMAL ,
crysz_beam DECIMAL ,
crysz_beam_esd DECIMAL ,
oscillation_end DECIMAL ,
oscillation_range DECIMAL ,
oscillation_start DECIMAL ,
-- xsd:restriction/xsd:minInclusive="0"
overall_beam_divergence DECIMAL CHECK ( overall_beam_divergence >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
overall_beam_divergence_esd DECIMAL CHECK ( overall_beam_divergence_esd >= 0 ) ,
xbeam DECIMAL ,
xbeam_esd DECIMAL ,
ybeam DECIMAL ,
ybeam_esd DECIMAL ,
-- ATTRIBUTE
crystal_id TEXT NOT NULL
);
--
-- (quoted from pdbx_data_processing_cellType)
-- Crystallographic cell specifications used in data processing.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_data_processing_cell (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
a DECIMAL CHECK ( a >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
a_tolerance DECIMAL CHECK ( a_tolerance >= 0.0 ) ,
-- omit an attribute having a fixed value: @units="degrees"
alpha DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
alpha_tolerance DECIMAL ,
-- xsd:restriction/xsd:minInclusive="0.0"
b DECIMAL CHECK ( b >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
b_tolerance DECIMAL CHECK ( b_tolerance >= 0.0 ) ,
-- omit an attribute having a fixed value: @units="degrees"
beta DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
beta_tolerance DECIMAL ,
-- xsd:restriction/xsd:minInclusive="0.0"
c DECIMAL CHECK ( c >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
c_tolerance DECIMAL CHECK ( c_tolerance >= 0.0 ) ,
-- omit an attribute having a fixed value: @units="degrees"
gamma DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
gamma_tolerance DECIMAL ,
-- xsd:restriction/xsd:minInclusive="0.0"
mosaicity DECIMAL CHECK ( mosaicity >= 0.0 ) ,
resolution_range TEXT ,
space_group TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
volume DECIMAL CHECK ( volume >= 0.0 ) ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from pdbx_data_processing_detectorType)
-- Details of the detector used at data collection site.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_data_processing_detector (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
beam_position_x DECIMAL ,
beam_position_y DECIMAL ,
cassette_rot_x DECIMAL ,
cassette_rot_y DECIMAL ,
cassette_rot_z DECIMAL ,
crossfire_x DECIMAL ,
crossfire_xy DECIMAL ,
crossfire_y DECIMAL ,
crystal_data_id TEXT ,
date TEXT ,
experimentor TEXT ,
name TEXT ,
polarization DECIMAL ,
processing_files TEXT ,
processing_path TEXT ,
scale_y DECIMAL ,
skew DECIMAL ,
wavelength DECIMAL ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from pdbx_data_processing_reflnsType)
-- Details of reflections used in data processing.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_data_processing_reflns (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"R_factor_all_linear" DECIMAL ,
number_all INTEGER ,
number_marked_reject INTEGER ,
percent_marked_reject DECIMAL ,
percent_rejected DECIMAL ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from pdbx_data_processing_statusType)
-- Data items in the PDBX_DATA_PROCESSING_STATUS category record data processing instructions for workflow processing tasks. Example 1 -
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_data_processing_status (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- ATTRIBUTE
status TEXT NOT NULL ,
-- ATTRIBUTE
task_name TEXT NOT NULL
);
--
-- (quoted from pdbx_data_usageType)
-- The PDBX_DATA_USAGE category provides information on licensing an disclaimers of the file it is in Example 1 Data in this file are subject to CC0 creative commons license CC0 license https://creativecommons.org/share-your-work/public-domain/cc0 You have the right to use this file provided that the license remains intact disclaimer
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_data_usage_type CASCADE;
CREATE TYPE ENUM_pdbx_data_usage_type AS ENUM ( 'license', 'disclaimer' );
CREATE TABLE pdbx_data_usage (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
name TEXT ,
type ENUM_pdbx_data_usage_type ,
url TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from pdbx_database_PDB_masterType)
-- The PDBX_DATABASE_PDB_MASTER category provides placeholders for the count of various PDB record types.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE "pdbx_database_PDB_master" (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
num_conect INTEGER ,
num_coord INTEGER ,
num_ftnote INTEGER ,
num_helix INTEGER ,
num_het INTEGER ,
num_remark INTEGER ,
num_seqres INTEGER ,
num_sheet INTEGER ,
num_site INTEGER ,
num_ter INTEGER ,
num_trans INTEGER ,
num_turn INTEGER ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from pdbx_database_PDB_obs_sprType)
-- The PDBX_DATABASE_PDB_OBS_SPR category provides placeholders for information on obsolete/superseded PDB entries
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_database_PDB_obs_spr_id CASCADE;
CREATE TYPE ENUM_pdbx_database_PDB_obs_spr_id AS ENUM ( 'OBSLTE', 'SPRSDE' );
CREATE TABLE "pdbx_database_PDB_obs_spr" (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
date TEXT ,
details TEXT ,
id ENUM_pdbx_database_PDB_obs_spr_id ,
-- ATTRIBUTE
pdb_id TEXT NOT NULL ,
-- ATTRIBUTE
replace_pdb_id TEXT NOT NULL
);
--
-- (quoted from pdbx_database_doiType)
-- Data items in the PDBX_DATABASE_DOI category record the DOI of this entry. Example 1 - pdbx_database_doi 10.2210/pdb6YOX/pdb
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_database_doi_db_name CASCADE;
CREATE TYPE ENUM_pdbx_database_doi_db_name AS ENUM ( 'EMDB', 'PDB', 'BMRB' );
CREATE TABLE pdbx_database_doi (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"db_DOI" TEXT ,
-- ATTRIBUTE
db_name ENUM_pdbx_database_doi_db_name NOT NULL
);
--
-- (quoted from pdbx_database_messageType)
-- The PDBX_DATABASE_MESSAGE category provides information about correspondance related to a structure deposition.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_database_message_content_type CASCADE;
CREATE TYPE ENUM_pdbx_database_message_content_type AS ENUM ( 'DEPOSIT', 'REMINDER', 'QUERY', 'OTHER' );
DROP TYPE IF EXISTS ENUM_pdbx_database_message_message_type CASCADE;
CREATE TYPE ENUM_pdbx_database_message_message_type AS ENUM ( 'FAX', 'EMAIL', 'MAIL', 'PHONE' );
CREATE TABLE pdbx_database_message (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
content_type ENUM_pdbx_database_message_content_type ,
date TEXT ,
message TEXT ,
message_type ENUM_pdbx_database_message_message_type ,
receiver TEXT ,
receiver_address_email TEXT ,
receiver_address_fax TEXT ,
receiver_address_mail TEXT ,
receiver_address_phone TEXT ,
sender TEXT ,
sender_address_email TEXT ,
sender_address_fax TEXT ,
sender_address_mail TEXT ,
sender_address_phone TEXT ,
-- ATTRIBUTE
entry_id TEXT NOT NULL ,
-- ATTRIBUTE
message_id TEXT NOT NULL
);
--
-- (quoted from pdbx_database_pdb_omitType)
-- Data items in the PDBX_DATABASE_PDB_OMIT category record list PDB record names that should be omitted in the PDB format file.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_database_pdb_omit (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- ATTRIBUTE
entry_id TEXT NOT NULL ,
-- ATTRIBUTE
record_name TEXT NOT NULL
);
--
-- (quoted from pdbx_database_procType)
-- Internal records to track the data processing cycle. 1998-02-27 1998-02-27
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_database_proc (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
date_begin_cycle TEXT ,
date_end_cycle TEXT ,
details TEXT ,
-- ATTRIBUTE
cycle_id TEXT NOT NULL ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from pdbx_database_relatedType)
-- Data items in PDBX_DATABASE_RELATED contain references to entries that are related to the this entry.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_database_related_content_type CASCADE;
CREATE TYPE ENUM_pdbx_database_related_content_type AS ENUM ( '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' );
DROP TYPE IF EXISTS ENUM_pdbx_database_related_db_name CASCADE;
CREATE TYPE ENUM_pdbx_database_related_db_name AS ENUM ( 'BIOISIS', 'BMCD', 'BMRB', 'EMDB', 'NDB', 'PDB', 'PDB-Dev', 'SASBDB', 'TargetDB', 'TargetTrack' );
CREATE TABLE pdbx_database_related (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
-- ATTRIBUTE
content_type ENUM_pdbx_database_related_content_type NOT NULL ,
-- ATTRIBUTE
db_id TEXT NOT NULL ,
-- ATTRIBUTE
db_name ENUM_pdbx_database_related_db_name NOT NULL
);
--
-- (quoted from pdbx_database_remarkType)
-- 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 THE NON-CRYSTALLOGRAPHIC RELATIONSHIP BETWEEN THE THREE DOUBLE HELICES IN THE ASYMMETRIC UNIT IS DESCRIBED IN THE MTRIX1-3 RECORDS.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_database_remark (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
text TEXT ,
-- ATTRIBUTE
id INTEGER NOT NULL
);
--
-- (quoted from pdbx_database_statusType)
-- These are internal RCSB records to keep track of data processing and status of the entry. RCSB RCSB REL
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_database_status_SG_entry CASCADE;
CREATE TYPE ENUM_pdbx_database_status_SG_entry AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_pdbx_database_status_author_approval_type CASCADE;
CREATE TYPE ENUM_pdbx_database_status_author_approval_type AS ENUM ( 'implicit', 'explicit' );
DROP TYPE IF EXISTS ENUM_pdbx_database_status_author_release_status_code CASCADE;
CREATE TYPE ENUM_pdbx_database_status_author_release_status_code AS ENUM ( 'REL', 'HOLD', 'HPUB', 'REFI', 'OBS', 'WDRN' );
DROP TYPE IF EXISTS ENUM_pdbx_database_status_dep_release_code_coordinates CASCADE;
CREATE TYPE ENUM_pdbx_database_status_dep_release_code_coordinates AS ENUM ( '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' );
DROP TYPE IF EXISTS ENUM_pdbx_database_status_dep_release_code_nmr_constraints CASCADE;
CREATE TYPE ENUM_pdbx_database_status_dep_release_code_nmr_constraints AS ENUM ( 'RELEASE NOW', 'HOLD FOR PUBLICATION', 'HOLD FOR 4 WEEKS', 'HOLD FOR 6 WEEKS', 'HOLD FOR 6 MONTHS', 'HOLD FOR 1 YEAR' );
DROP TYPE IF EXISTS ENUM_pdbx_database_status_dep_release_code_nmr_data CASCADE;
CREATE TYPE ENUM_pdbx_database_status_dep_release_code_nmr_data AS ENUM ( 'RELEASE NOW', 'HOLD FOR PUBLICATION', 'HOLD FOR 6 MONTHS', 'HOLD FOR 1 YEAR' );
DROP TYPE IF EXISTS ENUM_pdbx_database_status_dep_release_code_sequence CASCADE;
CREATE TYPE ENUM_pdbx_database_status_dep_release_code_sequence AS ENUM ( 'RELEASE NOW', 'HOLD FOR RELEASE' );
DROP TYPE IF EXISTS ENUM_pdbx_database_status_dep_release_code_struct_fact CASCADE;
CREATE TYPE ENUM_pdbx_database_status_dep_release_code_struct_fact AS ENUM ( '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' );
DROP TYPE IF EXISTS ENUM_pdbx_database_status_deposit_site CASCADE;
CREATE TYPE ENUM_pdbx_database_status_deposit_site AS ENUM ( 'NDB', 'RCSB', 'PDBE', 'PDBJ', 'BMRB', 'BNL', 'PDBC' );
DROP TYPE IF EXISTS ENUM_pdbx_database_status_hold_for_publication CASCADE;
CREATE TYPE ENUM_pdbx_database_status_hold_for_publication AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_pdbx_database_status_methods_development_category CASCADE;
CREATE TYPE ENUM_pdbx_database_status_methods_development_category AS ENUM ( 'CAPRI', 'CASP', 'CASD-NMR', 'FoldIt', 'GPCR Dock', 'D3R', 'RNA-Puzzles' );
DROP TYPE IF EXISTS ENUM_pdbx_database_status_pdb_format_compatible CASCADE;
CREATE TYPE ENUM_pdbx_database_status_pdb_format_compatible AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_pdbx_database_status_post_rel_recvd_coord CASCADE;
CREATE TYPE ENUM_pdbx_database_status_post_rel_recvd_coord AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_pdbx_database_status_post_rel_status CASCADE;
CREATE TYPE ENUM_pdbx_database_status_post_rel_status AS ENUM ( 'PROC', 'WAIT', 'HOLD', 'HPUB', 'OBS', 'WDRN', 'AUTH', 'REPL', 'AUCO' );
DROP TYPE IF EXISTS ENUM_pdbx_database_status_process_site CASCADE;
CREATE TYPE ENUM_pdbx_database_status_process_site AS ENUM ( 'NDB', 'RCSB', 'PDBE', 'PDBJ', 'BNL', 'PDBC' );
DROP TYPE IF EXISTS ENUM_pdbx_database_status_recvd_author_approval CASCADE;
CREATE TYPE ENUM_pdbx_database_status_recvd_author_approval AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_pdbx_database_status_recvd_chemical_shifts CASCADE;
CREATE TYPE ENUM_pdbx_database_status_recvd_chemical_shifts AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_pdbx_database_status_recvd_coordinates CASCADE;
CREATE TYPE ENUM_pdbx_database_status_recvd_coordinates AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_pdbx_database_status_recvd_deposit_form CASCADE;
CREATE TYPE ENUM_pdbx_database_status_recvd_deposit_form AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_pdbx_database_status_recvd_internal_approval CASCADE;
CREATE TYPE ENUM_pdbx_database_status_recvd_internal_approval AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_pdbx_database_status_recvd_manuscript CASCADE;
CREATE TYPE ENUM_pdbx_database_status_recvd_manuscript AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_pdbx_database_status_recvd_nmr_constraints CASCADE;
CREATE TYPE ENUM_pdbx_database_status_recvd_nmr_constraints AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_pdbx_database_status_recvd_nmr_data CASCADE;
CREATE TYPE ENUM_pdbx_database_status_recvd_nmr_data AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_pdbx_database_status_recvd_struct_fact CASCADE;
CREATE TYPE ENUM_pdbx_database_status_recvd_struct_fact AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_pdbx_database_status_skip_PDB_REMARK_500 CASCADE;
CREATE TYPE ENUM_pdbx_database_status_skip_PDB_REMARK_500 AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_pdbx_database_status_status_code CASCADE;
CREATE TYPE ENUM_pdbx_database_status_status_code AS ENUM ( 'PROC', 'WAIT', 'REL', 'HOLD', 'HPUB', 'REFI', 'OBS', 'WDRN', 'AUTH', 'POLC', 'REPL', 'AUCO', 'TRSF', 'RMVD', 'DEL', 'REV', 'UPD', 'BIB' );
DROP TYPE IF EXISTS ENUM_pdbx_database_status_status_code_cs CASCADE;
CREATE TYPE ENUM_pdbx_database_status_status_code_cs AS ENUM ( 'PROC', 'WAIT', 'AUTH', 'POLC', 'REPL', 'AUCO', 'REL', 'HOLD', 'HPUB', 'OBS', 'RMVD', 'WDRN' );
DROP TYPE IF EXISTS ENUM_pdbx_database_status_status_code_mr CASCADE;
CREATE TYPE ENUM_pdbx_database_status_status_code_mr AS ENUM ( 'PROC', 'WAIT', 'REL', 'HOLD', 'HPUB', 'OBS', 'WDRN', 'AUTH', 'POLC', 'REPL', 'AUCO', 'RMVD' );
DROP TYPE IF EXISTS ENUM_pdbx_database_status_status_code_nmr_data CASCADE;
CREATE TYPE ENUM_pdbx_database_status_status_code_nmr_data AS ENUM ( 'PROC', 'WAIT', 'AUTH', 'AUCO', 'POLC', 'REPL', 'REL', 'HOLD', 'HPUB', 'OBS', 'RMVD', 'WDRN' );
DROP TYPE IF EXISTS ENUM_pdbx_database_status_status_code_sf CASCADE;
CREATE TYPE ENUM_pdbx_database_status_status_code_sf AS ENUM ( 'PROC', 'WAIT', 'REL', 'HOLD', 'HPUB', 'OBS', 'WDRN', 'AUTH', 'POLC', 'REPL', 'RMVD' );
DROP TYPE IF EXISTS ENUM_pdbx_database_status_status_coordinates_in_NDB CASCADE;
CREATE TYPE ENUM_pdbx_database_status_status_coordinates_in_NDB AS ENUM ( 'Y', 'P', 'N' );
DROP TYPE IF EXISTS ENUM_pdbx_database_status_title_suppression CASCADE;
CREATE TYPE ENUM_pdbx_database_status_title_suppression AS ENUM ( 'Y', 'N' );
CREATE TABLE pdbx_database_status (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"SG_entry" ENUM_pdbx_database_status_SG_entry ,
-- map XSD date (xsd:date) to SQL DATE
auth_req_rel_date DATE ,
author_approval_type ENUM_pdbx_database_status_author_approval_type ,
author_release_status_code ENUM_pdbx_database_status_author_release_status_code ,
-- map XSD date (xsd:date) to SQL DATE
date_accepted_terms_and_conditions DATE ,
date_author_approval TEXT ,
date_author_release_request TEXT ,
date_begin_deposition TEXT ,
date_begin_processing TEXT ,
date_begin_release_preparation TEXT ,
date_chemical_shifts TEXT ,
date_coordinates TEXT ,
date_deposition_form TEXT ,
date_end_processing TEXT ,
date_hold_chemical_shifts TEXT ,
date_hold_coordinates TEXT ,
date_hold_nmr_constraints TEXT ,
date_hold_nmr_data TEXT ,
date_hold_struct_fact TEXT ,
date_manuscript TEXT ,
date_nmr_constraints TEXT ,
date_nmr_data TEXT ,
-- map XSD date (xsd:date) to SQL DATE
"date_of_NDB_release" DATE ,
"date_of_PDB_release" TEXT ,
-- map XSD date (xsd:date) to SQL DATE
date_of_cs_release DATE ,
-- map XSD date (xsd:date) to SQL DATE
date_of_mr_release DATE ,
-- map XSD date (xsd:date) to SQL DATE
date_of_nmr_data_release DATE ,
-- map XSD date (xsd:date) to SQL DATE
date_of_sf_release DATE ,
-- map XSD date (xsd:date) to SQL DATE
"date_released_to_PDB" DATE ,
-- map XSD date (xsd:date) to SQL DATE
date_revised DATE ,
date_struct_fact TEXT ,
date_submitted TEXT ,
dep_release_code_chemical_shifts TEXT ,
dep_release_code_coordinates ENUM_pdbx_database_status_dep_release_code_coordinates ,
dep_release_code_nmr_constraints ENUM_pdbx_database_status_dep_release_code_nmr_constraints ,
dep_release_code_nmr_data ENUM_pdbx_database_status_dep_release_code_nmr_data ,
dep_release_code_sequence ENUM_pdbx_database_status_dep_release_code_sequence ,
dep_release_code_struct_fact ENUM_pdbx_database_status_dep_release_code_struct_fact ,
deposit_site ENUM_pdbx_database_status_deposit_site ,
hold_for_publication ENUM_pdbx_database_status_hold_for_publication ,
methods_development_category ENUM_pdbx_database_status_methods_development_category ,
name_depositor TEXT ,
ndb_tid TEXT ,
pdb_date_of_author_approval TEXT ,
pdb_format_compatible ENUM_pdbx_database_status_pdb_format_compatible ,
pdbx_annotator TEXT ,
post_rel_recvd_coord ENUM_pdbx_database_status_post_rel_recvd_coord ,
-- map XSD date (xsd:date) to SQL DATE
post_rel_recvd_coord_date DATE ,
post_rel_status ENUM_pdbx_database_status_post_rel_status ,
process_site ENUM_pdbx_database_status_process_site ,
rcsb_annotator TEXT ,
recvd_author_approval ENUM_pdbx_database_status_recvd_author_approval ,
recvd_chemical_shifts ENUM_pdbx_database_status_recvd_chemical_shifts ,
recvd_coordinates ENUM_pdbx_database_status_recvd_coordinates ,
recvd_deposit_form ENUM_pdbx_database_status_recvd_deposit_form ,
-- map XSD date (xsd:date) to SQL DATE
recvd_initial_deposition_date DATE ,
recvd_internal_approval ENUM_pdbx_database_status_recvd_internal_approval ,
recvd_manuscript ENUM_pdbx_database_status_recvd_manuscript ,
recvd_nmr_constraints ENUM_pdbx_database_status_recvd_nmr_constraints ,
recvd_nmr_data ENUM_pdbx_database_status_recvd_nmr_data ,
recvd_struct_fact ENUM_pdbx_database_status_recvd_struct_fact ,
replaced_entry_id TEXT ,
revision_description TEXT ,
revision_id TEXT ,
"skip_PDB_REMARK" TEXT ,
"skip_PDB_REMARK_500" ENUM_pdbx_database_status_skip_PDB_REMARK_500 ,
status_code ENUM_pdbx_database_status_status_code ,
status_code_cs ENUM_pdbx_database_status_status_code_cs ,
status_code_mr ENUM_pdbx_database_status_status_code_mr ,
status_code_nmr_data ENUM_pdbx_database_status_status_code_nmr_data ,
status_code_sf ENUM_pdbx_database_status_status_code_sf ,
"status_coordinates_in_NDB" ENUM_pdbx_database_status_status_coordinates_in_NDB ,
title_suppression ENUM_pdbx_database_status_title_suppression ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from pdbx_database_status_historyType)
-- The pdbx_database_status_history category records the time evolution of entry processing status. 2014-01-01 2014-01-01 PROC
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_database_status_history_status_code CASCADE;
CREATE TYPE ENUM_pdbx_database_status_history_status_code AS ENUM ( 'PROC', 'WAIT', 'REL', 'HOLD', 'HPUB', 'AUTH', 'POLC', 'REPL', 'AUCO' );
CREATE TABLE pdbx_database_status_history (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
date_begin TEXT ,
date_end TEXT ,
details TEXT ,
status_code ENUM_pdbx_database_status_history_status_code ,
-- ATTRIBUTE
entry_id TEXT NOT NULL ,
-- ATTRIBUTE
ordinal TEXT NOT NULL
);
--
-- (quoted from pdbx_dbrefType)
-- 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 BDLB58 1 12 BDLB58 BDLB58 13 24 BDLB58
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_dbref (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
begin_ins_code TEXT ,
database_accession TEXT ,
database_begin_ins_code TEXT ,
database_begin_res_number TEXT ,
database_end_ins_code TEXT ,
database_end_res_number TEXT ,
database_id_code TEXT ,
end_ins_code TEXT ,
-- ATTRIBUTE
begin_res_number TEXT NOT NULL ,
-- ATTRIBUTE
chain_id TEXT NOT NULL ,
-- ATTRIBUTE
database_name TEXT NOT NULL ,
-- ATTRIBUTE
end_res_number TEXT NOT NULL ,
-- ATTRIBUTE
pdb_id_code TEXT NOT NULL
);
--
-- (quoted from pdbx_dcc_densityType)
-- Data items in the category record various overall metrics calculated by DCC and various wrapped programs (such as Xtriage, pointless, REFMAC ...).
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_dcc_density (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"B_solvent" DECIMAL ,
"B_wilson" DECIMAL ,
"B_wilson_scale" DECIMAL ,
"Biso_max" DECIMAL ,
"Biso_mean" DECIMAL ,
"Biso_min" DECIMAL ,
"Bmean-Bwilson" DECIMAL ,
"Cruickshank_dpi_xyz" DECIMAL ,
"DCC_version" TEXT ,
"I_over_sigI_diff" DECIMAL ,
"I_over_sigI_mean" DECIMAL ,
"I_over_sigI_resh" DECIMAL ,
"K_solvent" DECIMAL ,
"Matthew_coeff" DECIMAL ,
"Padilla-Yeates_L2_mean" DECIMAL ,
"Padilla-Yeates_L2_mean_pointless" DECIMAL ,
"Padilla-Yeates_L_mean" DECIMAL ,
"R_value_R_free" DECIMAL ,
"R_value_R_work" DECIMAL ,
"Rfree-Rwork" DECIMAL ,
"TLS_refinement_reported" TEXT ,
"Z-score" DECIMAL ,
"Z_score_L_test" DECIMAL ,
anisotropy DECIMAL ,
correlation_overall DECIMAL ,
"dpi_free_R" DECIMAL ,
error TEXT ,
fom DECIMAL ,
free_set_count INTEGER ,
ice_ring TEXT ,
"iso_B_value_type" TEXT ,
ls_d_res_high DECIMAL ,
ls_d_res_high_sf DECIMAL ,
ls_d_res_low_sf DECIMAL ,
"mFo-DFc-3sigma_negative" INTEGER ,
"mFo-DFc-3sigma_positive" INTEGER ,
"mFo-DFc-6sigma_negative" INTEGER ,
"mFo-DFc-6sigma_positive" INTEGER ,
"mean_E2_1_abs" DECIMAL ,
"mean_F_square_over_mean_F2" DECIMAL ,
"mean_I2_over_mean_I_square" DECIMAL ,
mtrix_number INTEGER ,
ncs_group_number INTEGER ,
occupancy_max DECIMAL ,
occupancy_mean DECIMAL ,
occupancy_min DECIMAL ,
"partial_B_value_correction_attempted" TEXT ,
"partial_B_value_correction_success" TEXT ,
pdbtype TEXT ,
prob_peak_value DECIMAL ,
"real_space_R_overall" DECIMAL ,
reflection_status_archived TEXT ,
reflection_status_used TEXT ,
reflns_twin TEXT ,
solvent_content DECIMAL ,
"space_group_name_H-M" TEXT ,
space_group_pointless TEXT ,
tls_group_number INTEGER ,
translational_pseudo_symmetry TEXT ,
"twin_Rfactor" DECIMAL ,
twin_by_xtriage TEXT ,
twin_fraction TEXT ,
twin_fraction_xtriage DECIMAL ,
twin_operator TEXT ,
twin_operator_xtriage TEXT ,
twin_type TEXT ,
unit_cell TEXT ,
wavelength DECIMAL ,
working_set_count INTEGER ,
-- ATTRIBUTE
pdbid TEXT NOT NULL
);
--
-- (quoted from pdbx_dcc_density_corrType)
-- Data items in the category record calculated metrics from various programs (such as phenix, refmac, cns, sfcheck).
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_dcc_density_corr (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
correlation DECIMAL ,
"correlation_coeff_Fo_to_Fc" DECIMAL ,
details TEXT ,
"ls_R_factor_R_all" DECIMAL ,
"ls_R_factor_R_free" DECIMAL ,
"ls_R_factor_R_work" DECIMAL ,
ls_d_res_high DECIMAL ,
ls_d_res_low DECIMAL ,
"ls_number_reflns_R_free" INTEGER ,
ls_number_reflns_obs INTEGER ,
ls_percent_reflns_obs DECIMAL ,
program TEXT ,
"real_space_R" DECIMAL ,
-- ATTRIBUTE
ordinal INTEGER NOT NULL
);
--
-- (quoted from pdbx_dcc_geometryType)
-- 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_dcc_geometry (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"Ramachandran_allowed_number" INTEGER ,
"Ramachandran_allowed_percent" DECIMAL ,
"Ramachandran_favored_number" INTEGER ,
"Ramachandran_favored_percent" DECIMAL ,
"Ramachandran_outlier_number" INTEGER ,
"Ramachandran_outlier_percent" DECIMAL ,
all_atom_clashscore DECIMAL ,
angle_ligand_max DECIMAL ,
angle_ligand_rms DECIMAL ,
angle_overall_max DECIMAL ,
angle_overall_rms DECIMAL ,
bond_ligand_max DECIMAL ,
bond_ligand_rms DECIMAL ,
bond_overall_max DECIMAL ,
bond_overall_rms DECIMAL ,
cbeta_deviations INTEGER ,
chirality_overall_max DECIMAL ,
chirality_overall_rms DECIMAL ,
dihedral_overall_max DECIMAL ,
dihedral_overall_rms DECIMAL ,
"non-bonded_rms" DECIMAL ,
overall_score DECIMAL ,
planarity_overall_max DECIMAL ,
planarity_overall_rms DECIMAL ,
rotamer_outliers_number INTEGER ,
rotamer_outliers_percent DECIMAL ,
-- ATTRIBUTE
pdbid TEXT NOT NULL
);
--
-- (quoted from pdbx_dcc_mapType)
-- 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_dcc_map (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"Biso_mean" DECIMAL ,
"Biso_mean_main_chain" DECIMAL ,
"Biso_mean_phosphate_group" DECIMAL ,
"Biso_mean_side_chain" DECIMAL ,
"LLDF" DECIMAL ,
"RSCC" DECIMAL ,
"RSCC_main_chain" DECIMAL ,
"RSCC_phosphate_group" DECIMAL ,
"RSCC_side_chain" DECIMAL ,
"RSR" DECIMAL ,
"RSRZ" DECIMAL ,
"RSRZ_main_chain" DECIMAL ,
"RSRZ_phosphate_group" DECIMAL ,
"RSRZ_side_chain" DECIMAL ,
"RSR_main_chain" DECIMAL ,
"RSR_phosphate_group" DECIMAL ,
"RSR_side_chain" DECIMAL ,
"RSZD" DECIMAL ,
"RSZD_main_chain" DECIMAL ,
"RSZD_phosphate_group" DECIMAL ,
"RSZD_side_chain" DECIMAL ,
"RSZO" DECIMAL ,
"RSZO_Zscore" DECIMAL ,
"RSZO_main_chain" DECIMAL ,
"RSZO_phosphate_group" DECIMAL ,
"RSZO_side_chain" DECIMAL ,
auth_asym_id TEXT ,
auth_comp_id TEXT ,
auth_seq_id TEXT ,
density_connectivity DECIMAL ,
density_index_main_chain DECIMAL ,
density_index_side_chain DECIMAL ,
label_alt_id TEXT ,
label_ins_code TEXT ,
model_id TEXT ,
occupancy_mean DECIMAL ,
occupancy_mean_main_chain DECIMAL ,
occupancy_mean_phosphate_group DECIMAL ,
occupancy_mean_side_chain DECIMAL ,
pdb_id TEXT ,
quality_indicator TEXT ,
shift DECIMAL ,
shift_main_chain DECIMAL ,
shift_side_chain DECIMAL ,
"wRSRZ_main_chain" DECIMAL ,
"wRSRZ_phosphate_group" DECIMAL ,
"wRSRZ_side_chain" DECIMAL ,
"wRSR_main_chain" DECIMAL ,
"wRSR_phosphate_group" DECIMAL ,
"wRSR_side_chain" DECIMAL ,
"weighted_RSR" DECIMAL ,
"weighted_RSRZ" DECIMAL ,
-- ATTRIBUTE
id INTEGER NOT NULL
);
--
-- (quoted from pdbx_dcc_mapmanType)
-- Data items in the category record details from the output of mapman used by the DCC program.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_dcc_mapman (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
-- ATTRIBUTE
pdbid TEXT NOT NULL
);
--
-- (quoted from pdbx_dcc_rscc_mapmanType)
-- Data items in this category record residual map properties such as correlation, real space Rfactors and the Zscore calculated from refmac and mapman.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_dcc_rscc_mapman (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"Biso_mean" DECIMAL ,
auth_asym_id TEXT ,
auth_comp_id TEXT ,
auth_seq_id TEXT ,
correlation DECIMAL ,
flag TEXT ,
label_alt_id TEXT ,
label_ins_code TEXT ,
model_id TEXT ,
occupancy_mean DECIMAL ,
pdb_id TEXT ,
"real_space_R" DECIMAL ,
"real_space_Zscore" DECIMAL ,
"weighted_real_space_R" DECIMAL ,
-- ATTRIBUTE
id INTEGER NOT NULL
);
--
-- (quoted from pdbx_dcc_rscc_mapman_overallType)
-- Data items in the category record overall map properties such as correlation, real space Rfactors and the Zscore calculated from refmac and mapman.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_dcc_rscc_mapman_overall (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
correlation DECIMAL ,
correlation_sigma DECIMAL ,
"real_space_R" DECIMAL ,
"real_space_R_sigma" DECIMAL ,
-- ATTRIBUTE
pdbid TEXT NOT NULL
);
--
-- (quoted from pdbx_deposit_group_indexType)
-- 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 model cif model1 model-file-1.cif 4000002 D_2000000001 myset.tar.gz 2016-01-02:10:02 1ABC structure factors cif sf1 sf-file-1.cif 53000022 D_2000000001 myset.tar.gz 2016-01-02:10:02 1ABC
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_deposit_group_index_auth_file_content_type CASCADE;
CREATE TYPE ENUM_pdbx_deposit_group_index_auth_file_content_type AS ENUM ( 'model', 'structure factors' );
DROP TYPE IF EXISTS ENUM_pdbx_deposit_group_index_auth_file_format_type CASCADE;
CREATE TYPE ENUM_pdbx_deposit_group_index_auth_file_format_type AS ENUM ( 'cif' );
CREATE TABLE pdbx_deposit_group_index (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
auth_file_content_type ENUM_pdbx_deposit_group_index_auth_file_content_type ,
auth_file_format_type ENUM_pdbx_deposit_group_index_auth_file_format_type ,
auth_file_label TEXT ,
auth_file_name TEXT ,
auth_file_size INTEGER ,
dep_set_id TEXT ,
group_file_name TEXT ,
group_file_timestamp TEXT ,
pdb_id_code TEXT ,
-- ATTRIBUTE
group_id TEXT NOT NULL ,
-- ATTRIBUTE
ordinal_id INTEGER NOT NULL
);
--
-- (quoted from pdbx_deposition_message_file_referenceType)
-- 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 model-annotate D_000000 8bf7a60b-066d-4fff-8ee9-c5b820e19b3c 1 archive 1 pdbx model-annotate D_000000 8bf7a60b-066d-4fff-8ee9-c5b820e19b3c 1 archive 1
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_deposition_message_file_reference (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
content_format TEXT ,
content_type TEXT ,
deposition_data_set_id TEXT ,
message_id TEXT ,
partition_number TEXT ,
storage_type TEXT ,
version_id TEXT ,
-- ATTRIBUTE
ordinal INTEGER NOT NULL
);
--
-- (quoted from pdbx_deposition_message_infoType)
-- Data items in the PDBX_DEPOSITION_MESSAGE_INFO category record internal messages within the depositon and annotation system. Example 1 - report validation D_000000 83ae9530-194c-4360-93d2-90598491012a Response to validation report 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. text 83ae9530-194c-4360-93d2-90598491012a draft depositor 2013-08-15 12:49:26
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_deposition_message_info (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
content_type TEXT ,
content_value TEXT ,
deposition_data_set_id TEXT ,
message_id TEXT ,
message_subject TEXT ,
message_text TEXT ,
message_type TEXT ,
parent_message_id TEXT ,
send_status TEXT ,
sender TEXT ,
timestamp TEXT ,
-- ATTRIBUTE
ordinal INTEGER NOT NULL
);
--
-- (quoted from pdbx_depui_entity_featuresType)
-- Data items in the PDBX_DEPUI_ENTITY_FEATURES category record status details related to the features of individual entities. Example 1 -
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_depui_entity_features_type CASCADE;
CREATE TYPE ENUM_pdbx_depui_entity_features_type AS ENUM ( 'Chimera', 'Antibiotic/inhibitor', 'Carbohydrate', 'None of these' );
CREATE TABLE pdbx_depui_entity_features (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- ATTRIBUTE
dep_dataset_id TEXT NOT NULL ,
-- ATTRIBUTE
entity_id TEXT NOT NULL ,
-- ATTRIBUTE
type ENUM_pdbx_depui_entity_features_type NOT NULL
);
--
-- (quoted from pdbx_depui_entity_status_flagsType)
-- Data items in the PDBX_DEPUI_ENTITY_STATUS_FLAGS category record status details related to individual entities. Example 1 - Y
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_depui_entity_status_flags_has_mutation CASCADE;
CREATE TYPE ENUM_pdbx_depui_entity_status_flags_has_mutation AS ENUM ( 'Y', 'N' );
CREATE TABLE pdbx_depui_entity_status_flags (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
has_mutation ENUM_pdbx_depui_entity_status_flags_has_mutation ,
sample_xyz_sequence_alignments_valid TEXT ,
-- ATTRIBUTE
dep_dataset_id TEXT NOT NULL ,
-- ATTRIBUTE
entity_id TEXT NOT NULL
);
--
-- (quoted from pdbx_depui_entry_detailsType)
-- 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 - United States X-Ray Diffraction PDB user@host
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_depui_entry_details (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
country TEXT ,
experimental_methods TEXT ,
related_database_code TEXT ,
related_database_name TEXT ,
replace_pdb_id TEXT ,
requested_accession_types TEXT ,
structural_genomics_flag TEXT ,
validated_contact_email TEXT ,
"validated_identifier_ORCID" TEXT ,
wwpdb_site_id TEXT ,
-- ATTRIBUTE
dep_dataset_id TEXT NOT NULL
);
--
-- (quoted from pdbx_depui_status_flagsType)
-- Data items in the PDBX_DEPUI_STATUS_FLAGS category record status details used to maintain state within the wwPDB deposition system. Example 1 - N Y Y N N N
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_depui_status_flags_corresponding_author_status CASCADE;
CREATE TYPE ENUM_pdbx_depui_status_flags_corresponding_author_status AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_pdbx_depui_status_flags_has_accepted_assemblies CASCADE;
CREATE TYPE ENUM_pdbx_depui_status_flags_has_accepted_assemblies AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_pdbx_depui_status_flags_has_accepted_terms_and_conditions CASCADE;
CREATE TYPE ENUM_pdbx_depui_status_flags_has_accepted_terms_and_conditions AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_pdbx_depui_status_flags_has_cyclic_symmetry CASCADE;
CREATE TYPE ENUM_pdbx_depui_status_flags_has_cyclic_symmetry AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_pdbx_depui_status_flags_has_helical_symmetry CASCADE;
CREATE TYPE ENUM_pdbx_depui_status_flags_has_helical_symmetry AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_pdbx_depui_status_flags_has_ncs_data CASCADE;
CREATE TYPE ENUM_pdbx_depui_status_flags_has_ncs_data AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_pdbx_depui_status_flags_has_point_symmetry CASCADE;
CREATE TYPE ENUM_pdbx_depui_status_flags_has_point_symmetry AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_pdbx_depui_status_flags_has_sas_data CASCADE;
CREATE TYPE ENUM_pdbx_depui_status_flags_has_sas_data AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_pdbx_depui_status_flags_has_viewed_validation_report CASCADE;
CREATE TYPE ENUM_pdbx_depui_status_flags_has_viewed_validation_report AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_pdbx_depui_status_flags_is_grant_funded CASCADE;
CREATE TYPE ENUM_pdbx_depui_status_flags_is_grant_funded AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_pdbx_depui_status_flags_is_sas_deposited CASCADE;
CREATE TYPE ENUM_pdbx_depui_status_flags_is_sas_deposited AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_pdbx_depui_status_flags_merged_fail CASCADE;
CREATE TYPE ENUM_pdbx_depui_status_flags_merged_fail AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_pdbx_depui_status_flags_post_rel_replacement_reason CASCADE;
CREATE TYPE ENUM_pdbx_depui_status_flags_post_rel_replacement_reason AS ENUM ( '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' );
DROP TYPE IF EXISTS ENUM_pdbx_depui_status_flags_prediction_target CASCADE;
CREATE TYPE ENUM_pdbx_depui_status_flags_prediction_target AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_pdbx_depui_status_flags_primary_citation_status CASCADE;
CREATE TYPE ENUM_pdbx_depui_status_flags_primary_citation_status AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_pdbx_depui_status_flags_reference_citation_status CASCADE;
CREATE TYPE ENUM_pdbx_depui_status_flags_reference_citation_status AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_pdbx_depui_status_flags_use_sas_refine CASCADE;
CREATE TYPE ENUM_pdbx_depui_status_flags_use_sas_refine AS ENUM ( 'Y', 'N' );
CREATE TABLE pdbx_depui_status_flags (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
corresponding_author_status ENUM_pdbx_depui_status_flags_corresponding_author_status ,
has_accepted_assemblies ENUM_pdbx_depui_status_flags_has_accepted_assemblies ,
has_accepted_terms_and_conditions ENUM_pdbx_depui_status_flags_has_accepted_terms_and_conditions ,
has_cyclic_symmetry ENUM_pdbx_depui_status_flags_has_cyclic_symmetry ,
has_helical_symmetry ENUM_pdbx_depui_status_flags_has_helical_symmetry ,
has_ncs_data ENUM_pdbx_depui_status_flags_has_ncs_data ,
has_point_symmetry ENUM_pdbx_depui_status_flags_has_point_symmetry ,
has_sas_data ENUM_pdbx_depui_status_flags_has_sas_data ,
has_viewed_validation_report ENUM_pdbx_depui_status_flags_has_viewed_validation_report ,
is_grant_funded ENUM_pdbx_depui_status_flags_is_grant_funded ,
is_ligand_processing_complete TEXT ,
is_sas_deposited ENUM_pdbx_depui_status_flags_is_sas_deposited ,
merge_output_model_file_name TEXT ,
merge_prior_model_file_name TEXT ,
merge_replace_model_file_name TEXT ,
merged_fail ENUM_pdbx_depui_status_flags_merged_fail ,
post_rel_replacement_reason ENUM_pdbx_depui_status_flags_post_rel_replacement_reason ,
post_rel_replacement_reason_details TEXT ,
prediction_target ENUM_pdbx_depui_status_flags_prediction_target ,
primary_citation_status ENUM_pdbx_depui_status_flags_primary_citation_status ,
reference_citation_status ENUM_pdbx_depui_status_flags_reference_citation_status ,
sample_xyz_sequence_alignments_valid TEXT ,
use_sas_refine ENUM_pdbx_depui_status_flags_use_sas_refine ,
validated_model_file_name TEXT ,
-- ATTRIBUTE
dep_dataset_id TEXT NOT NULL
);
--
-- (quoted from pdbx_depui_uploadType)
-- Data items in the PDBX_DEPUI_UPLOAD category record the details of uploaded data files. Example 1 - PDBx/mmCIF model file myfile.cif 34567 xs-cif Y
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_depui_upload_valid_flag CASCADE;
CREATE TYPE ENUM_pdbx_depui_upload_valid_flag AS ENUM ( 'Y', 'N' );
CREATE TABLE pdbx_depui_upload (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
diagnostic_message TEXT ,
file_content_type TEXT ,
file_name TEXT ,
-- xsd:restriction/xsd:minInclusive="0"
file_size INTEGER CHECK ( file_size >= 0 ) ,
file_type TEXT ,
sequence_align TEXT ,
valid_flag ENUM_pdbx_depui_upload_valid_flag ,
-- ATTRIBUTE
ordinal INTEGER NOT NULL
);
--
-- (quoted from pdbx_depui_validation_status_flagsType)
-- Data items in the PDBX_DEPUI_VALIDATION_STATUS_FLAGS category record status details that assess the status of selected validation diagnostics. Example 1 - 0 0 0 0
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_depui_validation_status_flags_residual_B_factors_flag CASCADE;
CREATE TYPE ENUM_pdbx_depui_validation_status_flags_residual_B_factors_flag AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_pdbx_depui_validation_status_flags_tls_no_aniso CASCADE;
CREATE TYPE ENUM_pdbx_depui_validation_status_flags_tls_no_aniso AS ENUM ( 'Y', 'N' );
CREATE TABLE pdbx_depui_validation_status_flags (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:minInclusive="0"
adp_outliers_low INTEGER CHECK ( adp_outliers_low >= 0 ) ,
adp_outliers_zero TEXT ,
-- xsd:restriction/xsd:minInclusive="0"
occupancy_outliers_high INTEGER CHECK ( occupancy_outliers_high >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
occupancy_outliers_low INTEGER CHECK ( occupancy_outliers_low >= 0 ) ,
"residual_B_factors_flag" ENUM_pdbx_depui_validation_status_flags_residual_B_factors_flag ,
-- xsd:restriction/xsd:minInclusive="0"
solvent_outliers INTEGER CHECK ( solvent_outliers >= 0 ) ,
tls_no_aniso ENUM_pdbx_depui_validation_status_flags_tls_no_aniso ,
-- ATTRIBUTE
dep_dataset_id TEXT NOT NULL
);
--
-- (quoted from pdbx_diffrn_batchType)
-- 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_diffrn_batch (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
cell_id TEXT ,
detector_id TEXT ,
diffrn_id TEXT ,
orientation_id TEXT ,
space_group_id TEXT ,
wavelength_id TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from pdbx_diffrn_batch_scanType)
-- 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_diffrn_batch_scan (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
scan_id TEXT ,
-- ATTRIBUTE
batch_id TEXT NOT NULL
);
--
-- (quoted from pdbx_diffrn_cellType)
-- Data items in the PDBX_DIFFRN_CELL category record details about a particular set of unit cell parameters. Example 1 - based on 6W01. 90.00 0.0 90.00 0.0 120.00 0.0 150.672 0.042 150.672 0.042 111.477 0.160 90.00 0.0 90.00 0.0 120.00 0.0 150.607 0.068 150.607 0.068 111.465 0.061
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_diffrn_cell (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:maxInclusive="180.0"
-- xsd:restriction/xsd:minInclusive="0.0"
angle_alpha DECIMAL CHECK ( angle_alpha >= 0.0 AND angle_alpha <= 180.0 ) ,
-- omit an attribute having a fixed value: @units="degrees"
angle_alpha_esd DECIMAL ,
-- xsd:restriction/xsd:maxInclusive="180.0"
-- xsd:restriction/xsd:minInclusive="0.0"
angle_beta DECIMAL CHECK ( angle_beta >= 0.0 AND angle_beta <= 180.0 ) ,
-- omit an attribute having a fixed value: @units="degrees"
angle_beta_esd DECIMAL ,
-- xsd:restriction/xsd:maxInclusive="180.0"
-- xsd:restriction/xsd:minInclusive="0.0"
angle_gamma DECIMAL CHECK ( angle_gamma >= 0.0 AND angle_gamma <= 180.0 ) ,
-- omit an attribute having a fixed value: @units="degrees"
angle_gamma_esd DECIMAL ,
-- xsd:restriction/xsd:minInclusive="0.0"
length_a DECIMAL CHECK ( length_a >= 0.0 ) ,
-- omit an attribute having a fixed value: @units="angstroms"
length_a_esd DECIMAL ,
-- xsd:restriction/xsd:minInclusive="0.0"
length_b DECIMAL CHECK ( length_b >= 0.0 ) ,
-- omit an attribute having a fixed value: @units="angstroms"
length_b_esd DECIMAL ,
-- xsd:restriction/xsd:minInclusive="0.0"
length_c DECIMAL CHECK ( length_c >= 0.0 ) ,
-- omit an attribute having a fixed value: @units="angstroms"
length_c_esd DECIMAL ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from pdbx_diffrn_detector_panel_mappingType)
-- Data items in the PDBX_DIFFRN_DETECTOR_PANEL_MAPPING category provide a mechanism to associate detector panel information with an actual detector.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_diffrn_detector_panel_mapping (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
array_id TEXT ,
array_section_id TEXT ,
detector_id TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from pdbx_diffrn_orientationType)
-- Data items in the PDBX_DIFFRN_ORIENTATION category record details about a particular crystal orientation. Example 1 - based on 6W01. 69.373940 -130.908295 27.435501 79.867874 119.642296 -44.824940 14.660122 30.056683 106.345345 Unit cell axis directions 0.04013 -0.296 0.9543 -0.5429 0.7953 0.2695 -0.8388 -0.529 -0.1288 U matrix
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_diffrn_orientation_type CASCADE;
CREATE TYPE ENUM_pdbx_diffrn_orientation_type AS ENUM ( 'U matrix', 'UB matrix', 'Real-space unit cell axis directions' );
CREATE TABLE pdbx_diffrn_orientation (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
matrix11 DECIMAL ,
matrix12 DECIMAL ,
matrix13 DECIMAL ,
matrix21 DECIMAL ,
matrix22 DECIMAL ,
matrix23 DECIMAL ,
matrix31 DECIMAL ,
matrix32 DECIMAL ,
matrix33 DECIMAL ,
type ENUM_pdbx_diffrn_orientation_type ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from pdbx_diffrn_reflns_shellType)
-- 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 0.029 1.154 11791 100.000 0.033 1.098 11717 100.000 0.043 1.044 11792 100.000 0.059 1.104 11718 100.000 0.087 1.160 11753 100.000 0.130 1.169 11811 100.000 0.174 1.170 11752 100.000 0.227 1.165 11767 100.000
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_diffrn_reflns_shell (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"Rmerge_I_obs" DECIMAL ,
"Rsym_value" DECIMAL ,
chi_squared DECIMAL ,
number_obs INTEGER ,
percent_possible_obs DECIMAL ,
redundancy DECIMAL ,
rejects INTEGER ,
-- ATTRIBUTE
d_res_high DECIMAL NOT NULL ,
-- ATTRIBUTE
d_res_low DECIMAL NOT NULL ,
-- ATTRIBUTE
diffrn_id TEXT NOT NULL
);
--
-- (quoted from pdbx_distant_solvent_atomsType)
-- Data items in the PDBX_DISTANT_SOLVENT_ATOMS category list the solvent atoms remote from any macromolecule. Example 1 1 W O HOH 412 7.3 1 W O HOH 413 8.4 1 W O HOH 414 7.2 1 W O HOH 415 8.3
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_distant_solvent_atoms (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"PDB_ins_code" TEXT ,
"PDB_model_num" INTEGER ,
auth_asym_id TEXT ,
auth_atom_id TEXT ,
auth_comp_id TEXT ,
auth_seq_id TEXT ,
label_alt_id TEXT ,
label_asym_id TEXT ,
label_atom_id TEXT ,
label_comp_id TEXT ,
label_seq_id INTEGER ,
-- omit an attribute having a fixed value: @units="angstroms"
neighbor_ligand_distance DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms"
neighbor_macromolecule_distance DECIMAL ,
-- ATTRIBUTE
id INTEGER NOT NULL
);
--
-- (quoted from pdbx_domain_rangeType)
-- 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 -
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_domain_range (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
beg_auth_asym_id TEXT ,
beg_auth_comp_id TEXT ,
beg_auth_seq_id TEXT ,
end_auth_asym_id TEXT ,
end_auth_comp_id TEXT ,
end_auth_seq_id TEXT ,
-- ATTRIBUTE
beg_label_alt_id TEXT NOT NULL ,
-- ATTRIBUTE
beg_label_asym_id TEXT NOT NULL ,
-- ATTRIBUTE
beg_label_comp_id TEXT NOT NULL ,
-- ATTRIBUTE
beg_label_seq_id INTEGER NOT NULL ,
-- ATTRIBUTE
domain_id TEXT NOT NULL ,
-- ATTRIBUTE
end_label_alt_id TEXT NOT NULL ,
-- ATTRIBUTE
end_label_asym_id TEXT NOT NULL ,
-- ATTRIBUTE
end_label_comp_id TEXT NOT NULL ,
-- ATTRIBUTE
end_label_seq_id INTEGER NOT NULL
);
--
-- (quoted from pdbx_drug_infoType)
-- 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 2 2 HALF
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_drug_info (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
num_of_whole_molecule INTEGER ,
num_per_asym_unit INTEGER ,
size_of_molecule_per_asym_unit TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL ,
-- ATTRIBUTE
name TEXT NOT NULL
);
--
-- (quoted from pdbx_entity_assemblyType)
-- 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. 1 1 1 1
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_entity_assembly (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
biol_id TEXT ,
num_copies INTEGER ,
-- ATTRIBUTE
entity_id TEXT NOT NULL ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from pdbx_entity_branchType)
-- Data items in the PDBX_ENTITY_BRANCH category specify the list of branched entities and the type. Example 1 - oligosaccharide
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_entity_branch_type CASCADE;
CREATE TYPE ENUM_pdbx_entity_branch_type AS ENUM ( 'oligosaccharide' );
CREATE TABLE pdbx_entity_branch (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
type ENUM_pdbx_entity_branch_type ,
-- ATTRIBUTE
entity_id TEXT NOT NULL
);
--
-- (quoted from pdbx_entity_branch_descriptorType)
-- Data items in the PDBX_ENTITY_BRANCH_DESCRIPTOR category provide string descriptors of entity chemical structure. Example 1 - [][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]{}}}}}}} 1 PDB-CARE Beta LINUCS
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_entity_branch_descriptor_type CASCADE;
CREATE TYPE ENUM_pdbx_entity_branch_descriptor_type AS ENUM ( 'LINUCS', 'Glycam Condensed Sequence', 'Glycam Condensed Core Sequence', 'WURCS' );
CREATE TABLE pdbx_entity_branch_descriptor (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
descriptor TEXT ,
entity_id TEXT ,
program TEXT ,
program_version TEXT ,
type ENUM_pdbx_entity_branch_descriptor_type ,
-- ATTRIBUTE
ordinal INTEGER NOT NULL
);
--
-- (quoted from pdbx_entity_branch_linkType)
-- 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 O4 C1 R NAG GAL 1 2 2 HO4 O1 sing O2 C1 R GAL FUC 2 3 2 HO2 O1 sing O3 C1 R NAG FUC 1 4 2 HO3 O1 sing
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_entity_branch_link_atom_stereo_config_1 CASCADE;
CREATE TYPE ENUM_pdbx_entity_branch_link_atom_stereo_config_1 AS ENUM ( 'R', 'S', 'N' );
DROP TYPE IF EXISTS ENUM_pdbx_entity_branch_link_atom_stereo_config_2 CASCADE;
CREATE TYPE ENUM_pdbx_entity_branch_link_atom_stereo_config_2 AS ENUM ( 'R', 'S', 'N' );
DROP TYPE IF EXISTS ENUM_pdbx_entity_branch_link_value_order CASCADE;
CREATE TYPE ENUM_pdbx_entity_branch_link_value_order AS ENUM ( 'sing', 'doub', 'trip', 'quad', 'arom', 'poly', 'delo', 'pi' );
CREATE TABLE pdbx_entity_branch_link (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
atom_id_1 TEXT ,
atom_id_2 TEXT ,
atom_stereo_config_1 ENUM_pdbx_entity_branch_link_atom_stereo_config_1 ,
atom_stereo_config_2 ENUM_pdbx_entity_branch_link_atom_stereo_config_2 ,
comp_id_1 TEXT ,
comp_id_2 TEXT ,
details TEXT ,
entity_branch_list_num_1 INTEGER ,
entity_branch_list_num_2 INTEGER ,
entity_id TEXT ,
leaving_atom_id_1 TEXT ,
leaving_atom_id_2 TEXT ,
value_order ENUM_pdbx_entity_branch_link_value_order ,
-- ATTRIBUTE
link_id INTEGER NOT NULL
);
--
-- (quoted from pdbx_entity_branch_listType)
-- 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 - n n n n
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_entity_branch_list_hetero CASCADE;
CREATE TYPE ENUM_pdbx_entity_branch_list_hetero AS ENUM ( 'no', 'n', 'yes', 'y' );
CREATE TABLE pdbx_entity_branch_list (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
hetero ENUM_pdbx_entity_branch_list_hetero ,
-- ATTRIBUTE
comp_id TEXT NOT NULL ,
-- ATTRIBUTE
entity_id TEXT NOT NULL ,
-- ATTRIBUTE
-- xsd:restriction/xsd:minInclusive="1"
num INTEGER CHECK ( num >= 1 ) NOT NULL
);
--
-- (quoted from pdbx_entity_func_bind_modeType)
-- Data items in the PDBX_ENTITY_FUNC_BIND_MODE category describe characteristics of protein oligonucleotide binding.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_entity_func_bind_mode_protein_binds_to CASCADE;
CREATE TYPE ENUM_pdbx_entity_func_bind_mode_protein_binds_to AS ENUM ( 'DNA', 'RNA' );
DROP TYPE IF EXISTS ENUM_pdbx_entity_func_bind_mode_type CASCADE;
CREATE TYPE ENUM_pdbx_entity_func_bind_mode_type AS ENUM ( 'enzyme', 'regulatory', 'structural', 'other' );
CREATE TABLE pdbx_entity_func_bind_mode (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
protein_binds_to ENUM_pdbx_entity_func_bind_mode_protein_binds_to ,
type ENUM_pdbx_entity_func_bind_mode_type ,
-- ATTRIBUTE
domain_id TEXT NOT NULL ,
-- ATTRIBUTE
entity_id TEXT NOT NULL ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from pdbx_entity_func_enzymeType)
-- Data items in the PDBX_ENTITY_FUNC_ENZYME category describe characteristics of protein oligonucleotide binding in which the binding mode is enzymatic.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_entity_func_enzyme_type CASCADE;
CREATE TYPE ENUM_pdbx_entity_func_enzyme_type AS ENUM ( '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' );
CREATE TABLE pdbx_entity_func_enzyme (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
type ENUM_pdbx_entity_func_enzyme_type ,
-- ATTRIBUTE
bind_mode_id TEXT NOT NULL
);
--
-- (quoted from pdbx_entity_func_otherType)
-- Data items in the PDBX_ENTITY_FUNC_OTHER category describe characteristics of protein oligonucleotide binding in which the binding mode is not classified.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_entity_func_other_type CASCADE;
CREATE TYPE ENUM_pdbx_entity_func_other_type AS ENUM ( 'Antibiotic', 'Antibody', 'Other' );
CREATE TABLE pdbx_entity_func_other (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
type ENUM_pdbx_entity_func_other_type ,
-- ATTRIBUTE
bind_mode_id TEXT NOT NULL
);
--
-- (quoted from pdbx_entity_func_regulatoryType)
-- Data items in the PDBX_ENTITY_FUNC_REGULATORY category describe characteristics of protein oligonucleotide binding in which the binding mode is regulatory.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_entity_func_regulatory_type CASCADE;
CREATE TYPE ENUM_pdbx_entity_func_regulatory_type AS ENUM ( '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' );
CREATE TABLE pdbx_entity_func_regulatory (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
type ENUM_pdbx_entity_func_regulatory_type ,
-- ATTRIBUTE
bind_mode_id TEXT NOT NULL
);
--
-- (quoted from pdbx_entity_func_structuralType)
-- Data items in the PDBX_ENTITY_FUNC_STRUCTURAL category describe characteristics of protein oligonucleotide binding in which the binding mode is structural.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_entity_func_structural_type CASCADE;
CREATE TYPE ENUM_pdbx_entity_func_structural_type AS ENUM ( 'Chromosomal', 'HMG', 'Histone', 'Telomere Binding', 'Viral Coat', 'Ribosomal Protein', 'Ribonucleoprotein', 'Signal Recognition Particle', 'Other' );
CREATE TABLE pdbx_entity_func_structural (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
type ENUM_pdbx_entity_func_structural_type ,
-- ATTRIBUTE
bind_mode_id TEXT NOT NULL
);
--
-- (quoted from pdbx_entity_instance_featureType)
-- Data items in the pdbx_entity_instance_feature category records special features of selected entity instances. Example 1 - A R77 47 Q20 SUBJECT OF INVESTIGATION
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_entity_instance_feature_feature_type CASCADE;
CREATE TYPE ENUM_pdbx_entity_instance_feature_feature_type AS ENUM ( 'SUBJECT OF INVESTIGATION', 'NO FUNCTIONAL ROLE', 'OTHER' );
CREATE TABLE pdbx_entity_instance_feature (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
asym_id TEXT ,
auth_asym_id TEXT ,
auth_comp_id TEXT ,
auth_seq_num TEXT ,
comp_id TEXT ,
details TEXT ,
feature_type ENUM_pdbx_entity_instance_feature_feature_type ,
seq_num INTEGER ,
-- ATTRIBUTE
ordinal INTEGER NOT NULL
);
--
-- (quoted from pdbx_entity_nameType)
-- The PDBX_ENTITY_NAME records additional name information for each entity. Example 1 -
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_entity_name_name_type CASCADE;
CREATE TYPE ENUM_pdbx_entity_name_name_type AS ENUM ( 'RCSB_NAME', 'RCSB_SYNONYM', 'SWS-NAME', 'SWS-SYNONYM', 'SWS-KEYWORD', 'GB-NAME', 'GB-SYNONYM', 'GB-KEYWORD' );
CREATE TABLE pdbx_entity_name (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- ATTRIBUTE
entity_id TEXT NOT NULL ,
-- ATTRIBUTE
name TEXT NOT NULL ,
-- ATTRIBUTE
name_type ENUM_pdbx_entity_name_name_type NOT NULL
);
--
-- (quoted from pdbx_entity_name_instanceType)
-- Data items in the PDBX_ENTITY_NAME_INSTANCE category list names used to define entities with their associated database, entity, chain, and molecule identifiers. A 1 RCSB000146
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_entity_name_instance (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
pdb_chain_id TEXT ,
pdb_mol_id TEXT ,
rcsb_id TEXT ,
-- ATTRIBUTE
entity_id TEXT NOT NULL ,
-- ATTRIBUTE
name TEXT NOT NULL ,
-- ATTRIBUTE
pdb_id TEXT NOT NULL
);
--
-- (quoted from pdbx_entity_name_taxonomyType)
-- Data items in the PDBX_ENTITY_NAME_TAXONOMY category define the names and synonyms of the entity name taxonomy. STANDARD SYNONYM SUBCLASS DEPRECATED
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_entity_name_taxonomy_name_type CASCADE;
CREATE TYPE ENUM_pdbx_entity_name_taxonomy_name_type AS ENUM ( 'STANDARD', 'SYNONYM', 'SUBCLASS', 'DEPRECATED' );
CREATE TABLE pdbx_entity_name_taxonomy (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
name_type ENUM_pdbx_entity_name_taxonomy_name_type ,
-- ATTRIBUTE
id TEXT NOT NULL ,
-- ATTRIBUTE
name TEXT NOT NULL
);
--
-- (quoted from pdbx_entity_name_taxonomy_treeType)
-- Data items in the PDBX_ENTITY_NAME_TAXONOMY_TREE category define the tree structure of the entity name taxonomy.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_entity_name_taxonomy_tree (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL ,
-- ATTRIBUTE
parent_id TEXT NOT NULL
);
--
-- (quoted from pdbx_entity_nonpolyType)
-- The PDBX_ENTITY_NONPOLY category provides a mapping between entity and the nonpolymer component Example 1 - based on PDB entry 3LTQ TB TERBIUM(III) ION ACT ACETATE ION SO4 SULFATE ION HOH water
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_entity_nonpoly (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
comp_id TEXT ,
name TEXT ,
-- ATTRIBUTE
entity_id TEXT NOT NULL
);
--
-- (quoted from pdbx_entity_poly_comp_link_listType)
-- Data items in the PDBX_ENTITY_POLY_COMP_LINK_LIST category enumerate the linkages between components within the polymer entity. Example 1 - 1 2 1 sing
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_entity_poly_comp_link_list_atom_stereo_config_1 CASCADE;
CREATE TYPE ENUM_pdbx_entity_poly_comp_link_list_atom_stereo_config_1 AS ENUM ( 'R', 'S', 'N' );
DROP TYPE IF EXISTS ENUM_pdbx_entity_poly_comp_link_list_atom_stereo_config_2 CASCADE;
CREATE TYPE ENUM_pdbx_entity_poly_comp_link_list_atom_stereo_config_2 AS ENUM ( 'R', 'S', 'N' );
DROP TYPE IF EXISTS ENUM_pdbx_entity_poly_comp_link_list_value_order CASCADE;
CREATE TYPE ENUM_pdbx_entity_poly_comp_link_list_value_order AS ENUM ( 'sing', 'doub', 'trip', 'quad', 'arom', 'poly', 'delo', 'pi' );
CREATE TABLE pdbx_entity_poly_comp_link_list (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
atom_id_1 TEXT ,
atom_id_2 TEXT ,
atom_stereo_config_1 ENUM_pdbx_entity_poly_comp_link_list_atom_stereo_config_1 ,
atom_stereo_config_2 ENUM_pdbx_entity_poly_comp_link_list_atom_stereo_config_2 ,
comp_id_1 TEXT ,
comp_id_2 TEXT ,
details TEXT ,
entity_comp_num_1 INTEGER ,
entity_comp_num_2 INTEGER ,
entity_id TEXT ,
leaving_atom_id_1 TEXT ,
leaving_atom_id_2 TEXT ,
value_order ENUM_pdbx_entity_poly_comp_link_list_value_order ,
-- ATTRIBUTE
link_id INTEGER NOT NULL
);
--
-- (quoted from pdbx_entity_poly_domainType)
-- Data items in the PDBX_ENTITY_POLY_DOMAIN category specify domains of monomers within a polymer.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_entity_poly_domain (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
begin_mon_id TEXT ,
-- xsd:restriction/xsd:minInclusive="1"
begin_seq_num INTEGER CHECK ( begin_seq_num >= 1 ) ,
end_mon_id TEXT ,
-- xsd:restriction/xsd:minInclusive="1"
end_seq_num INTEGER CHECK ( end_seq_num >= 1 ) ,
-- ATTRIBUTE
entity_id TEXT NOT NULL ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from pdbx_entity_poly_na_nonstandardType)
-- Data items in the PDBX_ENTITY_POLY_NA_NONSTANDARD category describe the nonstandard features of the nucleic acid polymer entities.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_entity_poly_na_nonstandard_feature CASCADE;
CREATE TYPE ENUM_pdbx_entity_poly_na_nonstandard_feature AS ENUM ( 'base modification', 'sugar modification', 'phosphate modification', 'cyclic nucleotide', '2''-5''-phosphodiester linkage' );
CREATE TABLE pdbx_entity_poly_na_nonstandard (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- ATTRIBUTE
entity_id TEXT NOT NULL ,
-- ATTRIBUTE
feature ENUM_pdbx_entity_poly_na_nonstandard_feature NOT NULL
);
--
-- (quoted from pdbx_entity_poly_na_typeType)
-- Data items in the PDBX_ENTITY_POLY_NA_TYPE category describe type of nucleic acid polymer entities.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_entity_poly_na_type_type CASCADE;
CREATE TYPE ENUM_pdbx_entity_poly_na_type_type AS ENUM ( 'DNA', 'RNA', 'DNA/RNA hybrid', 'Peptide NA', 't-RNA', 'Ribosomal RNA', 'Ribozyme', 'Aptamer', 'Oligonucleotide fragment' );
CREATE TABLE pdbx_entity_poly_na_type (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- ATTRIBUTE
entity_id TEXT NOT NULL ,
-- ATTRIBUTE
type ENUM_pdbx_entity_poly_na_type_type NOT NULL
);
--
-- (quoted from pdbx_entity_poly_protein_classType)
-- Data items in the PDBX_ENTITY_POLY_PROTEIN_CLASS category provides a top-level protein classification.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_entity_poly_protein_class_class CASCADE;
CREATE TYPE ENUM_pdbx_entity_poly_protein_class_class AS ENUM ( 'enzyme', 'regulatory', 'structural', 'other' );
CREATE TABLE pdbx_entity_poly_protein_class (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- ATTRIBUTE
class ENUM_pdbx_entity_poly_protein_class_class NOT NULL ,
-- ATTRIBUTE
entity_id TEXT NOT NULL
);
--
-- (quoted from pdbx_entity_prod_protocolType)
-- This category contains descriptive protocols for the production of this entity.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_entity_prod_protocol_protocol_type CASCADE;
CREATE TYPE ENUM_pdbx_entity_prod_protocol_protocol_type AS ENUM ( 'selection', 'PCR', 'cloning', 'expression', 'growth', 'purification', 'NMR', 'other' );
CREATE TABLE pdbx_entity_prod_protocol (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
protocol TEXT ,
-- ATTRIBUTE
entity_id TEXT NOT NULL ,
-- ATTRIBUTE
entry_id TEXT NOT NULL ,
-- ATTRIBUTE
protocol_type ENUM_pdbx_entity_prod_protocol_protocol_type NOT NULL
);
--
-- (quoted from pdbx_entity_remappingType)
-- 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 1 2 3
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_entity_remapping (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
orig_entity_id TEXT ,
-- ATTRIBUTE
entity_id TEXT NOT NULL
);
--
-- (quoted from pdbx_entity_src_gen_characterType)
-- This category contains details of protein characterisation. It refers to the characteristion of the product of a specific step.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_entity_src_gen_character (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
date TEXT ,
details TEXT ,
method TEXT ,
result TEXT ,
robot_id TEXT ,
-- ATTRIBUTE
entity_id TEXT NOT NULL ,
-- ATTRIBUTE
entry_id TEXT NOT NULL ,
-- ATTRIBUTE
step_id INTEGER NOT NULL
);
--
-- (quoted from pdbx_entity_src_gen_chromType)
-- This category contains details for the chromatographic steps used in the purification of the protein.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_entity_src_gen_chrom (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- omit an attribute having a fixed value: @units="celsius"
column_temperature DECIMAL ,
column_type TEXT ,
-- omit an attribute having a fixed value: @units="milliliters"
column_volume DECIMAL ,
date TEXT ,
elution_buffer_id TEXT ,
elution_protocol TEXT ,
end_construct_id TEXT ,
equilibration_buffer_id TEXT ,
-- omit an attribute having a fixed value: @units="ml_per_min"
flow_rate DECIMAL ,
next_step_id INTEGER ,
post_treatment TEXT ,
robot_id TEXT ,
sample_conc_method TEXT ,
-- omit an attribute having a fixed value: @units="mg_per_ml"
sample_concentration DECIMAL ,
sample_prep_details TEXT ,
-- omit an attribute having a fixed value: @units="milliliters"
sample_volume DECIMAL ,
-- omit an attribute having a fixed value: @units="milliliters"
volume_pooled_fractions DECIMAL ,
yield_method TEXT ,
-- omit an attribute having a fixed value: @units="milligrams"
yield_pooled_fractions DECIMAL ,
-- ATTRIBUTE
entity_id TEXT NOT NULL ,
-- ATTRIBUTE
entry_id TEXT NOT NULL ,
-- ATTRIBUTE
step_id INTEGER NOT NULL
);
--
-- (quoted from pdbx_entity_src_gen_clone_ligationType)
-- 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_entity_src_gen_clone_ligation (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
cleavage_enzymes TEXT ,
details TEXT ,
ligation_enzymes TEXT ,
-- omit an attribute having a fixed value: @units="kelvins"
temperature TEXT ,
-- omit an attribute having a fixed value: @units="seconds"
time TEXT ,
-- ATTRIBUTE
entity_id TEXT NOT NULL ,
-- ATTRIBUTE
entry_id TEXT NOT NULL ,
-- ATTRIBUTE
step_id INTEGER NOT NULL
);
--
-- (quoted from pdbx_entity_src_gen_clone_recombinationType)
-- 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_entity_src_gen_clone_recombination_recombination_enzy CASCADE;
CREATE TYPE ENUM_pdbx_entity_src_gen_clone_recombination_recombination_enzy AS ENUM ( 'B', 'L', 'T', 'C', 'I' );
DROP TYPE IF EXISTS ENUM_pdbx_entity_src_gen_clone_recombination_system CASCADE;
CREATE TYPE ENUM_pdbx_entity_src_gen_clone_recombination_system AS ENUM ( 'G', 'I', 'N' );
CREATE TABLE pdbx_entity_src_gen_clone_recombination (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
recombination_enzymes ENUM_pdbx_entity_src_gen_clone_recombination_recombination_enzy ,
system ENUM_pdbx_entity_src_gen_clone_recombination_system ,
-- ATTRIBUTE
entity_id TEXT NOT NULL ,
-- ATTRIBUTE
entry_id TEXT NOT NULL ,
-- ATTRIBUTE
step_id INTEGER NOT NULL
);
--
-- (quoted from pdbx_entity_src_gen_depositor_infoType)
-- 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. 1 364 1 b4034, JW3994 83333 Escherichia coli 562 Escherichia coli plasmid pGEX6p-2RBS 365 370 1 32630 synthetic construct 562 Escherichia coli plasmid pGEX6p-2RBS 371 529 1 malE, PTHR1 9606 Homo sapiens 562 Escherichia coli plasmid pGEX6p-2RBS 530 535 1 32630 synthetic construct 562 Escherichia coli plasmid pGEX6p-2RBS
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_entity_src_gen_depositor_info_seq_type CASCADE;
CREATE TYPE ENUM_pdbx_entity_src_gen_depositor_info_seq_type AS ENUM ( 'N-terminal tag', 'C-terminal tag', 'Biological sequence', 'Linker' );
CREATE TABLE pdbx_entity_src_gen_depositor_info (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
beg_seq_num INTEGER ,
end_seq_num INTEGER ,
entity_id TEXT ,
gene_src_gene TEXT ,
gene_src_ncbi_taxonomy_id INTEGER ,
gene_src_scientific_name TEXT ,
host_org_gene TEXT ,
host_org_ncbi_taxonomy_id INTEGER ,
host_org_scientific_name TEXT ,
host_org_strain TEXT ,
host_org_vector_type TEXT ,
plasmid_name TEXT ,
seq_type ENUM_pdbx_entity_src_gen_depositor_info_seq_type ,
-- ATTRIBUTE
src_id INTEGER NOT NULL
);
--
-- (quoted from pdbx_entity_src_gen_express_timepointType)
-- This category contains details for OD time series used to monitor a given EXPRESSION step used in the overall protein production process.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_entity_src_gen_express_timepoint (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"OD" INTEGER ,
time INTEGER ,
-- ATTRIBUTE
entity_id TEXT NOT NULL ,
-- ATTRIBUTE
entry_id TEXT NOT NULL ,
-- ATTRIBUTE
serial INTEGER NOT NULL ,
-- ATTRIBUTE
step_id INTEGER NOT NULL
);
--
-- (quoted from pdbx_entity_src_gen_fractType)
-- 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_entity_src_gen_fract_method CASCADE;
CREATE TYPE ENUM_pdbx_entity_src_gen_fract_method AS ENUM ( 'C', 'M', 'P' );
DROP TYPE IF EXISTS ENUM_pdbx_entity_src_gen_fract_protein_location CASCADE;
CREATE TYPE ENUM_pdbx_entity_src_gen_fract_protein_location AS ENUM ( 'S', 'P', 'B', 'M', 'A', 'L' );
CREATE TABLE pdbx_entity_src_gen_fract (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
date TEXT ,
details TEXT ,
end_construct_id TEXT ,
method ENUM_pdbx_entity_src_gen_fract_method ,
next_step_id INTEGER ,
protein_location ENUM_pdbx_entity_src_gen_fract_protein_location ,
-- omit an attribute having a fixed value: @units="milliliters"
protein_volume DECIMAL ,
-- omit an attribute having a fixed value: @units="milligrams"
protein_yield DECIMAL ,
protein_yield_method TEXT ,
robot_id TEXT ,
-- omit an attribute having a fixed value: @units="kelvins"
temperature TEXT ,
-- ATTRIBUTE
entity_id TEXT NOT NULL ,
-- ATTRIBUTE
entry_id TEXT NOT NULL ,
-- ATTRIBUTE
step_id INTEGER NOT NULL
);
--
-- (quoted from pdbx_entity_src_gen_lysisType)
-- This category contains details for the cell lysis steps used in the overall protein production process.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_entity_src_gen_lysis_method CASCADE;
CREATE TYPE ENUM_pdbx_entity_src_gen_lysis_method AS ENUM ( 'S', 'D', 'B' );
CREATE TABLE pdbx_entity_src_gen_lysis (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
buffer_id TEXT ,
-- omit an attribute having a fixed value: @units="milliliters"
buffer_volume DECIMAL ,
date TEXT ,
details TEXT ,
end_construct_id TEXT ,
method ENUM_pdbx_entity_src_gen_lysis_method ,
next_step_id INTEGER ,
robot_id TEXT ,
-- omit an attribute having a fixed value: @units="kelvins"
temperature TEXT ,
-- omit an attribute having a fixed value: @units="seconds"
time TEXT ,
-- ATTRIBUTE
entity_id TEXT NOT NULL ,
-- ATTRIBUTE
entry_id TEXT NOT NULL ,
-- ATTRIBUTE
step_id INTEGER NOT NULL
);
--
-- (quoted from pdbx_entity_src_gen_prod_digestType)
-- 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 2002-07-12:15:13 440050000123 3 No purification NcoI BamII 5
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_entity_src_gen_prod_digest (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
date TEXT ,
end_construct_id TEXT ,
next_step_id INTEGER ,
purification_details TEXT ,
restriction_enzyme_1 TEXT ,
restriction_enzyme_2 TEXT ,
robot_id TEXT ,
summary TEXT ,
-- ATTRIBUTE
entity_id TEXT NOT NULL ,
-- ATTRIBUTE
entry_id TEXT NOT NULL ,
-- ATTRIBUTE
step_id INTEGER NOT NULL
);
--
-- (quoted from pdbx_entity_src_gen_prod_other_parameterType)
-- This category contains parameters and values required to capture information about a particular process step
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_entity_src_gen_prod_other_parameter (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
value TEXT ,
-- ATTRIBUTE
entity_id TEXT NOT NULL ,
-- ATTRIBUTE
entry_id TEXT NOT NULL ,
-- ATTRIBUTE
parameter TEXT NOT NULL ,
-- ATTRIBUTE
step_id INTEGER NOT NULL
);
--
-- (quoted from pdbx_entity_src_gen_prod_pcrType)
-- 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 2002-07-12:15:13 440050000111 2 2 No purification 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 3 5
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_entity_src_gen_prod_pcr (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
date TEXT ,
end_construct_id TEXT ,
forward_primer_id TEXT ,
next_step_id INTEGER ,
purification_details TEXT ,
reaction_details TEXT ,
reverse_primer_id TEXT ,
robot_id TEXT ,
summary TEXT ,
-- ATTRIBUTE
entity_id TEXT NOT NULL ,
-- ATTRIBUTE
entry_id TEXT NOT NULL ,
-- ATTRIBUTE
step_id INTEGER NOT NULL
);
--
-- (quoted from pdbx_entity_src_gen_proteolysisType)
-- This category contains details for the protein purification tag removal steps used in the overall protein production process
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_entity_src_gen_proteolysis (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
cleavage_buffer_id TEXT ,
-- omit an attribute having a fixed value: @units="celsius"
cleavage_temperature DECIMAL ,
-- omit an attribute having a fixed value: @units="minutes"
cleavage_time DECIMAL ,
date TEXT ,
details TEXT ,
end_construct_id TEXT ,
next_step_id INTEGER ,
protease TEXT ,
protein_protease_ratio DECIMAL ,
robot_id TEXT ,
-- ATTRIBUTE
entity_id TEXT NOT NULL ,
-- ATTRIBUTE
entry_id TEXT NOT NULL ,
-- ATTRIBUTE
step_id INTEGER NOT NULL
);
--
-- (quoted from pdbx_entity_src_gen_pureType)
-- 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_entity_src_gen_pure (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
conc_assay_method TEXT ,
conc_details TEXT ,
conc_device_id TEXT ,
date TEXT ,
product_id TEXT ,
-- omit an attribute having a fixed value: @units="mg_per_ml"
protein_concentration DECIMAL ,
protein_oligomeric_state INTEGER ,
protein_purity DECIMAL ,
-- omit an attribute having a fixed value: @units="milligrams"
protein_yield DECIMAL ,
storage_buffer_id TEXT ,
-- omit an attribute having a fixed value: @units="celsius"
storage_temperature DECIMAL ,
summary TEXT ,
-- ATTRIBUTE
entity_id TEXT NOT NULL ,
-- ATTRIBUTE
entry_id TEXT NOT NULL ,
-- ATTRIBUTE
step_id INTEGER NOT NULL
);
--
-- (quoted from pdbx_entity_src_gen_refoldType)
-- This category contains details for the refolding steps used in the overall protein production process.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_entity_src_gen_refold (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
date TEXT ,
denature_buffer_id TEXT ,
details TEXT ,
end_construct_id TEXT ,
next_step_id INTEGER ,
refold_buffer_id TEXT ,
robot_id TEXT ,
storage_buffer_id TEXT ,
-- omit an attribute having a fixed value: @units="kelvins"
temperature TEXT ,
-- omit an attribute having a fixed value: @units="seconds"
time TEXT ,
-- ATTRIBUTE
entity_id TEXT NOT NULL ,
-- ATTRIBUTE
entry_id TEXT NOT NULL ,
-- ATTRIBUTE
step_id INTEGER NOT NULL
);
--
-- (quoted from pdbx_entity_src_synType)
-- The data items in category PDBX_ENTITY_SRC_SYN record the source details about chemically synthesized molecules.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_entity_src_syn_pdbx_alt_source_flag CASCADE;
CREATE TYPE ENUM_pdbx_entity_src_syn_pdbx_alt_source_flag AS ENUM ( 'sample', 'model' );
CREATE TABLE pdbx_entity_src_syn (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
ncbi_taxonomy_id TEXT ,
organism_common_name TEXT ,
organism_scientific TEXT ,
pdbx_alt_source_flag ENUM_pdbx_entity_src_syn_pdbx_alt_source_flag ,
pdbx_beg_seq_num INTEGER ,
pdbx_end_seq_num INTEGER ,
strain TEXT ,
-- ATTRIBUTE
entity_id TEXT NOT NULL ,
-- ATTRIBUTE
pdbx_src_id INTEGER NOT NULL
);
--
-- (quoted from pdbx_entry_detailsType)
-- Data items in the PDBX_ENTRY_DETAILS category provide additional details about this entry. Example 1 Inhibitor VX4A in this entry adopts a highly strained conformation about C32 inorder to fit into the cleft about the active site.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_entry_details_has_ligand_of_interest CASCADE;
CREATE TYPE ENUM_pdbx_entry_details_has_ligand_of_interest AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_pdbx_entry_details_has_protein_modification CASCADE;
CREATE TYPE ENUM_pdbx_entry_details_has_protein_modification AS ENUM ( 'Y', 'N' );
CREATE TABLE pdbx_entry_details (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
compound_details TEXT ,
has_ligand_of_interest ENUM_pdbx_entry_details_has_ligand_of_interest ,
has_protein_modification ENUM_pdbx_entry_details_has_protein_modification ,
nonpolymer_details TEXT ,
sequence_details TEXT ,
source_details TEXT ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from pdbx_exptl_crystal_cryo_treatmentType)
-- Data items in the PDBX_EXPTL_CRYSTAL_CRYO_TREATMENT category record details cryogenic treatments applied to this crystal. Example 1 Direct immersion in liquid nitrogen 25% (v/v) glycerol in precipitant solution 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
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_exptl_crystal_cryo_treatment (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
annealing_details TEXT ,
cooling_details TEXT ,
final_solution_details TEXT ,
soaking_details TEXT ,
-- ATTRIBUTE
crystal_id TEXT NOT NULL
);
--
-- (quoted from pdbx_exptl_crystal_grow_compType)
-- 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 - protein 25. mg/ml protein Tris HCl 20. millimolar protein NaCl 0.2 molar protein PEG 4000 12.5 percent_weight_by_volume precipitant MES 0.1 molar precipitant
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_exptl_crystal_grow_comp_conc_units CASCADE;
CREATE TYPE ENUM_pdbx_exptl_crystal_grow_comp_conc_units AS ENUM ( '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' );
CREATE TABLE pdbx_exptl_crystal_grow_comp (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
comp_name TEXT ,
conc DECIMAL ,
conc_range TEXT ,
conc_units ENUM_pdbx_exptl_crystal_grow_comp_conc_units ,
sol_id TEXT ,
-- ATTRIBUTE
comp_id TEXT NOT NULL ,
-- ATTRIBUTE
crystal_id TEXT NOT NULL
);
--
-- (quoted from pdbx_exptl_crystal_grow_solType)
-- Data items in the PDBX_EXPTL_CRYSTAL_GROW_SOL category record details about the solutions that were 'mixed' to produce the crystal. Example 1 7.5 0.5 microliter 7.3 0.5 microliter 7.3 0.5 milliliter
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_exptl_crystal_grow_sol_volume_units CASCADE;
CREATE TYPE ENUM_pdbx_exptl_crystal_grow_sol_volume_units AS ENUM ( 'microliter', 'milliliter', 'nanoliter' );
DROP TYPE IF EXISTS ENUM_pdbx_exptl_crystal_grow_sol_sol_id CASCADE;
CREATE TYPE ENUM_pdbx_exptl_crystal_grow_sol_sol_id AS ENUM ( 'precipitant', 'reservoir', 'macromolecule' );
CREATE TABLE pdbx_exptl_crystal_grow_sol (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"pH" DECIMAL ,
volume DECIMAL ,
volume_units ENUM_pdbx_exptl_crystal_grow_sol_volume_units ,
-- ATTRIBUTE
crystal_id TEXT NOT NULL ,
-- ATTRIBUTE
sol_id ENUM_pdbx_exptl_crystal_grow_sol_sol_id NOT NULL
);
--
-- (quoted from pdbx_exptl_pdType)
-- Data items in the pdbx_exptl_pd record information about powder sample preparations.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_exptl_pd (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
spec_preparation TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
"spec_preparation_pH" DECIMAL CHECK ( "spec_preparation_pH" >= 0.0 ) ,
"spec_preparation_pH_range" TEXT ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from pdbx_family_group_indexType)
-- Data items in the PDBX_FAMILY_GROUP_INDEX category record the family membership in family groups. Example 1 -
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_family_group_index (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- ATTRIBUTE
family_prd_id TEXT NOT NULL ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from pdbx_family_prd_auditType)
-- Data items in the PDBX_FAMILY_PRD_AUDIT category records the status and tracking information for this family. Example 1 - JY RCSB MZ RCSB
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_family_prd_audit_action_type CASCADE;
CREATE TYPE ENUM_pdbx_family_prd_audit_action_type AS ENUM ( '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' );
CREATE TABLE pdbx_family_prd_audit (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
annotator TEXT ,
details TEXT ,
processing_site TEXT ,
-- ATTRIBUTE
action_type ENUM_pdbx_family_prd_audit_action_type NOT NULL ,
-- ATTRIBUTE
-- map XSD date (xsd:date) to SQL DATE
date DATE NOT NULL ,
-- ATTRIBUTE
family_prd_id TEXT NOT NULL
);
--
-- (quoted from pdbx_feature_assemblyType)
-- Data items in the PDBX_FEATURE_ASSEMBLY category records information about properties pertaining to this structural assembly. Example 1 - Biological process for functional assembly b1 nitrogen metabolism GO GO biological process value
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_feature_assembly_feature_type CASCADE;
CREATE TYPE ENUM_pdbx_feature_assembly_feature_type AS ENUM ( 'value', 'uri' );
CREATE TABLE pdbx_feature_assembly (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
assembly_id TEXT ,
feature TEXT ,
feature_assigned_by TEXT ,
feature_citation_id TEXT ,
feature_identifier TEXT ,
feature_name TEXT ,
feature_software_id TEXT ,
feature_type ENUM_pdbx_feature_assembly_feature_type ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from pdbx_feature_domainType)
-- 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_ d1kipa_ All beta proteins SCOP scop class value d1kipa_ Immunoglobulin-like beta-sandwich SCOP scop fold value d1kipa_ Immunoglobulin SCOP scop superfamily value d1kipa_ V set domains (antibody variable domain-like) SCOP scop family value d1kipa_ Immunoglobulin light chain kappa variable domain SCOP scop domain value d1kipa_ Mouse (Mus musculus), cluster 4 SCOP scop species value
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_feature_domain_feature_type CASCADE;
CREATE TYPE ENUM_pdbx_feature_domain_feature_type AS ENUM ( 'value', 'uri' );
CREATE TABLE pdbx_feature_domain (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
domain_id TEXT ,
feature TEXT ,
feature_assigned_by TEXT ,
feature_citation_id TEXT ,
feature_identifier TEXT ,
feature_name TEXT ,
feature_software_id TEXT ,
feature_type ENUM_pdbx_feature_domain_feature_type ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from pdbx_feature_entryType)
-- Data items in the PDBX_FEATURE_ENTRY category records information about properties pertaining to this structure entry. Example 1 - Gene Ontology data by entry DNA binding activity GO GO molecular function value regulation of transcription, DNA-dependent GO GO biological process value
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_feature_entry_feature_type CASCADE;
CREATE TYPE ENUM_pdbx_feature_entry_feature_type AS ENUM ( 'value', 'uri' );
CREATE TABLE pdbx_feature_entry (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
feature TEXT ,
feature_assigned_by TEXT ,
feature_citation_id TEXT ,
feature_identifier TEXT ,
feature_name TEXT ,
feature_software_id TEXT ,
feature_type ENUM_pdbx_feature_entry_feature_type ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from pdbx_feature_monomerType)
-- Data items in the PDBX_FEATURE_MONOMER category records information about properties pertaining to particular monomers in this structure. Example 1 - 129.4 POPS pops SASA value A ASP 1 35.5 POPS pops SASA value A ILE 2 87.2 POPS pops SASA value A VAL 3
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_feature_monomer_feature_type CASCADE;
CREATE TYPE ENUM_pdbx_feature_monomer_feature_type AS ENUM ( 'value', 'uri' );
CREATE TABLE pdbx_feature_monomer (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
auth_asym_id TEXT ,
auth_comp_id TEXT ,
auth_seq_id TEXT ,
feature TEXT ,
feature_assigned_by TEXT ,
feature_citation_id TEXT ,
feature_identifier TEXT ,
feature_name TEXT ,
feature_software_id TEXT ,
feature_type ENUM_pdbx_feature_monomer_feature_type ,
label_alt_id TEXT ,
label_asym_id TEXT ,
label_comp_id TEXT ,
label_seq_id INTEGER ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from pdbx_feature_sequence_rangeType)
-- 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. 4-helix (alpha-helix) DSSP secondary structure DSSP value H1 hydrogen-bonded turn in beta-ladder DSSP secondary structure DSSP value T1
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_feature_sequence_range_feature_type CASCADE;
CREATE TYPE ENUM_pdbx_feature_sequence_range_feature_type AS ENUM ( 'value', 'uri' );
CREATE TABLE pdbx_feature_sequence_range (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
feature TEXT ,
feature_assigned_by TEXT ,
feature_citation_id TEXT ,
feature_identifier TEXT ,
feature_name TEXT ,
feature_software_id TEXT ,
feature_type ENUM_pdbx_feature_sequence_range_feature_type ,
seq_range_id TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from pdbx_helical_symmetryType)
-- Data items in the PDBX_HELICAL_SYMMETRY category record details about the helical symmetry group associated with this entry. Example 1 - 1 no 1 35 6.10 131.84
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_helical_symmetry_dyad_axis CASCADE;
CREATE TYPE ENUM_pdbx_helical_symmetry_dyad_axis AS ENUM ( 'no', 'yes' );
CREATE TABLE pdbx_helical_symmetry (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:minInclusive="1"
circular_symmetry INTEGER CHECK ( circular_symmetry >= 1 ) ,
dyad_axis ENUM_pdbx_helical_symmetry_dyad_axis ,
-- xsd:restriction/xsd:minInclusive="1"
n_subunits_divisor INTEGER CHECK ( n_subunits_divisor >= 1 ) ,
-- xsd:restriction/xsd:minInclusive="1"
number_of_operations INTEGER CHECK ( number_of_operations >= 1 ) ,
-- omit an attribute having a fixed value: @units="angstroms"
rise_per_n_subunits DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
rotation_per_n_subunits DECIMAL ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from pdbx_helical_symmetry_depositor_infoType)
-- Data items in the PDBX_HELICAL_SYMMETRY_DEPOSITOR_INFO category capture depositor provided information related to the archival cateogory PDBX_HELICAL_SYMMETRY. Example 1 - 1 no 1 35 6.10 131.84
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_helical_symmetry_depositor_info_dyad_axis CASCADE;
CREATE TYPE ENUM_pdbx_helical_symmetry_depositor_info_dyad_axis AS ENUM ( 'no', 'yes' );
DROP TYPE IF EXISTS ENUM_pdbx_helical_symmetry_depositor_info_status_flag CASCADE;
CREATE TYPE ENUM_pdbx_helical_symmetry_depositor_info_status_flag AS ENUM ( 'Y', 'N' );
CREATE TABLE pdbx_helical_symmetry_depositor_info (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:minInclusive="1"
circular_symmetry INTEGER CHECK ( circular_symmetry >= 1 ) ,
dyad_axis ENUM_pdbx_helical_symmetry_depositor_info_dyad_axis ,
-- xsd:restriction/xsd:minInclusive="1"
n_subunits_divisor INTEGER CHECK ( n_subunits_divisor >= 1 ) ,
-- xsd:restriction/xsd:minInclusive="1"
number_of_operations INTEGER CHECK ( number_of_operations >= 1 ) ,
-- omit an attribute having a fixed value: @units="angstroms"
rise_per_n_subunits DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
rotation_per_n_subunits DECIMAL ,
status_flag ENUM_pdbx_helical_symmetry_depositor_info_status_flag ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from pdbx_hybridType)
-- 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 G01 C02 A R G01 C02 B R G03 T04 A05 T06 A07 C08 G09 C10 A D G03 T04 A05 T06 A07 C08 G09 C10 B D
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_hybrid (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
residue_names TEXT ,
strand_id TEXT ,
sugar_name TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from pdbx_inhibitor_infoType)
-- 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 ... N-ACETYL-DEOXYTHYMIDINE 1
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_inhibitor_info (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
name TEXT ,
num_per_asym_unit INTEGER ,
-- ATTRIBUTE
id INTEGER NOT NULL
);
--
-- (quoted from pdbx_initial_refinement_modelType)
-- Data items in the pdbx_initial_refinement_model record the starting model(s) used in structure determination. Example 1 - hypothetical example 3LTQ 1 PDB experimental model
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_initial_refinement_model_source_name CASCADE;
CREATE TYPE ENUM_pdbx_initial_refinement_model_source_name AS ENUM ( 'PDB', 'AlphaFold', 'Robetta', 'RoseTTAFold', 'ModelArchive', 'SwissModel', 'Modeller', 'ITasser', 'PDB-Dev', 'PHYRE', 'InsightII', 'Other' );
DROP TYPE IF EXISTS ENUM_pdbx_initial_refinement_model_type CASCADE;
CREATE TYPE ENUM_pdbx_initial_refinement_model_type AS ENUM ( 'in silico model', 'experimental model', 'integrative model', 'other' );
CREATE TABLE pdbx_initial_refinement_model (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
accession_code TEXT ,
details TEXT ,
entity_id_list TEXT ,
source_name ENUM_pdbx_initial_refinement_model_source_name ,
type ENUM_pdbx_initial_refinement_model_type ,
-- ATTRIBUTE
id INTEGER NOT NULL
);
--
-- (quoted from pdbx_investigationType)
-- The PDBX_INVESTIGATION category provides a information of an investigation associated with this file. Example 1 FRAG_001 PDB Fragment Screening
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_investigation_resource_name CASCADE;
CREATE TYPE ENUM_pdbx_investigation_resource_name AS ENUM ( 'PDB', 'BMRB', 'EMDB' );
DROP TYPE IF EXISTS ENUM_pdbx_investigation_type CASCADE;
CREATE TYPE ENUM_pdbx_investigation_type AS ENUM ( 'Fragment Screening', 'Crystallization Screening' );
CREATE TABLE pdbx_investigation (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
resource_accession TEXT ,
resource_name ENUM_pdbx_investigation_resource_name ,
type ENUM_pdbx_investigation_type ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from pdbx_ion_infoType)
-- 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 MG 3
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_ion_info (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
name TEXT ,
numb_per_asym_unit INTEGER ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from pdbx_linked_entity_instance_listType)
-- Data items in the PDBX_LINKED_ENTITY_INSTANCE_LIST category identify instance molecules represented as linked entities within an entry. Example 1 -
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_linked_entity_instance_list (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- ATTRIBUTE
asym_id TEXT NOT NULL ,
-- ATTRIBUTE
instance_id INTEGER NOT NULL ,
-- ATTRIBUTE
linked_entity_id TEXT NOT NULL
);
--
-- (quoted from pdbx_linked_entity_link_listType)
-- Data items in the PDBX_LINKED_ENTITY_LINK_LIST category give details about the linkages with molecules represented as linked entities. Example 1 - quinoxaline N C DSN QUI 1 2 1 2 1 PN single N C DSN QUI 1 3 1 3 5 PN single
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_linked_entity_link_list_link_class CASCADE;
CREATE TYPE ENUM_pdbx_linked_entity_link_list_link_class AS ENUM ( 'PP', 'PN', 'NP', 'NN' );
DROP TYPE IF EXISTS ENUM_pdbx_linked_entity_link_list_value_order CASCADE;
CREATE TYPE ENUM_pdbx_linked_entity_link_list_value_order AS ENUM ( 'sing', 'doub', 'trip', 'quad', 'arom', 'poly', 'delo', 'pi' );
CREATE TABLE pdbx_linked_entity_link_list (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
atom_id_1 TEXT ,
atom_id_2 TEXT ,
comp_id_1 TEXT ,
comp_id_2 TEXT ,
component_1 INTEGER ,
component_2 INTEGER ,
details TEXT ,
entity_id_1 TEXT ,
entity_id_2 TEXT ,
entity_seq_num_1 INTEGER ,
entity_seq_num_2 INTEGER ,
link_class ENUM_pdbx_linked_entity_link_list_link_class ,
value_order ENUM_pdbx_linked_entity_link_list_value_order ,
-- ATTRIBUTE
link_id INTEGER NOT NULL ,
-- ATTRIBUTE
linked_entity_id TEXT NOT NULL
);
--
-- (quoted from pdbx_missing_atom_nonpolyType)
-- 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_missing_atom_nonpoly (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
atom_name TEXT ,
"auth_PDB_insert_id" TEXT ,
auth_asym_id TEXT ,
auth_comp_id TEXT ,
auth_seq_id TEXT ,
label_asym_id TEXT ,
label_comp_id TEXT ,
model_id INTEGER ,
-- ATTRIBUTE
id INTEGER NOT NULL
);
--
-- (quoted from pdbx_missing_atom_polyType)
-- Data items in the PDBX_MISSING_ATOM_POLY category lists atoms missing in polymer residues. This is a completely derived category. Do not edit.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_missing_atom_poly (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
atom_name TEXT ,
"auth_PDB_insert_id" TEXT ,
auth_asym_id TEXT ,
auth_comp_id TEXT ,
auth_seq_id TEXT ,
label_asym_id TEXT ,
label_comp_id TEXT ,
label_seq_id INTEGER ,
model_id INTEGER ,
-- ATTRIBUTE
id INTEGER NOT NULL
);
--
-- (quoted from pdbx_missing_residue_listType)
-- Provides a place-holder for PDB REMARK 465 data.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_missing_residue_list (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
label_seq_id INTEGER ,
pdb_insertion_code TEXT ,
pdb_model_id INTEGER ,
-- ATTRIBUTE
pdb_chain_id TEXT NOT NULL ,
-- ATTRIBUTE
pdb_residue_name TEXT NOT NULL ,
-- ATTRIBUTE
pdb_residue_number TEXT NOT NULL
);
--
-- (quoted from pdbx_modification_featureType)
-- 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. B CYS 46 Disulfide bridge SG B CYS 46 A CYS 46 SG A CYS 46 1_555 1_555 A SEP 65 Named protein modification A SEP 65 SER 1_555 SEP 1 1_555 Phosphorylation B SEP 65 Named protein modification B SEP 65 SER 1_555 SEP 1 1_555 Phosphorylation An example of the category in an entry that contains a two cysteine hydroxylation modification sites and two palmitoylation modification sites. C CSO 32 Named protein modification C CSO 32 CYS 1_555 CSO 1 1_555 Hydroxylation D CSO 32 Named protein modification D CSO 32 CYS 1_555 CSO 1 1_555 Hydroxylation A PLM 1068 Lipid/lipid-like C1 E PLM A CYS 68 CYS SG A CYS 82 1_555 PLM 6 1_555 Palmitoylation B PLM 1068 Lipid/lipid-like C1 F PLM B CYS 68 CYS SG B CYS 82 1_555 PLM 6 1_555 Palmitoylation
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_modification_feature_biological_function CASCADE;
CREATE TYPE ENUM_pdbx_modification_feature_biological_function AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_pdbx_modification_feature_category CASCADE;
CREATE TYPE ENUM_pdbx_modification_feature_category AS ENUM ( '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' );
DROP TYPE IF EXISTS ENUM_pdbx_modification_feature_type CASCADE;
CREATE TYPE ENUM_pdbx_modification_feature_type AS ENUM ( '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' );
CREATE TABLE pdbx_modification_feature (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"PDB_ins_code" TEXT ,
auth_asym_id TEXT ,
auth_comp_id TEXT ,
auth_seq_id TEXT ,
biological_function ENUM_pdbx_modification_feature_biological_function ,
biological_function_details TEXT ,
category ENUM_pdbx_modification_feature_category ,
comp_id_linking_atom TEXT ,
label_asym_id TEXT ,
label_comp_id TEXT ,
label_seq_id INTEGER ,
"modified_residue_PDB_ins_code" TEXT ,
modified_residue_auth_asym_id TEXT ,
modified_residue_auth_comp_id TEXT ,
modified_residue_auth_seq_id TEXT ,
modified_residue_id TEXT ,
modified_residue_id_linking_atom TEXT ,
modified_residue_label_asym_id TEXT ,
modified_residue_label_comp_id TEXT ,
modified_residue_label_seq_id INTEGER ,
modified_residue_symmetry TEXT ,
ref_comp_id TEXT ,
ref_pcm_id INTEGER ,
symmetry TEXT ,
type ENUM_pdbx_modification_feature_type ,
-- ATTRIBUTE
ordinal INTEGER NOT NULL
);
--
-- (quoted from pdbx_moleculeType)
-- Data items in the PDBX_MOLECULE category identify reference molecules within a PDB entry. Example 1 -
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_molecule (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
linked_entity_id TEXT ,
-- ATTRIBUTE
asym_id TEXT NOT NULL ,
-- ATTRIBUTE
instance_id INTEGER NOT NULL ,
-- ATTRIBUTE
prd_id TEXT NOT NULL
);
--
-- (quoted from pdbx_molecule_featuresType)
-- Data items in the PDBX_MOLECULE_FEATURES category record features of molecules within a PDB entry. Example 1 - polypeptide antibiotic Actinomycin D Antitumor Antibiotic
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_molecule_features_class CASCADE;
CREATE TYPE ENUM_pdbx_molecule_features_class AS ENUM ( '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' );
DROP TYPE IF EXISTS ENUM_pdbx_molecule_features_type CASCADE;
CREATE TYPE ENUM_pdbx_molecule_features_type AS ENUM ( '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' );
CREATE TABLE pdbx_molecule_features (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
class ENUM_pdbx_molecule_features_class ,
details TEXT ,
name TEXT ,
type ENUM_pdbx_molecule_features_type ,
-- ATTRIBUTE
prd_id TEXT NOT NULL
);
--
-- (quoted from pdbx_molecule_features_depositor_infoType)
-- Data items in the PDBX_MOLECULE_FEATURES_DEPOSITOR_INFO category capture depositor provided information related to the archival cateogory PDBX_MOLECULE_FEATURES. Example 1 - polypeptide antibiotic Actinomycin D Antitumor Antibiotic
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_molecule_features_depositor_info_class CASCADE;
CREATE TYPE ENUM_pdbx_molecule_features_depositor_info_class AS ENUM ( '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' );
DROP TYPE IF EXISTS ENUM_pdbx_molecule_features_depositor_info_type CASCADE;
CREATE TYPE ENUM_pdbx_molecule_features_depositor_info_type AS ENUM ( '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' );
CREATE TABLE pdbx_molecule_features_depositor_info (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
class ENUM_pdbx_molecule_features_depositor_info_class ,
details TEXT ,
name TEXT ,
type ENUM_pdbx_molecule_features_depositor_info_type ,
-- ATTRIBUTE
entity_id TEXT NOT NULL
);
--
-- (quoted from pdbx_na_strand_infoType)
-- 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 half 2 2
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_na_strand_info (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"fract_NA_strand_per_asym_unit" TEXT ,
"num_of_NA_strands_per_asym_unit" INTEGER ,
"num_of_NA_strands_per_biol_unit" INTEGER ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from pdbx_na_struct_keywdsType)
-- 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 B FLIPPED-OUT BASES, INTERMOLECULAR BASE TRIPLET DOUBLE HELIX
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_na_struct_keywds_conformation_type CASCADE;
CREATE TYPE ENUM_pdbx_na_struct_keywds_conformation_type AS ENUM ( 'A', 'B', 'Z', 'RH', 'U', 'T' );
DROP TYPE IF EXISTS ENUM_pdbx_na_struct_keywds_strand_description CASCADE;
CREATE TYPE ENUM_pdbx_na_struct_keywds_strand_description AS ENUM ( 'DOUBLE HELIX', 'TRIPLE HELIX', 'QUADRUPLE HELIX', 'SINGLE STRAND' );
CREATE TABLE pdbx_na_struct_keywds (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
conformation_type ENUM_pdbx_na_struct_keywds_conformation_type ,
special_feature TEXT ,
strand_description ENUM_pdbx_na_struct_keywds_strand_description ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from pdbx_nmr_assigned_chem_shift_listType)
-- Items in the assigned_chem_shift_list category provide information about a list of reported assigned chemical shift values.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_nmr_assigned_chem_shift_list (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"chem_shift_13C_err" DECIMAL ,
"chem_shift_15N_err" DECIMAL ,
"chem_shift_19F_err" DECIMAL ,
"chem_shift_1H_err" DECIMAL ,
"chem_shift_2H_err" DECIMAL ,
"chem_shift_31P_err" DECIMAL ,
chem_shift_reference_id INTEGER ,
conditions_id INTEGER ,
conditions_label TEXT ,
data_file_name TEXT ,
details TEXT ,
error_derivation_method TEXT ,
label TEXT ,
-- ATTRIBUTE
entry_id TEXT NOT NULL ,
-- ATTRIBUTE
id INTEGER NOT NULL
);
--
-- (quoted from pdbx_nmr_chem_shift_experimentType)
-- 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_nmr_chem_shift_experiment_sample_state CASCADE;
CREATE TYPE ENUM_pdbx_nmr_chem_shift_experiment_sample_state AS ENUM ( 'isotropic', 'anisotropic' );
CREATE TABLE pdbx_nmr_chem_shift_experiment (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
experiment_name TEXT ,
sample_state ENUM_pdbx_nmr_chem_shift_experiment_sample_state ,
solution_id INTEGER ,
-- ATTRIBUTE
assigned_chem_shift_list_id INTEGER NOT NULL ,
-- ATTRIBUTE
entry_id TEXT NOT NULL ,
-- ATTRIBUTE
experiment_id INTEGER NOT NULL
);
--
-- (quoted from pdbx_nmr_chem_shift_refType)
-- 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 methyl protons ppm 0.000 1.00000000 external direct methyl protons ppm 0.000 0.251449530 external indirect methyl protons ppm 0.000 0.101329118 external indirect
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_nmr_chem_shift_ref_atom_group CASCADE;
CREATE TYPE ENUM_pdbx_nmr_chem_shift_ref_atom_group AS ENUM ( 'carbonyl carbon', 'fluorine', 'methyl carbon', 'methyl carbons', 'methyl protons', 'methylene carbons', 'methylene protons', 'nitrogen', 'protons', 'phosphorus' );
DROP TYPE IF EXISTS ENUM_pdbx_nmr_chem_shift_ref_chem_shift_units CASCADE;
CREATE TYPE ENUM_pdbx_nmr_chem_shift_ref_chem_shift_units AS ENUM ( 'ppm', 'Hz' );
DROP TYPE IF EXISTS ENUM_pdbx_nmr_chem_shift_ref_external_ref_axis CASCADE;
CREATE TYPE ENUM_pdbx_nmr_chem_shift_ref_external_ref_axis AS ENUM ( 'parallel', 'perpendicular' );
DROP TYPE IF EXISTS ENUM_pdbx_nmr_chem_shift_ref_external_ref_loc CASCADE;
CREATE TYPE ENUM_pdbx_nmr_chem_shift_ref_external_ref_loc AS ENUM ( '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 tu', 'separate tube (no insert) not similar to the experimental sampl', 'other' );
DROP TYPE IF EXISTS ENUM_pdbx_nmr_chem_shift_ref_external_ref_sample_geometry CASCADE;
CREATE TYPE ENUM_pdbx_nmr_chem_shift_ref_external_ref_sample_geometry AS ENUM ( 'cylindrical', 'spherical', 'other' );
DROP TYPE IF EXISTS ENUM_pdbx_nmr_chem_shift_ref_ref_method CASCADE;
CREATE TYPE ENUM_pdbx_nmr_chem_shift_ref_ref_method AS ENUM ( 'internal', 'external', 'na' );
DROP TYPE IF EXISTS ENUM_pdbx_nmr_chem_shift_ref_ref_type CASCADE;
CREATE TYPE ENUM_pdbx_nmr_chem_shift_ref_ref_type AS ENUM ( 'direct', 'indirect' );
DROP TYPE IF EXISTS ENUM_pdbx_nmr_chem_shift_ref_mol_common_name CASCADE;
CREATE TYPE ENUM_pdbx_nmr_chem_shift_ref_mol_common_name AS ENUM ( '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' );
CREATE TABLE pdbx_nmr_chem_shift_ref (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
atom_group ENUM_pdbx_nmr_chem_shift_ref_atom_group ,
chem_shift_units ENUM_pdbx_nmr_chem_shift_ref_chem_shift_units ,
chem_shift_val DECIMAL ,
correction_val DECIMAL ,
external_ref_axis ENUM_pdbx_nmr_chem_shift_ref_external_ref_axis ,
external_ref_loc ENUM_pdbx_nmr_chem_shift_ref_external_ref_loc ,
external_ref_sample_geometry ENUM_pdbx_nmr_chem_shift_ref_external_ref_sample_geometry ,
indirect_shift_ratio DECIMAL ,
rank TEXT ,
ref_correction_type TEXT ,
ref_method ENUM_pdbx_nmr_chem_shift_ref_ref_method ,
ref_type ENUM_pdbx_nmr_chem_shift_ref_ref_type ,
solvent TEXT ,
-- ATTRIBUTE
atom_isotope_number INTEGER NOT NULL ,
-- ATTRIBUTE
atom_type TEXT NOT NULL ,
-- ATTRIBUTE
chem_shift_reference_id INTEGER NOT NULL ,
-- ATTRIBUTE
entry_id TEXT NOT NULL ,
-- ATTRIBUTE
mol_common_name ENUM_pdbx_nmr_chem_shift_ref_mol_common_name NOT NULL
);
--
-- (quoted from pdbx_nmr_chem_shift_referenceType)
-- Items in the chem_shift_reference category define a set of chemical shift referencing parameters. Example 1 External DSS sample chemical_shift_reference_
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_nmr_chem_shift_reference_carbon_shifts_flag CASCADE;
CREATE TYPE ENUM_pdbx_nmr_chem_shift_reference_carbon_shifts_flag AS ENUM ( 'no', 'yes', 'yes with IUPAC referencing' );
DROP TYPE IF EXISTS ENUM_pdbx_nmr_chem_shift_reference_nitrogen_shifts_flag CASCADE;
CREATE TYPE ENUM_pdbx_nmr_chem_shift_reference_nitrogen_shifts_flag AS ENUM ( 'no', 'yes', 'yes with IUPAC referencing' );
DROP TYPE IF EXISTS ENUM_pdbx_nmr_chem_shift_reference_other_shifts_flag CASCADE;
CREATE TYPE ENUM_pdbx_nmr_chem_shift_reference_other_shifts_flag AS ENUM ( 'no', 'yes' );
DROP TYPE IF EXISTS ENUM_pdbx_nmr_chem_shift_reference_phosphorus_shifts_flag CASCADE;
CREATE TYPE ENUM_pdbx_nmr_chem_shift_reference_phosphorus_shifts_flag AS ENUM ( 'no', 'yes', 'yes with IUPAC referencing' );
DROP TYPE IF EXISTS ENUM_pdbx_nmr_chem_shift_reference_proton_shifts_flag CASCADE;
CREATE TYPE ENUM_pdbx_nmr_chem_shift_reference_proton_shifts_flag AS ENUM ( 'no', 'yes', 'yes with IUPAC referencing' );
CREATE TABLE pdbx_nmr_chem_shift_reference (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
carbon_shifts_flag ENUM_pdbx_nmr_chem_shift_reference_carbon_shifts_flag ,
details TEXT ,
label TEXT ,
nitrogen_shifts_flag ENUM_pdbx_nmr_chem_shift_reference_nitrogen_shifts_flag ,
other_shifts_flag ENUM_pdbx_nmr_chem_shift_reference_other_shifts_flag ,
phosphorus_shifts_flag ENUM_pdbx_nmr_chem_shift_reference_phosphorus_shifts_flag ,
proton_shifts_flag ENUM_pdbx_nmr_chem_shift_reference_proton_shifts_flag ,
-- ATTRIBUTE
entry_id TEXT NOT NULL ,
-- ATTRIBUTE
id INTEGER NOT NULL
);
--
-- (quoted from pdbx_nmr_chem_shift_softwareType)
-- Items in the chem_shift_software category provide pointers to the software category and methods category.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_nmr_chem_shift_software (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
software_label TEXT ,
-- ATTRIBUTE
assigned_chem_shift_list_id INTEGER NOT NULL ,
-- ATTRIBUTE
entry_id TEXT NOT NULL ,
-- ATTRIBUTE
software_id INTEGER NOT NULL
);
--
-- (quoted from pdbx_nmr_computingType)
-- 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. UXNMR 940501.3 FELIX 1.1
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_nmr_computing_collection CASCADE;
CREATE TYPE ENUM_pdbx_nmr_computing_collection AS ENUM ( 'XWINNMR', 'UXNMR', 'VNMR' );
DROP TYPE IF EXISTS ENUM_pdbx_nmr_computing_data_analysis CASCADE;
CREATE TYPE ENUM_pdbx_nmr_computing_data_analysis AS ENUM ( 'ANSIG', 'AURELIA' );
DROP TYPE IF EXISTS ENUM_pdbx_nmr_computing_iterative_relaxation_matrix CASCADE;
CREATE TYPE ENUM_pdbx_nmr_computing_iterative_relaxation_matrix AS ENUM ( 'IRMA', 'CORMA', 'MARDIGRAS', 'X-PLOR' );
DROP TYPE IF EXISTS ENUM_pdbx_nmr_computing_processing CASCADE;
CREATE TYPE ENUM_pdbx_nmr_computing_processing AS ENUM ( 'UXNMR', 'XWINNMR', 'FELIX', 'FELIX95', 'FELIX98', 'NMRPipe', 'AZARA', 'FT_NMR' );
DROP TYPE IF EXISTS ENUM_pdbx_nmr_computing_refinement CASCADE;
CREATE TYPE ENUM_pdbx_nmr_computing_refinement AS ENUM ( 'X-PLOR', 'DISCOVER', 'GROMOS', 'CHARMM', 'SA' );
DROP TYPE IF EXISTS ENUM_pdbx_nmr_computing_structure_solution CASCADE;
CREATE TYPE ENUM_pdbx_nmr_computing_structure_solution AS ENUM ( 'X-PLOR', 'DIANA', 'DYANA', 'DSPACE', 'DISGEO', 'DGII', 'DISMAN', 'DINOSAUR' );
CREATE TABLE pdbx_nmr_computing (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
collection ENUM_pdbx_nmr_computing_collection ,
collection_version TEXT ,
data_analysis ENUM_pdbx_nmr_computing_data_analysis ,
data_analysis_version TEXT ,
iterative_relaxation_matrix ENUM_pdbx_nmr_computing_iterative_relaxation_matrix ,
iterative_relaxation_matrix_version TEXT ,
processing ENUM_pdbx_nmr_computing_processing ,
processing_version TEXT ,
refinement ENUM_pdbx_nmr_computing_refinement ,
refinement_version TEXT ,
structure_solution ENUM_pdbx_nmr_computing_structure_solution ,
structure_solution_version TEXT ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from pdbx_nmr_constraint_fileType)
-- 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_nmr_constraint_file_constraint_subtype CASCADE;
CREATE TYPE ENUM_pdbx_nmr_constraint_file_constraint_subtype AS ENUM ( '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' );
DROP TYPE IF EXISTS ENUM_pdbx_nmr_constraint_file_constraint_type CASCADE;
CREATE TYPE ENUM_pdbx_nmr_constraint_file_constraint_type AS ENUM ( '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' );
CREATE TABLE pdbx_nmr_constraint_file (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:minInclusive="0"
constraint_number INTEGER CHECK ( constraint_number >= 0 ) ,
id INTEGER ,
software_name TEXT ,
software_ordinal INTEGER ,
-- ATTRIBUTE
constraint_filename TEXT NOT NULL ,
-- ATTRIBUTE
constraint_subtype ENUM_pdbx_nmr_constraint_file_constraint_subtype NOT NULL ,
-- ATTRIBUTE
constraint_type ENUM_pdbx_nmr_constraint_file_constraint_type NOT NULL ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from pdbx_nmr_constraintsType)
-- 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. 4458 1144 1356 1004 272 96
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_nmr_constraints (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"NA_alpha-angle_constraints_total_count" INTEGER ,
"NA_beta-angle_constraints_total_count" INTEGER ,
"NA_chi-angle_constraints_total_count" INTEGER ,
"NA_delta-angle_constraints_total_count" INTEGER ,
"NA_epsilon-angle_constraints_total_count" INTEGER ,
"NA_gamma-angle_constraints_total_count" INTEGER ,
"NA_other-angle_constraints_total_count" INTEGER ,
"NA_sugar_pucker_constraints_total_count" INTEGER ,
"NOE_constraints_total" INTEGER ,
"NOE_interentity_total_count" INTEGER ,
"NOE_interproton_distance_evaluation" TEXT ,
"NOE_intraresidue_total_count" INTEGER ,
"NOE_long_range_total_count" INTEGER ,
"NOE_medium_range_total_count" INTEGER ,
"NOE_motional_averaging_correction" TEXT ,
"NOE_pseudoatom_corrections" TEXT ,
"NOE_sequential_total_count" INTEGER ,
disulfide_bond_constraints_total_count INTEGER ,
hydrogen_bond_constraints_total_count INTEGER ,
protein_chi_angle_constraints_total_count INTEGER ,
protein_other_angle_constraints_total_count INTEGER ,
protein_phi_angle_constraints_total_count INTEGER ,
protein_psi_angle_constraints_total_count INTEGER ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from pdbx_nmr_detailsType)
-- Experimental details of the NMR study that have not been described elsewhere in this deposition.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_nmr_details (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
text TEXT ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from pdbx_nmr_ensembleType)
-- 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. structures with the least restraint violations 40 20 1
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_nmr_ensemble (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
average_constraint_violations_per_residue INTEGER ,
average_constraints_per_residue INTEGER ,
-- omit an attribute having a fixed value: @units="angstroms"
average_distance_constraint_violation DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
average_torsion_angle_constraint_violation DECIMAL ,
conformer_selection_criteria TEXT ,
-- xsd:restriction/xsd:minInclusive="0"
conformers_calculated_total_number INTEGER CHECK ( conformers_calculated_total_number >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
conformers_submitted_total_number INTEGER CHECK ( conformers_submitted_total_number >= 0 ) ,
distance_constraint_violation_method TEXT ,
-- omit an attribute having a fixed value: @units="angstroms"
maximum_distance_constraint_violation DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms"
maximum_lower_distance_constraint_violation DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
maximum_torsion_angle_constraint_violation DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms"
maximum_upper_distance_constraint_violation DECIMAL ,
-- xsd:restriction/xsd:minInclusive="0"
representative_conformer INTEGER CHECK ( representative_conformer >= 0 ) ,
torsion_angle_constraint_violation_method TEXT ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from pdbx_nmr_ensemble_rmsType)
-- 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 . all heavy atoms A A 0.22 0.06 5 69
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_nmr_ensemble_rms_atom_type CASCADE;
CREATE TYPE ENUM_pdbx_nmr_ensemble_rms_atom_type AS ENUM ( 'backbone heavy atoms', 'side chain heavy atoms', 'all heavy atoms', 'all atoms', 'all backbone atoms' );
CREATE TABLE pdbx_nmr_ensemble_rms (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
atom_type ENUM_pdbx_nmr_ensemble_rms_atom_type ,
-- omit an attribute having a fixed value: @units="degrees"
bond_angle_rms_dev DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
bond_angle_rms_dev_error DECIMAL ,
chain_range_begin TEXT ,
chain_range_end TEXT ,
coord_average_rmsd_method TEXT ,
-- omit an attribute having a fixed value: @units="angstroms"
covalent_bond_rms_dev DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms"
covalent_bond_rms_dev_error DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
dihedral_angles_rms_dev DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
dihedral_angles_rms_dev_error DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms"
distance_rms_dev DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms"
distance_rms_dev_error DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
improper_torsion_angle_rms_dev DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
improper_torsion_angle_rms_dev_error DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms"
peptide_planarity_rms_dev DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms"
peptide_planarity_rms_dev_error DECIMAL ,
residue_range_begin INTEGER ,
residue_range_end INTEGER ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from pdbx_nmr_exptlType)
-- 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. 3D_15N-separated_NOESY 3D_13C-separated_NOESY 4D_13C/15N-separated_NOESY 4D_13C-separated_NOESY 3D_15N-separated_ROESY 3D_13C-separated_ROESY
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_nmr_exptl_sample_state CASCADE;
CREATE TYPE ENUM_pdbx_nmr_exptl_sample_state AS ENUM ( 'isotropic', 'anisotropic' );
CREATE TABLE pdbx_nmr_exptl (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
sample_state ENUM_pdbx_nmr_exptl_sample_state ,
spectrometer_id INTEGER ,
type TEXT ,
-- ATTRIBUTE
conditions_id TEXT NOT NULL ,
-- ATTRIBUTE
experiment_id TEXT NOT NULL ,
-- ATTRIBUTE
solution_id TEXT NOT NULL
);
--
-- (quoted from pdbx_nmr_exptl_sampleType)
-- 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. 2 mM U-15N,13C 90 % 10 % 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. 1 mM U-50% 15N 90 % 10 %
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_nmr_exptl_sample_concentration_units CASCADE;
CREATE TYPE ENUM_pdbx_nmr_exptl_sample_concentration_units AS ENUM ( '%', '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' );
CREATE TABLE pdbx_nmr_exptl_sample (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:minInclusive="0"
concentration DECIMAL CHECK ( concentration >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
concentration_err DECIMAL CHECK ( concentration_err >= 0 ) ,
concentration_range TEXT ,
concentration_units ENUM_pdbx_nmr_exptl_sample_concentration_units ,
isotopic_labeling TEXT ,
-- ATTRIBUTE
component TEXT NOT NULL ,
-- ATTRIBUTE
solution_id TEXT NOT NULL
);
--
-- (quoted from pdbx_nmr_exptl_sample_conditionsType)
-- 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. 25mM NaCl 7 ambient 298 25mM NaCl 3 ambient 298
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_nmr_exptl_sample_conditions_ionic_strength_units CASCADE;
CREATE TYPE ENUM_pdbx_nmr_exptl_sample_conditions_ionic_strength_units AS ENUM ( 'M', 'mM', 'Not defined' );
DROP TYPE IF EXISTS ENUM_pdbx_nmr_exptl_sample_conditions_pH_units CASCADE;
CREATE TYPE ENUM_pdbx_nmr_exptl_sample_conditions_pH_units AS ENUM ( 'pH', 'pD', 'pH*', 'Not defined' );
DROP TYPE IF EXISTS ENUM_pdbx_nmr_exptl_sample_conditions_temperature_units CASCADE;
CREATE TYPE ENUM_pdbx_nmr_exptl_sample_conditions_temperature_units AS ENUM ( 'K', 'C', 'Not defined' );
CREATE TABLE pdbx_nmr_exptl_sample_conditions (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
ionic_strength TEXT ,
ionic_strength_err DECIMAL ,
ionic_strength_units ENUM_pdbx_nmr_exptl_sample_conditions_ionic_strength_units ,
label TEXT ,
"pH" TEXT ,
"pH_err" DECIMAL ,
"pH_units" ENUM_pdbx_nmr_exptl_sample_conditions_pH_units ,
pressure TEXT ,
pressure_err DECIMAL ,
pressure_units TEXT ,
temperature TEXT ,
temperature_err DECIMAL ,
temperature_units ENUM_pdbx_nmr_exptl_sample_conditions_temperature_units ,
-- ATTRIBUTE
conditions_id TEXT NOT NULL
);
--
-- (quoted from pdbx_nmr_force_constantsType)
-- 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. 1000. kcal/mol/A**2 0.5 kcal/mol/ppm**2 7.5 kcal/mol/ppm**2 1. kcal/mol/Hz**2 30. kcal/mol/A**2 200. kcal/mol/rad**2 4. kcal/mol/A**4
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_nmr_force_constants_covalent_geom_angles_term_units CASCADE;
CREATE TYPE ENUM_pdbx_nmr_force_constants_covalent_geom_angles_term_units AS ENUM ( 'kcal/mol/rad**2', 'kJ/mol/rad**2', 'other' );
DROP TYPE IF EXISTS ENUM_pdbx_nmr_force_constants_covalent_geom_bond_term_units CASCADE;
CREATE TYPE ENUM_pdbx_nmr_force_constants_covalent_geom_bond_term_units AS ENUM ( 'kcal/mol/A**2', 'kJ/mol/nm**2', 'other' );
DROP TYPE IF EXISTS ENUM_pdbx_nmr_force_constants_covalent_geom_impropers_term_unit CASCADE;
CREATE TYPE ENUM_pdbx_nmr_force_constants_covalent_geom_impropers_term_unit AS ENUM ( 'kcal/mol/rad**2', 'kJ/mol/rad**2', 'other' );
DROP TYPE IF EXISTS ENUM_pdbx_nmr_force_constants_exptl_13C_shift_term_units CASCADE;
CREATE TYPE ENUM_pdbx_nmr_force_constants_exptl_13C_shift_term_units AS ENUM ( 'kcal/mol/ppm**2', 'kJ/mol/ppm**2', 'other' );
DROP TYPE IF EXISTS ENUM_pdbx_nmr_force_constants_exptl_1H_shift_term_units CASCADE;
CREATE TYPE ENUM_pdbx_nmr_force_constants_exptl_1H_shift_term_units AS ENUM ( 'kcal/mol/ppm**2', 'kJ/mol/ppm**2', 'other' );
DROP TYPE IF EXISTS ENUM_pdbx_nmr_force_constants_exptl_D_isotope_shift_term_units CASCADE;
CREATE TYPE ENUM_pdbx_nmr_force_constants_exptl_D_isotope_shift_term_units AS ENUM ( 'kcal/mol/ppb**2', 'kJ/mol/ppb**2', 'other' );
DROP TYPE IF EXISTS ENUM_pdbx_nmr_force_constants_exptl_J_coupling_term_units CASCADE;
CREATE TYPE ENUM_pdbx_nmr_force_constants_exptl_J_coupling_term_units AS ENUM ( 'kcal/mol/Hz**2', 'kJ/mol/Hz**2', 'other' );
DROP TYPE IF EXISTS ENUM_pdbx_nmr_force_constants_exptl_dipolar_coupling_term_units CASCADE;
CREATE TYPE ENUM_pdbx_nmr_force_constants_exptl_dipolar_coupling_term_units AS ENUM ( 'kcal/mol/Hz**2', 'kJ/mol/Hz**2', 'other' );
DROP TYPE IF EXISTS ENUM_pdbx_nmr_force_constants_exptl_distance_term_units CASCADE;
CREATE TYPE ENUM_pdbx_nmr_force_constants_exptl_distance_term_units AS ENUM ( 'kcal/mol/A**2', 'kJ/mol/nm**2', 'other' );
DROP TYPE IF EXISTS ENUM_pdbx_nmr_force_constants_exptl_torsion_angles_term_units CASCADE;
CREATE TYPE ENUM_pdbx_nmr_force_constants_exptl_torsion_angles_term_units AS ENUM ( 'kcal/mol/rad**2', 'kJ/mol/rad**2', 'author' );
DROP TYPE IF EXISTS ENUM_pdbx_nmr_force_constants_non_bonded_inter_radius_of_gyrati CASCADE;
CREATE TYPE ENUM_pdbx_nmr_force_constants_non_bonded_inter_radius_of_gyrati AS ENUM ( 'kcal/mol/ A**2', 'kJ/mol/ nm**4', 'other' );
DROP TYPE IF EXISTS ENUM_pdbx_nmr_force_constants_non_bonded_inter_van_der_Waals_te CASCADE;
CREATE TYPE ENUM_pdbx_nmr_force_constants_non_bonded_inter_van_der_Waals_te AS ENUM ( 'quartic', 'other' );
CREATE TABLE pdbx_nmr_force_constants (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
covalent_geom_angles_term DECIMAL ,
covalent_geom_angles_term_units ENUM_pdbx_nmr_force_constants_covalent_geom_angles_term_units ,
covalent_geom_bond_term DECIMAL ,
covalent_geom_bond_term_units ENUM_pdbx_nmr_force_constants_covalent_geom_bond_term_units ,
covalent_geom_impropers_term DECIMAL ,
covalent_geom_impropers_term_units ENUM_pdbx_nmr_force_constants_covalent_geom_impropers_term_unit ,
"exptl_13C_shift_term" DECIMAL ,
"exptl_13C_shift_term_units" ENUM_pdbx_nmr_force_constants_exptl_13C_shift_term_units ,
"exptl_1H_shift_term" DECIMAL ,
"exptl_1H_shift_term_units" ENUM_pdbx_nmr_force_constants_exptl_1H_shift_term_units ,
"exptl_D_isotope_shift_term" DECIMAL ,
"exptl_D_isotope_shift_term_units" ENUM_pdbx_nmr_force_constants_exptl_D_isotope_shift_term_units ,
"exptl_J_coupling_term" DECIMAL ,
"exptl_J_coupling_term_units" ENUM_pdbx_nmr_force_constants_exptl_J_coupling_term_units ,
exptl_dipolar_coupling_term DECIMAL ,
exptl_dipolar_coupling_term_units ENUM_pdbx_nmr_force_constants_exptl_dipolar_coupling_term_units ,
exptl_distance_term DECIMAL ,
exptl_distance_term_units ENUM_pdbx_nmr_force_constants_exptl_distance_term_units ,
exptl_torsion_angles_term DECIMAL ,
exptl_torsion_angles_term_units ENUM_pdbx_nmr_force_constants_exptl_torsion_angles_term_units ,
"non-bonded_inter_conf_db_potential_term" DECIMAL ,
"non-bonded_inter_radius_of_gyration_term" DECIMAL ,
"non-bonded_inter_radius_of_gyration_term_units" ENUM_pdbx_nmr_force_constants_non_bonded_inter_radius_of_gyrati ,
"non-bonded_inter_van_der_Waals_term" DECIMAL ,
"non-bonded_inter_van_der_Waals_term_type" ENUM_pdbx_nmr_force_constants_non_bonded_inter_van_der_Waals_te ,
"non-bonded_inter_van_der_Waals_term_units" ENUM_pdbx_nmr_force_constants_non_bonded_inter_van_der_Waals_te ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from pdbx_nmr_refineType)
-- Describe the method and details of the refinement of the deposited structure. This example is drawn from the MCP-1 structure. torsion angle dynamics
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_nmr_refine (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
method TEXT ,
-- ATTRIBUTE
entry_id TEXT NOT NULL ,
-- ATTRIBUTE
software_ordinal INTEGER NOT NULL
);
--
-- (quoted from pdbx_nmr_representativeType)
-- 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. 15 lowest energy
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_nmr_representative (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
conformer_id TEXT ,
selection_criteria TEXT ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from pdbx_nmr_sample_detailsType)
-- 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. 2 mM U-15N,13C, H2O 90 %, D2O 10 % MCP-1 1 mM U-50% 15N, MCP-1 1 mM U-50% 13C, H2O 90 %, D2O 10 % MCP-1 2 mM U-15N, H2O 90 %, D2O 10 % MCP-1
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_nmr_sample_details_type CASCADE;
CREATE TYPE ENUM_pdbx_nmr_sample_details_type AS ENUM ( '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' );
CREATE TABLE pdbx_nmr_sample_details (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
contents TEXT ,
details TEXT ,
label TEXT ,
solvent_system TEXT ,
type ENUM_pdbx_nmr_sample_details_type ,
-- ATTRIBUTE
solution_id TEXT NOT NULL
);
--
-- (quoted from pdbx_nmr_softwareType)
-- 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. Bruker collection UXNMR 940501.3 Hare processing FELIX 1.1 Kraulis data analysis ANSIG 3.0 Brunger structure calculation X-PLOR 3.8
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_nmr_software (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
authors TEXT ,
classification TEXT ,
details TEXT ,
name TEXT ,
version TEXT ,
-- ATTRIBUTE
ordinal INTEGER NOT NULL
);
--
-- (quoted from pdbx_nmr_software_taskType)
-- Items in the pdbx_nmr_software_task category provide information about software workflow in the NMR experiment.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_nmr_software_task_task CASCADE;
CREATE TYPE ENUM_pdbx_nmr_software_task_task AS ENUM ( 'collection', 'chemical shift assignment', 'chemical shift calculation', 'data analysis', 'geometry optimization', 'peak picking', 'processing', 'refinement', 'structure solution' );
CREATE TABLE pdbx_nmr_software_task (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- ATTRIBUTE
entry_id TEXT NOT NULL ,
-- ATTRIBUTE
software_ordinal INTEGER NOT NULL ,
-- ATTRIBUTE
task ENUM_pdbx_nmr_software_task_task NOT NULL
);
--
-- (quoted from pdbx_nmr_spectral_dimType)
-- Items in the spectral_dim category describe the parameters of each dimension in the NMR experiment used to generate the spectral peak list.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_nmr_spectral_dim_sweep_width_units CASCADE;
CREATE TYPE ENUM_pdbx_nmr_spectral_dim_sweep_width_units AS ENUM ( 'Hz', 'ppm' );
DROP TYPE IF EXISTS ENUM_pdbx_nmr_spectral_dim_under_sampling_type CASCADE;
CREATE TYPE ENUM_pdbx_nmr_spectral_dim_under_sampling_type AS ENUM ( 'aliased', 'folded', 'not observed' );
CREATE TABLE pdbx_nmr_spectral_dim (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
atom_isotope_number INTEGER ,
center_frequency_offset DECIMAL ,
encoded_source_dimension_id INTEGER ,
encoding_code TEXT ,
magnetization_linkage_id INTEGER ,
sweep_width DECIMAL ,
sweep_width_units ENUM_pdbx_nmr_spectral_dim_sweep_width_units ,
under_sampling_type ENUM_pdbx_nmr_spectral_dim_under_sampling_type ,
-- ATTRIBUTE
atom_type TEXT NOT NULL ,
-- ATTRIBUTE
entry_id TEXT NOT NULL ,
-- ATTRIBUTE
id INTEGER NOT NULL ,
-- ATTRIBUTE
spectral_peak_list_id INTEGER NOT NULL ,
-- ATTRIBUTE
spectral_region TEXT NOT NULL
);
--
-- (quoted from pdbx_nmr_spectral_peak_listType)
-- Items in the pdbx_nmr_spectral_peak_list category provide information about a list of reported spectral peak characteristic values.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_nmr_spectral_peak_list (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
conditions_id INTEGER ,
conditions_label TEXT ,
data_file_name TEXT ,
details TEXT ,
experiment_id INTEGER ,
label TEXT ,
number_of_spectral_dimensions INTEGER ,
solution_id INTEGER ,
text_data_format TEXT ,
-- ATTRIBUTE
entry_id TEXT NOT NULL ,
-- ATTRIBUTE
id INTEGER NOT NULL
);
--
-- (quoted from pdbx_nmr_spectral_peak_softwareType)
-- 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_nmr_spectral_peak_software (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- ATTRIBUTE
entry_id TEXT NOT NULL ,
-- ATTRIBUTE
software_id INTEGER NOT NULL ,
-- ATTRIBUTE
spectral_peak_list_id INTEGER NOT NULL
);
--
-- (quoted from pdbx_nmr_spectrometerType)
-- 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. 600 Bruker AMX 500 Bruker AMX
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_nmr_spectrometer (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
field_strength DECIMAL ,
manufacturer TEXT ,
model TEXT ,
name TEXT ,
type TEXT ,
-- ATTRIBUTE
spectrometer_id TEXT NOT NULL
);
--
-- (quoted from pdbx_nmr_systematic_chem_shift_offsetType)
-- 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_nmr_systematic_chem_shift_offset_atom_type CASCADE;
CREATE TYPE ENUM_pdbx_nmr_systematic_chem_shift_offset_atom_type AS ENUM ( 'amide protons', 'amide nitrogens', 'all nitrogen bonded protons', 'all nitrogens', 'all 1H', 'all 13C', 'all 15N', 'all 19F', 'all 31P' );
DROP TYPE IF EXISTS ENUM_pdbx_nmr_systematic_chem_shift_offset_type CASCADE;
CREATE TYPE ENUM_pdbx_nmr_systematic_chem_shift_offset_type AS ENUM ( 'TROSY offset', '2H isotope effect', '13C isotope effect', '15N isotope effect', 'SAIL isotope labeling' );
CREATE TABLE pdbx_nmr_systematic_chem_shift_offset (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
assigned_chem_shift_list_id INTEGER ,
atom_isotope_number INTEGER ,
atom_type ENUM_pdbx_nmr_systematic_chem_shift_offset_atom_type ,
entry_id TEXT ,
type ENUM_pdbx_nmr_systematic_chem_shift_offset_type ,
val DECIMAL ,
val_err DECIMAL ,
-- ATTRIBUTE
ordinal INTEGER NOT NULL
);
--
-- (quoted from pdbx_nmr_uploadType)
-- Items in the pdbx_nmr_upload category provide information about the data files uploaded by a depositor using the deposition system.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_nmr_upload_data_file_category CASCADE;
CREATE TYPE ENUM_pdbx_nmr_upload_data_file_category AS ENUM ( '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' );
DROP TYPE IF EXISTS ENUM_pdbx_nmr_upload_data_file_syntax CASCADE;
CREATE TYPE ENUM_pdbx_nmr_upload_data_file_syntax AS ENUM ( 'NMR-STAR 3.1', 'NMR-STAR 2.1', 'AMBER', 'XPLOR', 'TALOS', 'CYANA' );
CREATE TABLE pdbx_nmr_upload (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
data_file_category ENUM_pdbx_nmr_upload_data_file_category ,
data_file_name TEXT ,
data_file_syntax ENUM_pdbx_nmr_upload_data_file_syntax ,
-- ATTRIBUTE
data_file_id INTEGER NOT NULL ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from pdbx_nonpoly_schemeType)
-- The PDBX_NONPOLY_SCHEME category provides residue level nomenclature mapping for non-polymer entities. Example 1 - HOH 100 3 HOH HOH 100 C
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_nonpoly_scheme (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
auth_mon_id TEXT ,
auth_seq_num TEXT ,
entity_id TEXT ,
mon_id TEXT ,
pdb_ins_code TEXT ,
pdb_mon_id TEXT ,
pdb_seq_num TEXT ,
pdb_strand_id TEXT ,
-- ATTRIBUTE
asym_id TEXT NOT NULL ,
-- ATTRIBUTE
ndb_seq_num TEXT NOT NULL
);
--
-- (quoted from pdbx_nonstandard_listType)
-- 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. 3 1 27 1 49 3 50 3
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_nonstandard_list (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
auth_asym_id TEXT ,
auth_seq_id TEXT ,
ins_code TEXT ,
label_seq_num TEXT ,
number_atoms_nh INTEGER ,
-- ATTRIBUTE
id TEXT NOT NULL ,
-- ATTRIBUTE
label_asym_id TEXT NOT NULL ,
-- ATTRIBUTE
label_seq_id INTEGER NOT NULL
);
--
-- (quoted from pdbx_pdb_compndType)
-- This is a place holder for the PDB COMPND.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_pdb_compnd (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
text TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from pdbx_pdb_sourceType)
-- This is a place holder for the PDB SOURCE.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_pdb_source (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
text TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from pdbx_phasing_MAD_setType)
-- 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 0.000 0.000 2.00 22.60 5387 471 0.803 0.718 2.00 22.60 5365 469 0.658 0.500 2.00 22.60 5317 460 0.841 0.000 2.00 22.60 5278 0 0.649 0.000 2.00 22.60 5083 0 0.829 0.000 2.00 22.60 5329 0
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE "pdbx_phasing_MAD_set" (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"R_cullis" DECIMAL ,
"R_cullis_acentric" DECIMAL ,
"R_cullis_centric" DECIMAL ,
"R_kraut" DECIMAL ,
"R_kraut_acentric" DECIMAL ,
"R_kraut_centric" DECIMAL ,
d_res_high DECIMAL ,
d_res_low DECIMAL ,
fom DECIMAL ,
fom_acentric DECIMAL ,
fom_centric DECIMAL ,
loc DECIMAL ,
loc_acentric DECIMAL ,
loc_centric DECIMAL ,
number_of_sites INTEGER ,
power DECIMAL ,
power_acentric DECIMAL ,
power_centric DECIMAL ,
reflns INTEGER ,
reflns_acentric INTEGER ,
reflns_centric INTEGER ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from pdbx_phasing_MAD_set_shellType)
-- The same as category pdbx_phasing_MAD_set, but broken into shells. Example 1 - three wavelengths (SHARP example) 0.000 0.000 0.000 0.000 64 23 0.000 0.000 0.000 0.000 130 32 0.000 0.000 0.000 0.000 182 27 0.000 0.000 0.000 0.000 207 24 0.610 0.000 1.804 0.000 62 0 0.532 0.000 2.382 0.000 129 0 0.673 0.000 1.858 0.000 178 0 0.755 0.000 1.605 0.000 204 0
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE "pdbx_phasing_MAD_set_shell" (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"R_cullis" DECIMAL ,
"R_cullis_acentric" DECIMAL ,
"R_cullis_centric" DECIMAL ,
"R_kraut" DECIMAL ,
"R_kraut_acentric" DECIMAL ,
"R_kraut_centric" DECIMAL ,
fom DECIMAL ,
fom_acentric DECIMAL ,
fom_centric DECIMAL ,
loc DECIMAL ,
loc_acentric DECIMAL ,
loc_centric DECIMAL ,
power DECIMAL ,
power_acentric DECIMAL ,
power_centric DECIMAL ,
reflns INTEGER ,
reflns_acentric INTEGER ,
reflns_centric INTEGER ,
-- ATTRIBUTE
d_res_high DECIMAL NOT NULL ,
-- ATTRIBUTE
d_res_low DECIMAL NOT NULL ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from pdbx_phasing_MAD_set_siteType)
-- record the details (coordinates etc.) of anomalous scatters. Example 1 - anomalous scatters is Se 25.9407 -0.103471 17.4094 SE 15.2561 1 30.6534 6.62359 9.93063 SE 12.9102 1 -3.26506 15.5546 53.9529 SE 30.5239 1
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE "pdbx_phasing_MAD_set_site" (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"Cartn_x" DECIMAL ,
"Cartn_x_esd" DECIMAL ,
"Cartn_y" DECIMAL ,
"Cartn_y_esd" DECIMAL ,
"Cartn_z" DECIMAL ,
"Cartn_z_esd" DECIMAL ,
atom_type_symbol TEXT ,
b_iso DECIMAL ,
b_iso_esd DECIMAL ,
fract_x DECIMAL ,
fract_x_esd DECIMAL ,
fract_y DECIMAL ,
fract_y_esd DECIMAL ,
fract_z DECIMAL ,
fract_z_esd DECIMAL ,
occupancy DECIMAL ,
occupancy_esd DECIMAL ,
occupancy_iso DECIMAL ,
set_id TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from pdbx_phasing_MAD_shellType)
-- 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 - 0.886 0.641 64 23 0.863 0.642 132 32 0.842 0.737 182 27 0.789 0.682 209 24 0.772 0.633 246 27 0.752 0.700 260 31
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE "pdbx_phasing_MAD_shell" (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"R_cullis" DECIMAL ,
"R_cullis_acentric" DECIMAL ,
"R_cullis_centric" DECIMAL ,
"R_kraut" DECIMAL ,
"R_kraut_acentric" DECIMAL ,
"R_kraut_centric" DECIMAL ,
fom DECIMAL ,
fom_acentric DECIMAL ,
fom_centric DECIMAL ,
loc DECIMAL ,
loc_acentric DECIMAL ,
loc_centric DECIMAL ,
power DECIMAL ,
power_acentric DECIMAL ,
power_centric DECIMAL ,
reflns INTEGER ,
reflns_acentric DECIMAL ,
reflns_centric INTEGER ,
-- ATTRIBUTE
d_res_high DECIMAL NOT NULL ,
-- ATTRIBUTE
d_res_low DECIMAL NOT NULL
);
--
-- (quoted from pdbx_phasing_MRType)
-- Data items in the PDBX_PHASING_MR category record details about molecular replacement. Example 1 - molecular replacement example from program CNS. 0.586 3.8 4.0 13.0 15.0 real-space rotation search gerneral using PC-refinement= e2e2 0.3086 97.8 97.7 1.0 0
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE "pdbx_phasing_MR" (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"LL_gain_rotation" DECIMAL ,
"LL_gain_translation" DECIMAL ,
"R_factor" DECIMAL ,
"R_rigid_body" DECIMAL ,
"correlation_coeff_Fo_to_Fc" DECIMAL ,
"correlation_coeff_Io_to_Ic" DECIMAL ,
d_res_high_fit DECIMAL ,
d_res_high_rotation DECIMAL ,
d_res_high_translation DECIMAL ,
d_res_low_fit DECIMAL ,
d_res_low_rotation DECIMAL ,
d_res_low_translation DECIMAL ,
method_rotation TEXT ,
method_translation TEXT ,
model_details TEXT ,
native_set_id TEXT ,
packing DECIMAL ,
reflns_percent_rotation DECIMAL ,
reflns_percent_translation DECIMAL ,
"sigma_F_rotation" DECIMAL ,
"sigma_F_translation" DECIMAL ,
"sigma_I_rotation" DECIMAL ,
"sigma_I_translation" DECIMAL ,
zscore_rotation DECIMAL ,
zscore_translation DECIMAL ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from pdbx_phasing_dmType)
-- Data items in the PDBX_PHASING_DM category record details about density modification Example 1 - density modification from resolve 0.85 0.85 0.79 12486 11351 1135
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_phasing_dm (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
delta_phi_final DECIMAL ,
delta_phi_initial DECIMAL ,
fom DECIMAL ,
fom_acentric DECIMAL ,
fom_centric DECIMAL ,
mask_type TEXT ,
method TEXT ,
reflns INTEGER ,
reflns_acentric INTEGER ,
reflns_centric INTEGER ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from pdbx_phasing_dm_shellType)
-- Data items in the PDBX_PHASING_DM_SHELL category record details about density modification in resolution shell. Example 1 - density modification with shells 24.7 0.879 502 29.2 0.857 506 29.2 0.838 504 25.3 0.851 502 22.7 0.831 503
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_phasing_dm_shell (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
delta_phi_final DECIMAL ,
delta_phi_initial DECIMAL ,
fom DECIMAL ,
fom_acentric DECIMAL ,
fom_centric DECIMAL ,
reflns INTEGER ,
reflns_acentric INTEGER ,
reflns_centric INTEGER ,
-- ATTRIBUTE
d_res_high DECIMAL NOT NULL ,
-- ATTRIBUTE
d_res_low DECIMAL NOT NULL
);
--
-- (quoted from pdbx_point_symmetryType)
-- Data items in the PDBX_POINT_SYMMETRY category record details about the point symmetry group associated with this entry. Example 1 - 532 I
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_point_symmetry_Schoenflies_symbol CASCADE;
CREATE TYPE ENUM_pdbx_point_symmetry_Schoenflies_symbol AS ENUM ( 'I', 'O', 'T', 'C', 'D' );
CREATE TABLE pdbx_point_symmetry (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"H-M_notation" TEXT ,
"Schoenflies_symbol" ENUM_pdbx_point_symmetry_Schoenflies_symbol ,
-- xsd:restriction/xsd:minInclusive="1"
circular_symmetry INTEGER CHECK ( circular_symmetry >= 1 ) ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from pdbx_point_symmetry_depositor_infoType)
-- Data items in the PDBX_POINT_SYMMETRY_DEPOSITOR_INFO category capture depositor provided information related to the archival cateogory PDBX_POINT_SYMMETRY. Example 1 - 532 I
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_point_symmetry_depositor_info_Schoenflies_symbol CASCADE;
CREATE TYPE ENUM_pdbx_point_symmetry_depositor_info_Schoenflies_symbol AS ENUM ( 'I', 'O', 'T', 'C', 'D' );
DROP TYPE IF EXISTS ENUM_pdbx_point_symmetry_depositor_info_status_flag CASCADE;
CREATE TYPE ENUM_pdbx_point_symmetry_depositor_info_status_flag AS ENUM ( 'Y', 'N' );
CREATE TABLE pdbx_point_symmetry_depositor_info (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"H-M_notation" TEXT ,
"Schoenflies_symbol" ENUM_pdbx_point_symmetry_depositor_info_Schoenflies_symbol ,
-- xsd:restriction/xsd:minInclusive="1"
circular_symmetry INTEGER CHECK ( circular_symmetry >= 1 ) ,
status_flag ENUM_pdbx_point_symmetry_depositor_info_status_flag ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from pdbx_poly_seq_schemeType)
-- The PDBX_POLY_SEQ_SCHEME category provides residue level nomenclature mapping for polymer entities. Example 1 - based on NDB entry DDFB25 DC 1 1 DC 1 A DG 2 2 DG 2 A DT 3 3 DT 3 A DA 4 4 DA 4 A DC 5 5 DC 5 A DG 6 6 DG 6 A
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_poly_seq_scheme_hetero CASCADE;
CREATE TYPE ENUM_pdbx_poly_seq_scheme_hetero AS ENUM ( 'no', 'n', 'yes', 'y' );
CREATE TABLE pdbx_poly_seq_scheme (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
auth_mon_id TEXT ,
auth_seq_num TEXT ,
hetero ENUM_pdbx_poly_seq_scheme_hetero ,
ndb_seq_num INTEGER ,
pdb_ins_code TEXT ,
pdb_mon_id TEXT ,
pdb_seq_num TEXT ,
pdb_strand_id TEXT ,
-- ATTRIBUTE
asym_id TEXT NOT NULL ,
-- ATTRIBUTE
entity_id TEXT NOT NULL ,
-- ATTRIBUTE
mon_id TEXT NOT NULL ,
-- ATTRIBUTE
seq_id INTEGER NOT NULL
);
--
-- (quoted from pdbx_post_process_detailsType)
-- Data items in the PDBX_POST_PROCESS_DETAILS identify problems or errors encountered in the post-processing of this entry. The missing SEQRES record for chain B was added
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_post_process_details (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
seq_details TEXT ,
text TEXT ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from pdbx_post_process_statusType)
-- Data items in the PDBX_POST_PROCESS_DETAILS record the status of post-processed entries. 1998-10-22 1998-10-22 Fix ligand nomenclature
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_post_process_status_cycle_id CASCADE;
CREATE TYPE ENUM_pdbx_post_process_status_cycle_id AS ENUM ( '1', '2', '3', '4', '5', '6', '7', '8', '9' );
CREATE TABLE pdbx_post_process_status (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
annotator TEXT ,
date_begin TEXT ,
date_end TEXT ,
details TEXT ,
-- ATTRIBUTE
cycle_id ENUM_pdbx_post_process_status_cycle_id NOT NULL ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from pdbx_prd_auditType)
-- Data items in the PDBX_PRD_AUDIT category records the status and tracking information for this molecule. Example 1 - JY RCSB MZ RCSB
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_prd_audit_processing_site CASCADE;
CREATE TYPE ENUM_pdbx_prd_audit_processing_site AS ENUM ( 'RCSB', 'PDBE', 'PDBJ', 'BMRB', 'PDBC' );
DROP TYPE IF EXISTS ENUM_pdbx_prd_audit_action_type CASCADE;
CREATE TYPE ENUM_pdbx_prd_audit_action_type AS ENUM ( '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' );
CREATE TABLE pdbx_prd_audit (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
annotator TEXT ,
details TEXT ,
processing_site ENUM_pdbx_prd_audit_processing_site ,
-- ATTRIBUTE
action_type ENUM_pdbx_prd_audit_action_type NOT NULL ,
-- ATTRIBUTE
-- map XSD date (xsd:date) to SQL DATE
date DATE NOT NULL ,
-- ATTRIBUTE
prd_id TEXT NOT NULL
);
--
-- (quoted from pdbx_prerelease_seqType)
-- This category provides a placeholder for pre-release sequence information. After release this category should be discarded. GKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGAAFNVEFD HKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNN
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_prerelease_seq (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
seq_one_letter_code TEXT ,
-- ATTRIBUTE
entity_id TEXT NOT NULL
);
--
-- (quoted from pdbx_protein_infoType)
-- 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 ECO RI endonuclease 1
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_protein_info (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
name TEXT ,
num_per_asym_unit INTEGER ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from pdbx_re_refinementType)
-- Describes the origin of the experimental data used in this entry. Example 1 - 2 Re-refinement of data from entry 1ABC
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_re_refinement (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
citation_id TEXT ,
details TEXT ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from pdbx_reference_entity_linkType)
-- Data items in the PDBX_REFERENCE_ENTITY_LINK category give details about the linkages between entities within reference molecules. Example 1 - quinoxaline N C DSN QUI 1 2 1 PN 1 2 single N C DSN QUI 1 3 5 PN 1 3 single
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_reference_entity_link_link_class CASCADE;
CREATE TYPE ENUM_pdbx_reference_entity_link_link_class AS ENUM ( 'PP', 'PN', 'NP', 'NN' );
DROP TYPE IF EXISTS ENUM_pdbx_reference_entity_link_value_order CASCADE;
CREATE TYPE ENUM_pdbx_reference_entity_link_value_order AS ENUM ( 'sing', 'doub', 'trip', 'quad', 'arom', 'poly', 'delo', 'pi' );
CREATE TABLE pdbx_reference_entity_link (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
atom_id_1 TEXT ,
atom_id_2 TEXT ,
comp_id_1 TEXT ,
comp_id_2 TEXT ,
component_1 INTEGER ,
component_2 INTEGER ,
details TEXT ,
entity_seq_num_1 INTEGER ,
entity_seq_num_2 INTEGER ,
link_class ENUM_pdbx_reference_entity_link_link_class ,
nonpoly_res_num_1 TEXT ,
nonpoly_res_num_2 TEXT ,
ref_entity_id_1 TEXT ,
ref_entity_id_2 TEXT ,
value_order ENUM_pdbx_reference_entity_link_value_order ,
-- ATTRIBUTE
link_id INTEGER NOT NULL ,
-- ATTRIBUTE
prd_id TEXT NOT NULL
);
--
-- (quoted from pdbx_reference_entity_nonpolyType)
-- Data items in the PDBX_REFERENCE_ENTITY_NONPOLY category record the list of entities within each reference molecule. Example: 1 QUI 2-CARBOXYQUINOXALINE
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_reference_entity_nonpoly (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
chem_comp_id TEXT ,
details TEXT ,
name TEXT ,
-- ATTRIBUTE
prd_id TEXT NOT NULL ,
-- ATTRIBUTE
ref_entity_id TEXT NOT NULL
);
--
-- (quoted from pdbx_reference_entity_poly_linkType)
-- 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 - C N DSN ALA 1 2 single C N ALA N2C 2 3 single C N ALA N2C 2 3 single C N ALA NCY 2 3 single C N N2C MVA 3 4 single C N NCY MVA 3 4 single C OG MVA DSN 4 5 single C N DSN ALA 5 6 single C N ALA NCY 6 7 single C N ALA N2C 6 7 single C N NCY MVA 7 8 single C N N2C MVZ 7 8 single
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_reference_entity_poly_link_value_order CASCADE;
CREATE TYPE ENUM_pdbx_reference_entity_poly_link_value_order AS ENUM ( 'sing', 'doub', 'trip', 'quad', 'arom', 'poly', 'delo', 'pi' );
CREATE TABLE pdbx_reference_entity_poly_link (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
atom_id_1 TEXT ,
atom_id_2 TEXT ,
comp_id_1 TEXT ,
comp_id_2 TEXT ,
details TEXT ,
entity_seq_num_1 INTEGER ,
entity_seq_num_2 INTEGER ,
insert_code_1 TEXT ,
insert_code_2 TEXT ,
value_order ENUM_pdbx_reference_entity_poly_link_value_order ,
-- ATTRIBUTE
component_id INTEGER NOT NULL ,
-- ATTRIBUTE
link_id INTEGER NOT NULL ,
-- ATTRIBUTE
prd_id TEXT NOT NULL ,
-- ATTRIBUTE
ref_entity_id TEXT NOT NULL
);
--
-- (quoted from pdbx_reference_entity_poly_seqType)
-- Data items in the PDBX_REFERENCE_ENTITY_POLY_SEQ category specify the sequence of monomers in a polymer. Example: 1 Actinomycin Y THR Y VAL Y PRO Y GLY Y VAL Y Y THR Y VAL Y PRO Y GLY Y VAL
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_reference_entity_poly_seq_observed CASCADE;
CREATE TYPE ENUM_pdbx_reference_entity_poly_seq_observed AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_pdbx_reference_entity_poly_seq_hetero CASCADE;
CREATE TYPE ENUM_pdbx_reference_entity_poly_seq_hetero AS ENUM ( 'Y', 'N' );
CREATE TABLE pdbx_reference_entity_poly_seq (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
observed ENUM_pdbx_reference_entity_poly_seq_observed ,
parent_mon_id TEXT ,
-- ATTRIBUTE
hetero ENUM_pdbx_reference_entity_poly_seq_hetero NOT NULL ,
-- ATTRIBUTE
mon_id TEXT NOT NULL ,
-- ATTRIBUTE
num INTEGER NOT NULL ,
-- ATTRIBUTE
prd_id TEXT NOT NULL ,
-- ATTRIBUTE
ref_entity_id TEXT NOT NULL
);
--
-- (quoted from pdbx_reference_entity_sequenceType)
-- Additional features associated with the reference entity. Example 1 - Actinomycin Y TVPGVXTVPGV peptide-like Y TVPGVXTVPGV peptide-like Y TVPGVXTVPGV peptide-like Y TVPGVXTVPGV peptide-like Y TVPGVXTVPGV peptide-like Y TVPGVXTVPGV peptide-like
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_reference_entity_sequence_NRP_flag CASCADE;
CREATE TYPE ENUM_pdbx_reference_entity_sequence_NRP_flag AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_pdbx_reference_entity_sequence_type CASCADE;
CREATE TYPE ENUM_pdbx_reference_entity_sequence_type AS ENUM ( 'peptide-like', 'saccharide' );
CREATE TABLE pdbx_reference_entity_sequence (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"NRP_flag" ENUM_pdbx_reference_entity_sequence_NRP_flag ,
one_letter_codes TEXT ,
type ENUM_pdbx_reference_entity_sequence_type ,
-- ATTRIBUTE
prd_id TEXT NOT NULL ,
-- ATTRIBUTE
ref_entity_id TEXT NOT NULL
);
--
-- (quoted from pdbx_reference_entity_src_natType)
-- Data items in the PDBX_REFERENCE_ENTITY_SRC_NAT category record details of the source from which the entity was obtained. Example 1 - Actinomycin C06770 KEGG Streptomyces parvulus KEGG 146923 NOR00228 Norine Streptomyces anulatus Norine 1892 NOR00228 Norine Streptomyces antibioticus Norine 1890 NOR00228 Norine Streptomyces parvulus Norine 146923 NOR00228 Norine Streptomyces chrysomallus Norine 1892 NOR00233 Norine Streptomyces chrysomallus Norine 1892 NOR00233 Norine Streptomyces sp. Norine 1931
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_reference_entity_src_nat (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
atcc TEXT ,
db_code TEXT ,
db_name TEXT ,
organism_scientific TEXT ,
source TEXT ,
source_id TEXT ,
strain TEXT ,
taxid TEXT ,
-- ATTRIBUTE
ordinal INTEGER NOT NULL ,
-- ATTRIBUTE
prd_id TEXT NOT NULL ,
-- ATTRIBUTE
ref_entity_id TEXT NOT NULL
);
--
-- (quoted from pdbx_reference_entity_subcomponentsType)
-- Data items in the PDBX_REFERENCE_ENTITY_SUBCOMPONENTS category records subcomponent sequence from which this entity could be built. Example: 1 0G6 0G6
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_reference_entity_subcomponents (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
chem_comp_id TEXT ,
-- ATTRIBUTE
prd_id TEXT NOT NULL ,
-- ATTRIBUTE
seq TEXT NOT NULL
);
--
-- (quoted from pdbx_reference_linked_entity_comp_linkType)
-- 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 - O4 C1 N R NAG NAG beta 1-->4 O1 1 2 sing O4 C1 N S NAG MAN beta 1-->4 O1 2 3 sing O3 C1 N S MAN MAN alpha 1-->3 O1 3 4 sing O6 C1 N S MAN MAN alpha 1-->6 O1 3 5 sing
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_reference_linked_entity_comp_link_atom_stereo_config_ CASCADE;
CREATE TYPE ENUM_pdbx_reference_linked_entity_comp_link_atom_stereo_config_ AS ENUM ( 'R', 'S', 'N' );
DROP TYPE IF EXISTS ENUM_pdbx_reference_linked_entity_comp_link_value_order CASCADE;
CREATE TYPE ENUM_pdbx_reference_linked_entity_comp_link_value_order AS ENUM ( 'sing', 'doub', 'trip', 'quad', 'arom', 'poly', 'delo', 'pi' );
CREATE TABLE pdbx_reference_linked_entity_comp_link (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
atom_id_1 TEXT ,
atom_id_2 TEXT ,
atom_stereo_config_1 ENUM_pdbx_reference_linked_entity_comp_link_atom_stereo_config_ ,
atom_stereo_config_2 ENUM_pdbx_reference_linked_entity_comp_link_atom_stereo_config_ ,
comp_id_1 TEXT ,
comp_id_2 TEXT ,
details TEXT ,
leaving_atom_id_1 TEXT ,
leaving_atom_id_2 TEXT ,
list_id_1 INTEGER ,
list_id_2 INTEGER ,
value_order ENUM_pdbx_reference_linked_entity_comp_link_value_order ,
-- ATTRIBUTE
link_id INTEGER NOT NULL ,
-- ATTRIBUTE
linked_entity_id INTEGER NOT NULL
);
--
-- (quoted from pdbx_reference_linked_entity_linkType)
-- 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 - C1 R NAG O1 1 ND2 ASN sing C1 R NAG O1 1 ND2 ASN sing C1 R NAG O1 1 ND2 ASN sing C1 R NAG O1 1 ND2 ASN sing C1 R NAG O1 1 ND2 ASN sing C1 R NAG O1 1 ND2 ASN sing
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_reference_linked_entity_link_from_atom_stereo_config CASCADE;
CREATE TYPE ENUM_pdbx_reference_linked_entity_link_from_atom_stereo_config AS ENUM ( 'R', 'S', 'N' );
DROP TYPE IF EXISTS ENUM_pdbx_reference_linked_entity_link_value_order CASCADE;
CREATE TYPE ENUM_pdbx_reference_linked_entity_link_value_order AS ENUM ( 'sing', 'doub', 'trip', 'quad', 'arom', 'poly', 'delo', 'pi' );
CREATE TABLE pdbx_reference_linked_entity_link (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
from_atom_id TEXT ,
from_atom_stereo_config ENUM_pdbx_reference_linked_entity_link_from_atom_stereo_config ,
from_comp_id TEXT ,
from_leaving_atom_id TEXT ,
from_list_id INTEGER ,
to_atom_id TEXT ,
to_comp_id TEXT ,
value_order ENUM_pdbx_reference_linked_entity_link_value_order ,
-- ATTRIBUTE
link_id INTEGER NOT NULL ,
-- ATTRIBUTE
linked_entity_id INTEGER NOT NULL
);
--
-- (quoted from pdbx_reference_molecule_annotationType)
-- Data items in the PDBX_REFERENCE_MOLECULE_ANNOTATION category specify additional annotation relevant to the molecular entities. Example: 1 Actinomycin PRD_000001 KEGG RNA polymerase inhibitor Function PRD_000001 KEGG antineoplastic Function PRD_000001 DrugBank Nucleic Acid Synthesis Inhibitor Function PRD_000001 DrugBank Protein Synthesis Inhibitor Function PRD_000001 Norine antibiotic Function PRD_000001 Norine antitumor Function PRD_000001 PubChem transcriptional inhibitor Function
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_reference_molecule_annotation (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
chem_comp_id TEXT ,
prd_id TEXT ,
source TEXT ,
support TEXT ,
text TEXT ,
type TEXT ,
-- ATTRIBUTE
family_prd_id TEXT NOT NULL ,
-- ATTRIBUTE
ordinal INTEGER NOT NULL
);
--
-- (quoted from pdbx_reference_molecule_detailsType)
-- Data items in the PDBX_REFERENCE_MOLECULE_DETAILS category records textual details about small polymer molecules. Example: 1 Actinomycin PRD_000001 Wikipedia 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. PRD_000001 DrugBank 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. PRD_000003 DOI DOI:10.1016/S0960-894X(98)00345-X 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_reference_molecule_details (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
prd_id TEXT ,
source TEXT ,
source_id TEXT ,
text TEXT ,
-- ATTRIBUTE
family_prd_id TEXT NOT NULL ,
-- ATTRIBUTE
ordinal INTEGER NOT NULL
);
--
-- (quoted from pdbx_reference_molecule_featuresType)
-- Additional features associated with the reference entity. Example: 1 Actinomycin CAS 1 External_Reference_ID 50-76-0 Merck 1 External_Reference_ID 14:2800 Beilstein 1 External_Reference_ID 4173766 DrugBank 1 External_Reference_ID DB00970 Norine 1 External_Reference_ID NOR00228 PubChem 1 External_Reference_ID 2019 ChemSpider 1 External_Reference_ID 1942 ChEBI 1 External_Reference_ID 27666 ChemDB 1 External_Reference_ID 3965267 ChemIDplus 1 External_Reference_ID 000050760 ChemBank 1 External_Reference_ID 329 KEGG 1 KEGG_CompoundID C06770 KEGG 1 KEGG_DrugID D00214 MESH 1 MESH_Unique_ID D003609
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_reference_molecule_features (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
chem_comp_id TEXT ,
source TEXT ,
source_ordinal INTEGER ,
type TEXT ,
value TEXT ,
-- ATTRIBUTE
family_prd_id TEXT NOT NULL ,
-- ATTRIBUTE
ordinal INTEGER NOT NULL ,
-- ATTRIBUTE
prd_id TEXT NOT NULL
);
--
-- (quoted from pdbx_reference_molecule_related_structuresType)
-- 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 1 144860 POHMUU CCDC C72 H90 N12 O18 2,2'-D-bis(O-Methyltyrosinyl)-actinomycin D ethyl acetate hydrate 2 140332 ZZZGQM CCDC Actinomycin 2 140333 ZZZGQM01 CCDC Actinomycin 3 36676 BEJXET CCDC C62 H86 N12 O16; 2(C19 H25 N8 O10 P1) bis(Deoxyguanylyl-(3'-5')-deoxycytidine) actinomycin D hydrate 4 77327 GIDNUC CCDC C62 H86 N12 O16 Actinomycin D ethanol solvate hydrate 5 128630 ACTDGU01 CCDC Actinomycin D bis(deoxyguanosine) dodecahydrate 6 455 ACTDGU10 CCDC Actinomycin D bis(deoxyguanosine) dodecahydrate 6 3032 BRAXGU CCDC 7-Bromoactinomycin D bis(deoxyguanosine) undecahydrate
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_reference_molecule_related_structures (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
citation_id TEXT ,
db_accession TEXT ,
db_code TEXT ,
db_name TEXT ,
formula TEXT ,
name TEXT ,
-- ATTRIBUTE
family_prd_id TEXT NOT NULL ,
-- ATTRIBUTE
ordinal INTEGER NOT NULL
);
--
-- (quoted from pdbx_reference_molecule_synonymsType)
-- Data items in the PDBX_REFERENCE_MOLECULE_SYNONYMS category records synonym names for reference entities. Example: 1 Actinomycin ACTINOMYCIN PDB 3H-Phenoxazine-1,9-dicarboxamide, 2-amino-N,N'-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) SciFinder Actinomycin C1 (6CI) SciFinder 1H-Pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecine, cyclic peptide deriv. SciFinder 3H-Phenoxazine, actinomycin D deriv. SciFinder Actactinomycin A IV SciFinder Actinomycin 7 SciFinder
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_reference_molecule_synonyms (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
chem_comp_id TEXT ,
name TEXT ,
source TEXT ,
-- ATTRIBUTE
family_prd_id TEXT NOT NULL ,
-- ATTRIBUTE
ordinal INTEGER NOT NULL ,
-- ATTRIBUTE
prd_id TEXT NOT NULL
);
--
-- (quoted from pdbx_reference_publication_listType)
-- Data items in the PDBX_REFERENCE_PUBLICATION_LIST hold reference information related to PDB citation data. Example 1 - ASTM ACHRE4 ISSN 0001-4842 US
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_reference_publication_list (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"ASTM_code_type" TEXT ,
"ASTM_code_value" TEXT ,
"ISSN_code_type" TEXT ,
"ISSN_code_value" TEXT ,
country TEXT ,
end_year TEXT ,
start_year TEXT ,
-- ATTRIBUTE
publication_abbrev TEXT NOT NULL
);
--
-- (quoted from pdbx_refineType)
-- 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 0.174 0.169 0.216 164 1.29 1263
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_refine (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"R_factor_all_4sig_cutoff" DECIMAL ,
"R_factor_all_no_cutoff" DECIMAL ,
"R_factor_obs_4sig_cutoff" DECIMAL ,
"R_factor_obs_no_cutoff" DECIMAL ,
"free_R_error_no_cutoff" DECIMAL ,
"free_R_factor_4sig_cutoff" DECIMAL ,
"free_R_factor_no_cutoff" DECIMAL ,
"free_R_val_4sig_cutoff" DECIMAL ,
"free_R_val_no_cutoff" DECIMAL ,
"free_R_val_test_set_ct_4sig_cutoff" DECIMAL ,
"free_R_val_test_set_ct_no_cutoff" DECIMAL ,
"free_R_val_test_set_size_perc_4sig_cutoff" DECIMAL ,
"free_R_val_test_set_size_perc_no_cutoff" DECIMAL ,
number_reflns_obs_4sig_cutoff DECIMAL ,
number_reflns_obs_no_cutoff DECIMAL ,
-- ATTRIBUTE
entry_id TEXT NOT NULL ,
-- ATTRIBUTE
pdbx_refine_id TEXT NOT NULL
);
--
-- (quoted from pdbx_refine_aux_fileType)
-- Auxilary parameter and topology files used in refinement. parm_hol.dat PARAMETER
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_refine_aux_file_file_type CASCADE;
CREATE TYPE ENUM_pdbx_refine_aux_file_file_type AS ENUM ( 'PARAMETER', 'TOPOLOGY' );
CREATE TABLE pdbx_refine_aux_file (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
file_name TEXT ,
file_type ENUM_pdbx_refine_aux_file_file_type ,
-- ATTRIBUTE
pdbx_refine_id TEXT NOT NULL ,
-- ATTRIBUTE
serial_no TEXT NOT NULL
);
--
-- (quoted from pdbx_refine_componentType)
-- Data items in the PDBX_REFINE_COMPONENT category record statistics of the final model relative to the density map. Example 1 -
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_refine_component (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"B_iso" DECIMAL ,
"B_iso_main_chain" DECIMAL ,
"B_iso_side_chain" DECIMAL ,
"PDB_ins_code" TEXT ,
auth_asym_id TEXT ,
auth_comp_id TEXT ,
auth_seq_id TEXT ,
connect DECIMAL ,
correlation DECIMAL ,
correlation_main_chain DECIMAL ,
correlation_side_chain DECIMAL ,
density_index DECIMAL ,
density_index_main_chain DECIMAL ,
density_index_side_chain DECIMAL ,
density_ratio DECIMAL ,
density_ratio_main_chain DECIMAL ,
density_ratio_side_chain DECIMAL ,
"real_space_R" DECIMAL ,
"real_space_R_main_chain" DECIMAL ,
"real_space_R_side_chain" DECIMAL ,
shift DECIMAL ,
shift_main_chain DECIMAL ,
shift_side_chain DECIMAL ,
-- ATTRIBUTE
label_alt_id TEXT NOT NULL ,
-- ATTRIBUTE
label_asym_id TEXT NOT NULL ,
-- ATTRIBUTE
label_comp_id TEXT NOT NULL ,
-- ATTRIBUTE
label_seq_id INTEGER NOT NULL
);
--
-- (quoted from pdbx_refine_ls_restr_ncsType)
-- Holds details of NCS restraints in cases where multiple conditions are provided for each domain.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_refine_ls_restr_ncs (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
number INTEGER ,
rms_dev DECIMAL ,
type TEXT ,
weight DECIMAL ,
-- ATTRIBUTE
dom_id TEXT NOT NULL
);
--
-- (quoted from pdbx_refine_tls_groupType)
-- 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
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_refine_tls_group (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"beg_PDB_ins_code" TEXT ,
beg_auth_asym_id TEXT ,
beg_auth_seq_id TEXT ,
beg_label_asym_id TEXT ,
beg_label_seq_id INTEGER ,
"end_PDB_ins_code" TEXT ,
end_auth_asym_id TEXT ,
end_auth_seq_id TEXT ,
end_label_asym_id TEXT ,
end_label_seq_id INTEGER ,
pdbx_refine_id TEXT ,
refine_tls_id TEXT ,
selection TEXT ,
selection_details TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from pdbx_refln_signal_binningType)
-- 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 1.20 7.22 19.00 36.81 48.87 53.84 57.69
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_refln_signal_binning (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
upper_threshold DECIMAL ,
-- ATTRIBUTE
-- xsd:restriction/xsd:minInclusive="0"
ordinal INTEGER CHECK ( ordinal >= 0 ) NOT NULL
);
--
-- (quoted from pdbx_reflns_twinType)
-- Details decribing crystallographic twinning. Example 1 - .43 .84 1.3 merohedral
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_reflns_twin_type CASCADE;
CREATE TYPE ENUM_pdbx_reflns_twin_type AS ENUM ( 'merohedral', 'hemihedral', 'non-merohedral', 'pseudo-merohedral', 'epitaxial', 'tetartohedral' );
CREATE TABLE pdbx_reflns_twin (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
domain_id TEXT ,
fraction DECIMAL ,
"mean_F_square_over_mean_F2" DECIMAL ,
"mean_I2_over_mean_I_square" DECIMAL ,
type ENUM_pdbx_reflns_twin_type ,
-- ATTRIBUTE
crystal_id TEXT NOT NULL ,
-- ATTRIBUTE
diffrn_id TEXT NOT NULL ,
-- ATTRIBUTE
operator TEXT NOT NULL
);
--
-- (quoted from pdbx_related_exp_data_setType)
-- Data items in the PDBX_RELATED_DATA_SET category record references to experimental data sets related to the entry. Example 1 - 10.000/10002/image_data/cif diffraction image data imgCIF data set containing 500 frames 10.000/10002/image_data/txt
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_related_exp_data_set (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
data_reference TEXT ,
data_set_type TEXT ,
details TEXT ,
metadata_reference TEXT ,
-- ATTRIBUTE
ordinal INTEGER NOT NULL
);
--
-- (quoted from pdbx_remediation_atom_site_mappingType)
-- 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 C O12 QUA 7 HETATM C O12 QUA 0 1 C O12 QUA 7 HETATM 1 C C11 QUA 7 HETATM C C11 QUA 0 1 C C11 QUA 7 HETATM 1
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_remediation_atom_site_mapping_group_PDB CASCADE;
CREATE TYPE ENUM_pdbx_remediation_atom_site_mapping_group_PDB AS ENUM ( 'ATOM', 'HETATM' );
DROP TYPE IF EXISTS ENUM_pdbx_remediation_atom_site_mapping_pre_group_PDB CASCADE;
CREATE TYPE ENUM_pdbx_remediation_atom_site_mapping_pre_group_PDB AS ENUM ( 'ATOM', 'HETATM' );
CREATE TABLE pdbx_remediation_atom_site_mapping (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"PDB_ins_code" TEXT ,
auth_alt_id TEXT ,
auth_asym_id TEXT ,
auth_atom_id TEXT ,
auth_comp_id TEXT ,
auth_seq_id TEXT ,
"group_PDB" ENUM_pdbx_remediation_atom_site_mapping_group_PDB ,
label_alt_id TEXT ,
label_asym_id TEXT ,
label_atom_id TEXT ,
label_comp_id TEXT ,
label_seq_id INTEGER ,
occupancy DECIMAL ,
pdbx_align INTEGER ,
"pre_PDB_ins_code" TEXT ,
pre_auth_alt_id TEXT ,
pre_auth_asym_id TEXT ,
pre_auth_atom_id TEXT ,
pre_auth_comp_id TEXT ,
pre_auth_seq_id TEXT ,
"pre_group_PDB" ENUM_pdbx_remediation_atom_site_mapping_pre_group_PDB ,
pre_occupancy DECIMAL ,
pre_pdbx_align INTEGER ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from pdbx_rmch_outlierType)
-- 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_rmch_outlier (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"auth_PDB_insert_id" TEXT ,
auth_asym_id TEXT ,
auth_comp_id TEXT ,
auth_seq_id TEXT ,
label_asym_id TEXT ,
label_comp_id TEXT ,
label_seq_id INTEGER ,
model_id INTEGER ,
-- xsd:restriction/xsd:maxInclusive="180.0"
-- xsd:restriction/xsd:minInclusive="-180.0"
phi DECIMAL CHECK ( phi >= -180.0 AND phi <= 180.0 ) ,
-- xsd:restriction/xsd:maxInclusive="180.0"
-- xsd:restriction/xsd:minInclusive="-180.0"
psi DECIMAL CHECK ( psi >= -180.0 AND psi <= 180.0 ) ,
-- ATTRIBUTE
id INTEGER NOT NULL
);
--
-- (quoted from pdbx_rms_devs_cov_by_monomerType)
-- 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 - A 1 A A 1 12 0.05
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_rms_devs_cov_by_monomer (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
auth_asym_id TEXT ,
auth_seq_id TEXT ,
label_asym_id TEXT ,
label_comp_id TEXT ,
label_seq_id INTEGER ,
model_id INTEGER ,
num_angles INTEGER ,
num_bonds INTEGER ,
rms_angles DECIMAL ,
rms_bonds DECIMAL ,
-- ATTRIBUTE
id INTEGER NOT NULL
);
--
-- (quoted from pdbx_rms_devs_covalentType)
-- 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 - 100 0.89
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_rms_devs_covalent (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
num_angles INTEGER ,
num_angles_base INTEGER ,
num_angles_phosphate INTEGER ,
num_angles_sugar INTEGER ,
num_bonds INTEGER ,
num_bonds_base INTEGER ,
num_bonds_phosphate INTEGER ,
num_bonds_sugar INTEGER ,
rms_angles DECIMAL ,
rms_angles_base DECIMAL ,
rms_angles_phosphate DECIMAL ,
rms_angles_sugar DECIMAL ,
rms_bonds DECIMAL ,
rms_bonds_base DECIMAL ,
rms_bonds_phosphate DECIMAL ,
rms_bonds_sugar DECIMAL ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from pdbx_robot_systemType)
-- The details about each robotic system used to collect data for this project.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_robot_system (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
manufacturer TEXT ,
model TEXT ,
type TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from pdbx_seq_map_depositor_infoType)
-- Data items in the PDBX_SEQ_MAP_DEPOSITOR_INFO record the details about the mapping sample and coordinate sequences. Example 1 - AAAAAAAAAAAAAAAAA AAAAAAAAAAAAAAAAA
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_seq_map_depositor_info (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
one_letter_code TEXT ,
one_letter_code_mod TEXT ,
-- ATTRIBUTE
auth_asym_id TEXT NOT NULL ,
-- ATTRIBUTE
entity_id TEXT NOT NULL
);
--
-- (quoted from pdbx_sequence_annotationType)
-- PDBX_SEQUENCE_ANNOTATION holds internal details about molecular sequences described in the context of PDB chains. 188000
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_sequence_annotation (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
ncbi_taxid TEXT ,
-- ATTRIBUTE
pdb_chain_id TEXT NOT NULL
);
--
-- (quoted from pdbx_sequence_patternType)
-- 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 - 2 2
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_sequence_pattern (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
auth_asym_id TEXT ,
pattern_count INTEGER ,
-- ATTRIBUTE
label_asym_id TEXT NOT NULL ,
-- ATTRIBUTE
sequence_pattern TEXT NOT NULL
);
--
-- (quoted from pdbx_sequence_rangeType)
-- Data items in the PDBX_SEQUENCE_RANGE category identify the beginning and ending points of polypeptide sequence segments. Example 1 -
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_sequence_range (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
beg_auth_asym_id TEXT ,
beg_auth_comp_id TEXT ,
beg_auth_seq_id TEXT ,
end_auth_asym_id TEXT ,
end_auth_comp_id TEXT ,
end_auth_seq_id TEXT ,
-- ATTRIBUTE
beg_label_alt_id TEXT NOT NULL ,
-- ATTRIBUTE
beg_label_asym_id TEXT NOT NULL ,
-- ATTRIBUTE
beg_label_comp_id TEXT NOT NULL ,
-- ATTRIBUTE
beg_label_seq_id INTEGER NOT NULL ,
-- ATTRIBUTE
end_label_alt_id TEXT NOT NULL ,
-- ATTRIBUTE
end_label_asym_id TEXT NOT NULL ,
-- ATTRIBUTE
end_label_comp_id TEXT NOT NULL ,
-- ATTRIBUTE
end_label_seq_id INTEGER NOT NULL ,
-- ATTRIBUTE
seq_range_id TEXT NOT NULL
);
--
-- (quoted from pdbx_serial_crystallography_data_reductionType)
-- 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 1797503 578620 7324430
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_serial_crystallography_data_reduction (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:minInclusive="0"
crystal_hits INTEGER CHECK ( crystal_hits >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
droplet_hits INTEGER CHECK ( droplet_hits >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
frame_hits INTEGER CHECK ( frame_hits >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
frames_failed_index INTEGER CHECK ( frames_failed_index >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
frames_indexed INTEGER CHECK ( frames_indexed >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
frames_total INTEGER CHECK ( frames_total >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
lattices_indexed INTEGER CHECK ( lattices_indexed >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
lattices_merged INTEGER CHECK ( lattices_merged >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
xfel_pulse_events INTEGER CHECK ( xfel_pulse_events >= 0 ) ,
xfel_run_numbers TEXT ,
-- ATTRIBUTE
diffrn_id TEXT NOT NULL
);
--
-- (quoted from pdbx_serial_crystallography_measurementType)
-- Data items in the PDBX_SERIAL_CRYSTALLOGRAPHY_MEASUREMENT category record details the beam that is impinging on the sample Example 1 16.95 1.8 0.17 45
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_serial_crystallography_measurement (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
collection_time_total DECIMAL CHECK ( collection_time_total >= 0.0 ) ,
collimation TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
focal_spot_size DECIMAL CHECK ( focal_spot_size >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
photons_per_pulse DECIMAL CHECK ( photons_per_pulse >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
pulse_duration DECIMAL CHECK ( pulse_duration >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
pulse_energy DECIMAL CHECK ( pulse_energy >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
pulse_photon_energy DECIMAL CHECK ( pulse_photon_energy >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
source_distance DECIMAL CHECK ( source_distance >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
source_size DECIMAL CHECK ( source_size >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
xfel_pulse_repetition_rate DECIMAL CHECK ( xfel_pulse_repetition_rate >= 0.0 ) ,
-- ATTRIBUTE
diffrn_id TEXT NOT NULL
);
--
-- (quoted from pdbx_serial_crystallography_sample_deliveryType)
-- Data items in the PDBX_SERIAL_CRYSTALLOGRAPHY_SAMPLE_DELIVERY category record general details about the sample delivery Example 1 LCP injector
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_serial_crystallography_sample_delivery_method CASCADE;
CREATE TYPE ENUM_pdbx_serial_crystallography_sample_delivery_method AS ENUM ( 'fixed target', 'injection' );
CREATE TABLE pdbx_serial_crystallography_sample_delivery (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
description TEXT ,
method ENUM_pdbx_serial_crystallography_sample_delivery_method ,
-- ATTRIBUTE
diffrn_id TEXT NOT NULL
);
--
-- (quoted from pdbx_serial_crystallography_sample_delivery_fixed_targetType)
-- Data items in the PDBX_SERIAL_CRYSTALLOGRAPHY_SAMPLE_DELIVERY_FIXED_TARGET category record details about sample delivery using a fixed taget. Example 1 7 mesh goniometer
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_serial_crystallography_sample_delivery_fixed_target (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:minInclusive="0"
crystals_per_unit INTEGER CHECK ( crystals_per_unit >= 0 ) ,
description TEXT ,
details TEXT ,
motion_control TEXT ,
sample_dehydration_prevention TEXT ,
sample_holding TEXT ,
sample_solvent TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
sample_unit_size DECIMAL CHECK ( sample_unit_size >= 0.0 ) ,
support_base TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
velocity_horizontal DECIMAL CHECK ( velocity_horizontal >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
velocity_vertical DECIMAL CHECK ( velocity_vertical >= 0.0 ) ,
-- ATTRIBUTE
diffrn_id TEXT NOT NULL
);
--
-- (quoted from pdbx_serial_crystallography_sample_delivery_injectionType)
-- Data items in the PDBX_SERIAL_CRYSTALLOGRAPHY_SAMPLE_DELIVERY_INJECTION category record details about sample delivery by injection Example 1 liquid microextrusion injector 0.22 50
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_serial_crystallography_sample_delivery_injection (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
carrier_solvent TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
crystal_concentration DECIMAL CHECK ( crystal_concentration >= 0.0 ) ,
description TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
filter_size DECIMAL CHECK ( filter_size >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
flow_rate DECIMAL CHECK ( flow_rate >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
injector_diameter DECIMAL CHECK ( injector_diameter >= 0.0 ) ,
injector_nozzle TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
injector_pressure DECIMAL CHECK ( injector_pressure >= 0.0 ) ,
-- xsd:restriction/xsd:maxInclusive="370.0"
-- xsd:restriction/xsd:minInclusive="100.0"
injector_temperature DECIMAL CHECK ( injector_temperature >= 100.0 AND injector_temperature <= 370.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
jet_diameter DECIMAL CHECK ( jet_diameter >= 0.0 ) ,
power_by TEXT ,
preparation TEXT ,
-- ATTRIBUTE
diffrn_id TEXT NOT NULL
);
--
-- (quoted from pdbx_sifts_unp_segmentsType)
-- pdbx_sifts_unp_segments describes residue-range based cross-references specific to UniProt. Example 1 - Y 0.95 260 26 238 2
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_sifts_unp_segments_best_mapping CASCADE;
CREATE TYPE ENUM_pdbx_sifts_unp_segments_best_mapping AS ENUM ( 'Y', 'N' );
CREATE TABLE pdbx_sifts_unp_segments (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
best_mapping ENUM_pdbx_sifts_unp_segments_best_mapping ,
-- xsd:restriction/xsd:maxInclusive="1.0"
-- xsd:restriction/xsd:minInclusive="0.0"
identity DECIMAL CHECK ( identity >= 0.0 AND identity <= 1.0 ) ,
seq_id_end INTEGER ,
seq_id_start INTEGER ,
unp_end INTEGER ,
unp_start INTEGER ,
-- ATTRIBUTE
asym_id TEXT NOT NULL ,
-- ATTRIBUTE
entity_id TEXT NOT NULL ,
-- ATTRIBUTE
instance_id INTEGER NOT NULL ,
-- ATTRIBUTE
segment_id INTEGER NOT NULL ,
-- ATTRIBUTE
unp_acc TEXT NOT NULL
);
--
-- (quoted from pdbx_sifts_xref_dbType)
-- pdbx_sifts_xref_db describes residue-level cross-references to external databases. Example 1 - 1 ILE I 1 P00720 1 50 I 1 PF14843 1 Pfam 1
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_sifts_xref_db_observed CASCADE;
CREATE TYPE ENUM_pdbx_sifts_xref_db_observed AS ENUM ( 'Y', 'N' );
CREATE TABLE pdbx_sifts_xref_db (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
mh_id INTEGER ,
mon_id TEXT ,
mon_id_one_letter_code TEXT ,
observed ENUM_pdbx_sifts_xref_db_observed ,
res_type TEXT ,
unp_acc TEXT ,
unp_instance_id INTEGER ,
unp_num INTEGER ,
unp_res TEXT ,
unp_segment_id INTEGER ,
xref_db_acc TEXT ,
xref_db_instance_id INTEGER ,
xref_db_name TEXT ,
xref_db_segment_id INTEGER ,
xref_domain_name TEXT ,
-- ATTRIBUTE
asym_id TEXT NOT NULL ,
-- ATTRIBUTE
entity_id TEXT NOT NULL ,
-- ATTRIBUTE
seq_id INTEGER NOT NULL ,
-- ATTRIBUTE
seq_id_ordinal INTEGER NOT NULL
);
--
-- (quoted from pdbx_sifts_xref_db_segmentsType)
-- pdbx_sifts_xref_db_segments describes residue-range based cross-references to external databases. Example 1 - SF
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_sifts_xref_db_segments (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
domain_name TEXT ,
-- ATTRIBUTE
asym_id TEXT NOT NULL ,
-- ATTRIBUTE
entity_id TEXT NOT NULL ,
-- ATTRIBUTE
instance_id INTEGER NOT NULL ,
-- ATTRIBUTE
segment_id INTEGER NOT NULL ,
-- ATTRIBUTE
seq_id_end INTEGER NOT NULL ,
-- ATTRIBUTE
seq_id_start INTEGER NOT NULL ,
-- ATTRIBUTE
xref_db TEXT NOT NULL ,
-- ATTRIBUTE
xref_db_acc TEXT NOT NULL
);
--
-- (quoted from pdbx_soln_scatterType)
-- Data items in the PDBX_SOLN_SCATTER category record details about a solution scattering experiment Example 1 - based on PDB entry 1HAQ tris 0.7 - 14 500-channel quadrant 1.7 0.1 11.1 0.4 4.4 0.2 10 40 2.1 synchrotron SRS BEAMLINE 2.1 288 x-ray PBS in 99.9% D2O 0.4 - 9.6 area 1.51 0.06 11.3 0.4 3.9 0.2 37.0 - 39.0 D11, D22 neutron source ILL neutron PBS in 99.9% D2O 3.7, 6.1 AREA (TIME-OF-FLIGHT) 11.7 0.5 40.0 Pulsed Neutron LOQ neutron source ISIS neutron
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_soln_scatter_type CASCADE;
CREATE TYPE ENUM_pdbx_soln_scatter_type AS ENUM ( 'x-ray', 'neutron', 'modelling' );
CREATE TABLE pdbx_soln_scatter (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
buffer_name TEXT ,
-- omit an attribute having a fixed value: @units="mg_per_ml"
concentration_range TEXT ,
data_analysis_software_list TEXT ,
data_reduction_software_list TEXT ,
detector_specific TEXT ,
detector_type TEXT ,
-- omit an attribute having a fixed value: @units="nanometres"
max_mean_cross_sectional_radii_gyration DECIMAL ,
-- omit an attribute having a fixed value: @units="nanometres"
max_mean_cross_sectional_radii_gyration_esd DECIMAL ,
-- omit an attribute having a fixed value: @units="nanometres"
mean_guiner_radius DECIMAL ,
-- omit an attribute having a fixed value: @units="nanometres"
mean_guiner_radius_esd DECIMAL ,
-- omit an attribute having a fixed value: @units="nanometres"
min_mean_cross_sectional_radii_gyration DECIMAL ,
-- omit an attribute having a fixed value: @units="nanometres"
min_mean_cross_sectional_radii_gyration_esd DECIMAL ,
num_time_frames INTEGER ,
protein_length TEXT ,
"sample_pH" DECIMAL ,
source_beamline TEXT ,
source_beamline_instrument TEXT ,
source_class TEXT ,
source_type TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
temperature DECIMAL CHECK ( temperature >= 0.0 ) ,
type ENUM_pdbx_soln_scatter_type ,
-- ATTRIBUTE
entry_id TEXT NOT NULL ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from pdbx_soln_scatter_modelType)
-- Data items in the PDBX_SOLN_SCATTER_MODEL category record details about the homology model fitting to the solution scatter data.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_soln_scatter_model (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
conformer_selection_criteria TEXT ,
details TEXT ,
entry_fitting_list TEXT ,
method TEXT ,
num_conformers_calculated INTEGER ,
num_conformers_submitted INTEGER ,
representative_conformer INTEGER ,
software_author_list TEXT ,
software_list TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL ,
-- ATTRIBUTE
scatter_id TEXT NOT NULL
);
--
-- (quoted from pdbx_solvent_atom_site_mappingType)
-- Data items in the PDBX_SOLVENT_ATOM_SITE_MAPPING category records mapping information between solvent atoms before and after symmetry repositioning. Example -
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_solvent_atom_site_mapping (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- omit an attribute having a fixed value: @units="angstroms"
"Cartn_x" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms"
"Cartn_y" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms"
"Cartn_z" DECIMAL ,
"PDB_ins_code" TEXT ,
auth_alt_id TEXT ,
auth_asym_id TEXT ,
auth_atom_id TEXT ,
auth_comp_id TEXT ,
auth_seq_id TEXT ,
label_alt_id TEXT ,
label_asym_id TEXT ,
label_atom_id TEXT ,
label_comp_id TEXT ,
label_seq_id INTEGER ,
occupancy DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms"
"pre_Cartn_x" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms"
"pre_Cartn_y" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms"
"pre_Cartn_z" DECIMAL ,
"pre_PDB_ins_code" TEXT ,
pre_auth_alt_id TEXT ,
pre_auth_asym_id TEXT ,
pre_auth_atom_id TEXT ,
pre_auth_comp_id TEXT ,
pre_auth_seq_id TEXT ,
symmetry TEXT ,
symmetry_as_xyz TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from pdbx_solvent_infoType)
-- 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 water 22
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_solvent_info (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
name TEXT ,
numb_per_asym_unit INTEGER ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from pdbx_sourceType)
-- Data item will still be used until the ENTITY category is fully adopted by NDBQuery. Example 1 - based on NDB entry BDL001
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_source (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- ATTRIBUTE
src_method TEXT NOT NULL
);
--
-- (quoted from pdbx_stereochemistryType)
-- Data items in the PDBX_STEREOCHEMISTRY identify chiral centers and associated chiral volumes.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_stereochemistry (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
angle_out_of_plane DECIMAL ,
auth_asym_id TEXT ,
auth_seq_id TEXT ,
label_alt_id TEXT ,
label_alt_id_u TEXT ,
label_alt_id_v TEXT ,
label_alt_id_w TEXT ,
label_asym_id TEXT ,
label_atom_id TEXT ,
label_atom_id_u TEXT ,
label_atom_id_v TEXT ,
label_atom_id_w TEXT ,
label_comp_id TEXT ,
label_seq_id INTEGER ,
model_id INTEGER ,
volume3 DECIMAL ,
-- ATTRIBUTE
id INTEGER NOT NULL
);
--
-- (quoted from pdbx_struct_assembly_auth_classificationType)
-- Provides reason a particular assembly in pdbx_struct_assembly is of interest. Example 1 - biologically relevant designed
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_struct_assembly_auth_classification_reason_for_intere CASCADE;
CREATE TYPE ENUM_pdbx_struct_assembly_auth_classification_reason_for_intere AS ENUM ( 'biologically relevant', 'crystal packing', 'designed', 'undetermined' );
CREATE TABLE pdbx_struct_assembly_auth_classification (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
reason_for_interest ENUM_pdbx_struct_assembly_auth_classification_reason_for_intere ,
-- ATTRIBUTE
assembly_id TEXT NOT NULL
);
--
-- (quoted from pdbx_struct_assembly_auth_evidenceType)
-- Provides author supplied evidentiary support for assemblies in pdbx_struct_assembly. Example 1 - cross-linking Elutes as a dimer gel filtration cross-linking
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_struct_assembly_auth_evidence_experimental_support CASCADE;
CREATE TYPE ENUM_pdbx_struct_assembly_auth_evidence_experimental_support AS ENUM ( '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' );
CREATE TABLE pdbx_struct_assembly_auth_evidence (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
experimental_support ENUM_pdbx_struct_assembly_auth_evidence_experimental_support ,
-- ATTRIBUTE
assembly_id TEXT NOT NULL ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from pdbx_struct_assembly_auth_evidence_depositor_infoType)
-- Provides author supplied evidentiary support for assemblies in pdbx_struct_assembly. Example 1 - cross-linking Elutes as a dimer gel filtration cross-linking
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_struct_assembly_auth_evidence_depositor_info_experime CASCADE;
CREATE TYPE ENUM_pdbx_struct_assembly_auth_evidence_depositor_info_experime AS ENUM ( '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' );
CREATE TABLE pdbx_struct_assembly_auth_evidence_depositor_info (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
experimental_support ENUM_pdbx_struct_assembly_auth_evidence_depositor_info_experime ,
-- ATTRIBUTE
assembly_id TEXT NOT NULL ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from pdbx_struct_assembly_genType)
-- 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 - Example 2 -
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_struct_assembly_gen (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
auth_asym_id_list TEXT ,
entity_inst_id TEXT ,
-- ATTRIBUTE
assembly_id TEXT NOT NULL ,
-- ATTRIBUTE
asym_id_list TEXT NOT NULL ,
-- ATTRIBUTE
oper_expression TEXT NOT NULL
);
--
-- (quoted from pdbx_struct_assembly_gen_depositor_infoType)
-- 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 - 1 A 1 1 B 1 2 A 2 2 B 2 2 C 2 3 A 3 3 B 3 3 D 3 Example 2 - 1 A,B 1 2 A,B,C 2 3 A,B,D 3
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_struct_assembly_gen_depositor_info_all_chains CASCADE;
CREATE TYPE ENUM_pdbx_struct_assembly_gen_depositor_info_all_chains AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_pdbx_struct_assembly_gen_depositor_info_at_unit_matrix CASCADE;
CREATE TYPE ENUM_pdbx_struct_assembly_gen_depositor_info_at_unit_matrix AS ENUM ( 'Y', 'N' );
CREATE TABLE pdbx_struct_assembly_gen_depositor_info (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
all_chains ENUM_pdbx_struct_assembly_gen_depositor_info_all_chains ,
assembly_id TEXT ,
asym_id_list TEXT ,
at_unit_matrix ENUM_pdbx_struct_assembly_gen_depositor_info_at_unit_matrix ,
chain_id_list TEXT ,
full_matrices TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
helical_rise DECIMAL CHECK ( helical_rise >= 0.0 ) ,
-- xsd:restriction/xsd:maxInclusive="180.0"
-- xsd:restriction/xsd:minInclusive="-180.0"
helical_rotation DECIMAL CHECK ( helical_rotation >= -180.0 AND helical_rotation <= 180.0 ) ,
oper_expression TEXT ,
symmetry_operation TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from pdbx_struct_assembly_propType)
-- Properties and features of structural assemblies. Example 1 - 1456.7
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_struct_assembly_prop_type CASCADE;
CREATE TYPE ENUM_pdbx_struct_assembly_prop_type AS ENUM ( 'ABSA (A^2)', 'SSA (A^2)', 'MORE' );
CREATE TABLE pdbx_struct_assembly_prop (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
value TEXT ,
-- ATTRIBUTE
biol_id TEXT NOT NULL ,
-- ATTRIBUTE
type ENUM_pdbx_struct_assembly_prop_type NOT NULL
);
--
-- (quoted from pdbx_struct_assembly_prop_depositor_infoType)
-- 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 - 1456.7
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_struct_assembly_prop_depositor_info_type CASCADE;
CREATE TYPE ENUM_pdbx_struct_assembly_prop_depositor_info_type AS ENUM ( 'ABSA (A^2)', 'SSA (A^2)', 'MORE' );
CREATE TABLE pdbx_struct_assembly_prop_depositor_info (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
value TEXT ,
-- ATTRIBUTE
biol_id TEXT NOT NULL ,
-- ATTRIBUTE
type ENUM_pdbx_struct_assembly_prop_depositor_info_type NOT NULL
);
--
-- (quoted from pdbx_struct_asym_genType)
-- 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 - A B
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_struct_asym_gen (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
asym_id TEXT ,
-- ATTRIBUTE
entity_inst_id TEXT NOT NULL ,
-- ATTRIBUTE
oper_expression TEXT NOT NULL
);
--
-- (quoted from pdbx_struct_biol_funcType)
-- 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 Oxygen Transport
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_struct_biol_func (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
function TEXT ,
-- ATTRIBUTE
biol_id TEXT NOT NULL ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from pdbx_struct_chem_comp_diagnosticsType)
-- Data items in the PDBX_STRUCT_CHEM_COMP_DIAGNOSTICS category provides structural diagnostics in chemical components instances. Example 1 - Q Q20 10 Strained geometry. Long carbonyl bond at C10. Q GEOMETRY
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_struct_chem_comp_diagnostics_type CASCADE;
CREATE TYPE ENUM_pdbx_struct_chem_comp_diagnostics_type AS ENUM ( 'MISSING_ATOM', 'STEREOCHEMISTRY', 'VALENCE', 'GEOMETRY', 'LABELING', 'OTHER' );
CREATE TABLE pdbx_struct_chem_comp_diagnostics (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
asym_id TEXT ,
auth_comp_id TEXT ,
auth_seq_id TEXT ,
details TEXT ,
pdb_ins_code TEXT ,
pdb_strand_id TEXT ,
seq_num INTEGER ,
type ENUM_pdbx_struct_chem_comp_diagnostics_type ,
-- ATTRIBUTE
ordinal INTEGER NOT NULL
);
--
-- (quoted from pdbx_struct_chem_comp_featureType)
-- Data items in the PDBX_STRUCT_CHEM_COMP_FEATURE category provides structural annotations in chemical components instances. Example 1 - Q Q20 10 Helix of length 4 beginning at atom position C2A. Q SECONDARY STRUCTURE
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_struct_chem_comp_feature_type CASCADE;
CREATE TYPE ENUM_pdbx_struct_chem_comp_feature_type AS ENUM ( 'SECONDARY STRUCTURE', 'STEREOCHEMISTRY', 'GEOMETRY', 'OTHER' );
CREATE TABLE pdbx_struct_chem_comp_feature (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
asym_id TEXT ,
auth_comp_id TEXT ,
auth_seq_id TEXT ,
details TEXT ,
pdb_ins_code TEXT ,
pdb_strand_id TEXT ,
seq_num INTEGER ,
type ENUM_pdbx_struct_chem_comp_feature_type ,
-- ATTRIBUTE
ordinal INTEGER NOT NULL
);
--
-- (quoted from pdbx_struct_conn_angleType)
-- Data items in the PDBX_STRUCT_CONN_ANGLE category record the angles in connections between portions of the structure. Example 1 PDB entry 2v8d A OD ASP 125 ZN A ZN 500 NE A HIS 114 104.7 A OD ASP 125 ZN A ZN 500 NE A HIS 226 91.3 A NE HIS 114 ZN A ZN 500 NE A HIS 226 120.6 A OD ASP 125 ZN A ZN 500 O A HOH 2041 172.5 A NE HIS 114 ZN A ZN 500 O A HOH 2041 80.0 A NE HIS 226 ZN A ZN 500 O A HOH 2041 91.3 A OD ASP 125 ZN A ZN 500 O A HOH 3001 76.9 A NE HIS 114 ZN A ZN 500 O A HOH 3001 112.3 A NE HIS 226 ZN A ZN 500 O A HOH 3001 127.0 A O HOH 2041 ZN A ZN 500 O A HOH 3001 95.9 A OD ASP 125 ZN A ZN 501 OE A GLU 160 89.8 A OD ASP 125 ZN A ZN 501 O A HOH 3001 95.5 A OE GLU 160 ZN A ZN 501 O A HOH 3001 109.4 A OD ASP 125 ZN A ZN 501 NE A HIS 421 90.4 A OE GLU 160 ZN A ZN 501 NE A HIS 421 111.3 A O HOH 3001 ZN A ZN 501 NE A HIS 421 138.9 B O HOH 3001 ZN B ZN 500 NE B HIS 114 106.4 B O HOH 3001 ZN B ZN 500 OD B ASP 125 100.5 B NE HIS 114 ZN B ZN 500 OD B ASP 125 115.6 B O HOH 3001 ZN B ZN 500 NE B HIS 226 123.2 B NE HIS 114 ZN B ZN 500 NE B HIS 226 123.2 B OD ASP 125 ZN B ZN 500 NE B HIS 226 82.7 B OE GLU 160 ZN B ZN 501 OD B ASP 125 148.6
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_struct_conn_angle (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"ptnr1_PDB_ins_code" TEXT ,
ptnr1_auth_alt_id TEXT ,
ptnr1_auth_asym_id TEXT ,
ptnr1_auth_atom_id TEXT ,
ptnr1_auth_comp_id TEXT ,
ptnr1_auth_seq_id TEXT ,
ptnr1_label_alt_id TEXT ,
ptnr1_label_asym_id TEXT ,
ptnr1_label_atom_id TEXT ,
ptnr1_label_comp_id TEXT ,
ptnr1_label_seq_id INTEGER ,
ptnr1_symmetry TEXT ,
"ptnr2_PDB_ins_code" TEXT ,
ptnr2_auth_alt_id TEXT ,
ptnr2_auth_asym_id TEXT ,
ptnr2_auth_atom_id TEXT ,
ptnr2_auth_comp_id TEXT ,
ptnr2_auth_seq_id TEXT ,
ptnr2_label_alt_id TEXT ,
ptnr2_label_asym_id TEXT ,
ptnr2_label_atom_id TEXT ,
ptnr2_label_comp_id TEXT ,
ptnr2_label_seq_id INTEGER ,
ptnr2_symmetry TEXT ,
"ptnr3_PDB_ins_code" TEXT ,
ptnr3_auth_alt_id TEXT ,
ptnr3_auth_asym_id TEXT ,
ptnr3_auth_atom_id TEXT ,
ptnr3_auth_comp_id TEXT ,
ptnr3_auth_seq_id TEXT ,
ptnr3_label_alt_id TEXT ,
ptnr3_label_asym_id TEXT ,
ptnr3_label_atom_id TEXT ,
ptnr3_label_comp_id TEXT ,
ptnr3_label_seq_id INTEGER ,
ptnr3_symmetry TEXT ,
-- omit an attribute having a fixed value: @units="degrees"
value DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
value_esd DECIMAL ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from pdbx_struct_group_component_rangeType)
-- Data items in the PDBX_STRUCT_GROUP_COMPONENT_RANGE category define a structural group as a continuous span chemical components. Example 1 - 1 A MLU 1 A RAM 10 1
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_struct_group_component_range (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"PDB_model_num" INTEGER ,
"beg_PDB_ins_code" TEXT ,
beg_auth_asym_id TEXT ,
beg_auth_comp_id TEXT ,
beg_auth_seq_id TEXT ,
beg_label_alt_id TEXT ,
beg_label_asym_id TEXT ,
beg_label_comp_id TEXT ,
beg_label_seq_id INTEGER ,
"end_PDB_ins_code" TEXT ,
end_auth_asym_id TEXT ,
end_auth_comp_id TEXT ,
end_auth_seq_id TEXT ,
end_label_alt_id TEXT ,
end_label_asym_id TEXT ,
end_label_comp_id TEXT ,
end_label_seq_id INTEGER ,
struct_group_id TEXT ,
-- ATTRIBUTE
ordinal INTEGER NOT NULL
);
--
-- (quoted from pdbx_struct_group_componentsType)
-- 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 1 A MLU 1 1 1 A OMZ 2 1 1 A ASN 3 1 1 A GHP 4 1 1 A GHP 5 1 1 A OMX 6 1 1 A 3FG 7 1 1 A ERE 8 1 1 A BGC 9 1 1 A RAM 10 1
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_struct_group_components (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"PDB_ins_code" TEXT ,
"PDB_model_num" INTEGER ,
auth_asym_id TEXT ,
auth_comp_id TEXT ,
auth_seq_id TEXT ,
label_alt_id TEXT ,
label_asym_id TEXT ,
label_comp_id TEXT ,
label_seq_id INTEGER ,
struct_group_id TEXT ,
-- ATTRIBUTE
ordinal INTEGER NOT NULL
);
--
-- (quoted from pdbx_struct_infoType)
-- Special features of this structural entry. Example 1 -
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_struct_info_type CASCADE;
CREATE TYPE ENUM_pdbx_struct_info_type AS ENUM ( 'nonpolymer_zero_occupancy_flag', 'polymer_zero_occupancy_flag', 'multiple_model_flag', 'multiple_model_details', 'nonpolymer_details', 'missing atoms in alternate conformations' );
CREATE TABLE pdbx_struct_info (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
-- ATTRIBUTE
type ENUM_pdbx_struct_info_type NOT NULL ,
-- ATTRIBUTE
value TEXT NOT NULL
);
--
-- (quoted from pdbx_struct_legacy_oper_listType)
-- 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 - 0.247 0.935 0.256 0.929 0.153 0.337 0.276 0.321 -0.906 -8.253 -11.743 -1.782
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_struct_legacy_oper_list (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
matrix11 DECIMAL ,
matrix12 DECIMAL ,
matrix13 DECIMAL ,
matrix21 DECIMAL ,
matrix22 DECIMAL ,
matrix23 DECIMAL ,
matrix31 DECIMAL ,
matrix32 DECIMAL ,
matrix33 DECIMAL ,
name TEXT ,
vector1 DECIMAL ,
vector2 DECIMAL ,
vector3 DECIMAL ,
-- ATTRIBUTE
id INTEGER NOT NULL
);
--
-- (quoted from pdbx_struct_linkType)
-- Data items in the PDBX_STRUCT_LINK category record details about covalent linkages in the structure. 2.217 A CO B12 201 1_555 A NE2 HIS 16 1_555 metalc 2.222 C CO B12 201 1_555 C NE2 HIS 16 1_555 metalc
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_struct_link_type CASCADE;
CREATE TYPE ENUM_pdbx_struct_link_type AS ENUM ( 'covale', 'disulf', 'hydrog', 'metalc', 'mismat', 'saltbr', 'modres', 'covale_base', 'covale_sugar', 'covale_phosphate' );
CREATE TABLE pdbx_struct_link (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
pdbx_dist_value DECIMAL CHECK ( pdbx_dist_value >= 0.0 ) ,
ptnr1_label_alt_id TEXT ,
ptnr1_label_asym_id TEXT ,
ptnr1_label_atom_id TEXT ,
ptnr1_label_comp_id TEXT ,
ptnr1_label_ins_code TEXT ,
ptnr1_label_seq_id INTEGER ,
ptnr1_symmetry TEXT ,
ptnr2_label_alt_id TEXT ,
ptnr2_label_asym_id TEXT ,
ptnr2_label_atom_id TEXT ,
ptnr2_label_comp_id TEXT ,
ptnr2_label_ins_code TEXT ,
ptnr2_label_seq_id INTEGER ,
ptnr2_symmetry TEXT ,
type ENUM_pdbx_struct_link_type ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from pdbx_struct_mod_residueType)
-- 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 A CRW 66 CIRCULARIZED TRI-PEPTIDE CHROMOPHORE ALA A CRW 66 CIRCULARIZED TRI-PEPTIDE CHROMOPHORE SER A CRW 66 CIRCULARIZED TRI-PEPTIDE CHROMOPHORE GLY
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_struct_mod_residue (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"PDB_ins_code" TEXT ,
"PDB_model_num" INTEGER ,
auth_asym_id TEXT ,
auth_comp_id TEXT ,
auth_seq_id TEXT ,
details TEXT ,
label_asym_id TEXT ,
label_comp_id TEXT ,
label_seq_id INTEGER ,
parent_comp_id TEXT ,
-- ATTRIBUTE
id INTEGER NOT NULL
);
--
-- (quoted from pdbx_struct_msym_genType)
-- 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 -
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_struct_msym_gen (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- ATTRIBUTE
entity_inst_id TEXT NOT NULL ,
-- ATTRIBUTE
msym_id TEXT NOT NULL ,
-- ATTRIBUTE
oper_expression TEXT NOT NULL
);
--
-- (quoted from pdbx_struct_ncs_virus_genType)
-- Data items in the PDBX_STRUCT_NCS_VIRUS_GEN category record details about the generation of virus structures from NCS matrix operators. Example 1 A 1 A B 2 B C 3 C
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_struct_ncs_virus_gen (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
asym_id TEXT ,
oper_id INTEGER ,
pdb_chain_id TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from pdbx_struct_oper_listType)
-- 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 - 0.247 0.935 0.256 0.929 0.153 0.337 0.276 0.321 -0.906 point symmetry operation -8.253 -11.743 -1.782
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_struct_oper_list_type CASCADE;
CREATE TYPE ENUM_pdbx_struct_oper_list_type AS ENUM ( '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' );
CREATE TABLE pdbx_struct_oper_list (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
full_matrix TEXT ,
matrix11 DECIMAL ,
matrix12 DECIMAL ,
matrix13 DECIMAL ,
matrix21 DECIMAL ,
matrix22 DECIMAL ,
matrix23 DECIMAL ,
matrix31 DECIMAL ,
matrix32 DECIMAL ,
matrix33 DECIMAL ,
name TEXT ,
symmetry_operation TEXT ,
type ENUM_pdbx_struct_oper_list_type ,
vector1 DECIMAL ,
vector2 DECIMAL ,
vector3 DECIMAL ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from pdbx_struct_oper_list_depositor_infoType)
-- 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 - 0.247 0.935 0.256 0.929 0.153 0.337 0.276 0.321 -0.906 point symmetry operation -8.253 -11.743 -1.782
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_struct_oper_list_depositor_info_type CASCADE;
CREATE TYPE ENUM_pdbx_struct_oper_list_depositor_info_type AS ENUM ( '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' );
CREATE TABLE pdbx_struct_oper_list_depositor_info (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
matrix11 DECIMAL ,
matrix12 DECIMAL ,
matrix13 DECIMAL ,
matrix21 DECIMAL ,
matrix22 DECIMAL ,
matrix23 DECIMAL ,
matrix31 DECIMAL ,
matrix32 DECIMAL ,
matrix33 DECIMAL ,
name TEXT ,
symmetry_operation TEXT ,
type ENUM_pdbx_struct_oper_list_depositor_info_type ,
vector1 DECIMAL ,
vector2 DECIMAL ,
vector3 DECIMAL ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from pdbx_struct_pack_genType)
-- 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 .4 .3 .2
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_struct_pack_gen (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
color_blue DECIMAL ,
color_green DECIMAL ,
color_red DECIMAL ,
crystal_type INTEGER ,
packing_type INTEGER ,
-- ATTRIBUTE
asym_id TEXT NOT NULL ,
-- ATTRIBUTE
id TEXT NOT NULL ,
-- ATTRIBUTE
symmetry TEXT NOT NULL
);
--
-- (quoted from pdbx_struct_ref_seq_deletionType)
-- 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 A LEU P15456 UNP 23 A THR P15456 UNP 24 A GLN P15456 UNP 25
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_struct_ref_seq_deletion (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
asym_id TEXT ,
comp_id TEXT ,
db_code TEXT ,
db_name TEXT ,
db_seq_id INTEGER ,
details TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from pdbx_struct_ref_seq_depositor_infoType)
-- 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 - 18 276 1
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_struct_ref_seq_depositor_info (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
db_accession TEXT ,
-- xsd:restriction/xsd:minInclusive="1"
db_align_beg INTEGER CHECK ( db_align_beg >= 1 ) ,
-- xsd:restriction/xsd:minInclusive="1"
db_align_end INTEGER CHECK ( db_align_end >= 1 ) ,
db_code TEXT ,
db_name TEXT ,
db_seq_one_letter_code TEXT ,
details TEXT ,
entity_id TEXT ,
seq_align_begin TEXT ,
seq_align_end TEXT ,
-- ATTRIBUTE
ref_id TEXT NOT NULL
);
--
-- (quoted from pdbx_struct_ref_seq_dif_depositor_infoType)
-- 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 - ALA 181 GLU 301 1
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_struct_ref_seq_dif_depositor_info_annotation CASCADE;
CREATE TYPE ENUM_pdbx_struct_ref_seq_dif_depositor_info_annotation AS ENUM ( 'engineered mutation', 'cloning artifact', 'variant', 'expression tag', 'insertion', 'deletion', 'microheterogeneity', 'chromophore', 'linker', 'conflict', 'acetylation', 'amidation', 'initiating methionine' );
CREATE TABLE pdbx_struct_ref_seq_dif_depositor_info (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
annotation ENUM_pdbx_struct_ref_seq_dif_depositor_info_annotation ,
auth_mon_id TEXT ,
auth_seq_id INTEGER ,
db_accession TEXT ,
db_code TEXT ,
db_mon_id TEXT ,
db_name TEXT ,
-- xsd:restriction/xsd:minInclusive="1"
db_seq_id INTEGER CHECK ( db_seq_id >= 1 ) ,
details TEXT ,
entity_id TEXT ,
ref_id TEXT ,
-- ATTRIBUTE
ordinal INTEGER NOT NULL
);
--
-- (quoted from pdbx_struct_ref_seq_feature_propType)
-- Data items in the PDBX_STRUCT_REF_SEQ_FEATURE_PROP category provide a mechanism for identifying and annotating properties of sequence features. Example 1 - GLU 100 Special splice at ... PHE 104 VARIABLE_SPLICING VSP_003456
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_struct_ref_seq_feature_prop (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
beg_db_mon_id TEXT ,
beg_db_seq_id INTEGER ,
details TEXT ,
end_db_mon_id TEXT ,
end_db_seq_id INTEGER ,
type TEXT ,
value TEXT ,
-- ATTRIBUTE
feature_id INTEGER NOT NULL ,
-- ATTRIBUTE
property_id INTEGER NOT NULL
);
--
-- (quoted from pdbx_struct_ref_seq_insertionType)
-- 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 A A 104 GLY P00752 UNP INSERTION 102 A A 105 TRP P00752 UNP INSERTION 103
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_struct_ref_seq_insertion (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"PDB_ins_code" TEXT ,
asym_id TEXT ,
auth_asym_id TEXT ,
auth_seq_id TEXT ,
comp_id TEXT ,
db_code TEXT ,
db_name TEXT ,
details TEXT ,
seq_id INTEGER ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from pdbx_struct_sheet_hbondType)
-- 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_struct_sheet_hbond (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"range_1_PDB_ins_code" TEXT ,
range_1_auth_asym_id TEXT ,
range_1_auth_atom_id TEXT ,
range_1_auth_comp_id TEXT ,
range_1_auth_seq_id TEXT ,
range_1_label_asym_id TEXT ,
range_1_label_atom_id TEXT ,
range_1_label_comp_id TEXT ,
range_1_label_seq_id INTEGER ,
"range_2_PDB_ins_code" TEXT ,
range_2_auth_asym_id TEXT ,
range_2_auth_atom_id TEXT ,
range_2_auth_comp_id TEXT ,
range_2_auth_seq_id TEXT ,
range_2_label_asym_id TEXT ,
range_2_label_atom_id TEXT ,
range_2_label_comp_id TEXT ,
range_2_label_seq_id INTEGER ,
-- ATTRIBUTE
range_id_1 TEXT NOT NULL ,
-- ATTRIBUTE
range_id_2 TEXT NOT NULL ,
-- ATTRIBUTE
sheet_id TEXT NOT NULL
);
--
-- (quoted from pdbx_struct_special_symmetryType)
-- Data items in the PDBX_STRUCT_SPECIAL_SYMMETRY category list the molecular components that lie on special symmetry positions. Example 1 1 Q ATP 412
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_struct_special_symmetry (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"PDB_ins_code" TEXT ,
"PDB_model_num" INTEGER ,
auth_asym_id TEXT ,
auth_comp_id TEXT ,
auth_seq_id TEXT ,
label_alt_id TEXT ,
label_asym_id TEXT ,
label_comp_id TEXT ,
label_seq_id INTEGER ,
-- ATTRIBUTE
id INTEGER NOT NULL
);
--
-- (quoted from pdbx_sugar_phosphate_geometryType)
-- 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 - A 1 A A 1 140.1
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_sugar_phosphate_geometry (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
auth_asym_id TEXT ,
auth_seq_id TEXT ,
c1_c2 DECIMAL ,
c1_c2_c3 DECIMAL ,
c1_c2_c3_c4 DECIMAL ,
c1_n1_9_c2_4 DECIMAL ,
c1_n1_9_c6_8 DECIMAL ,
c1_n9_1 DECIMAL ,
c2_c1_n1_9 DECIMAL ,
c2_c3 DECIMAL ,
c2_c3_c4 DECIMAL ,
c2_c3_c4_o4 DECIMAL ,
c2_c3_o3 DECIMAL ,
c3_c4 DECIMAL ,
c3_c4_o4 DECIMAL ,
c3_c4_o4_c1 DECIMAL ,
c3_o3 DECIMAL ,
c3_o3_p DECIMAL ,
c3_o3_p_o5 DECIMAL ,
c4_c3_o3 DECIMAL ,
c4_c3_o3_p DECIMAL ,
c4_o4 DECIMAL ,
c4_o4_c1 DECIMAL ,
c4_o4_c1_c2 DECIMAL ,
c4_o4_c1_n1_9 DECIMAL ,
c5_c4 DECIMAL ,
c5_c4_c3 DECIMAL ,
c5_c4_c3_c2 DECIMAL ,
c5_c4_c3_o3 DECIMAL ,
c5_c4_o4 DECIMAL ,
label_asym_id TEXT ,
label_comp_id TEXT ,
label_seq_id INTEGER ,
maxtorsion DECIMAL ,
model_id INTEGER ,
n1_c2 DECIMAL ,
n1_c6 DECIMAL ,
n9_c4 DECIMAL ,
n9_c8 DECIMAL ,
neighbor_comp_id_3prime TEXT ,
neighbor_comp_id_5prime TEXT ,
next_c3_o3_p_o5 DECIMAL ,
next_c4_c3_o3_p DECIMAL ,
next_c4_o4_c1_n1_9 DECIMAL ,
next_c5_c4_c3_o3 DECIMAL ,
next_label_comp_id TEXT ,
next_label_seq_id INTEGER ,
next_o3_p_o5_c5 DECIMAL ,
next_o4_c1_n1_9_c2_4 DECIMAL ,
next_o5_c5_c4_c3 DECIMAL ,
next_p_o5_c5_c4 DECIMAL ,
o1p_p_o2p DECIMAL ,
o3_c3_c2_o2 DECIMAL ,
o3_p DECIMAL ,
o3_p_o5 DECIMAL ,
o3_p_o5_c5 DECIMAL ,
o4_c1 DECIMAL ,
o4_c1_c2 DECIMAL ,
o4_c1_c2_c3 DECIMAL ,
o4_c1_n1_9 DECIMAL ,
o4_c1_n1_9_c2_4 DECIMAL ,
o4_c1_n1_9_c6_8 DECIMAL ,
o4_c4_c3_o3 DECIMAL ,
o5_c5 DECIMAL ,
o5_c5_c4 DECIMAL ,
o5_c5_c4_c3 DECIMAL ,
o5_c5_c4_o4 DECIMAL ,
p_o1p DECIMAL ,
p_o2p DECIMAL ,
p_o5 DECIMAL ,
p_o5_c5 DECIMAL ,
p_o5_c5_c4 DECIMAL ,
pseudorot DECIMAL ,
-- ATTRIBUTE
id INTEGER NOT NULL
);
--
-- (quoted from pdbx_summary_flagsType)
-- Container category for a list of feature flags associated with each structure entry.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_summary_flags_flag_value CASCADE;
CREATE TYPE ENUM_pdbx_summary_flags_flag_value AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_pdbx_summary_flags_flag_id CASCADE;
CREATE TYPE ENUM_pdbx_summary_flags_flag_id AS ENUM ( 'experimental_data_Y_N', 'anisotropic_refinement_Y_N' );
CREATE TABLE pdbx_summary_flags (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
flag_value ENUM_pdbx_summary_flags_flag_value ,
-- ATTRIBUTE
entry_id TEXT NOT NULL ,
-- ATTRIBUTE
flag_id ENUM_pdbx_summary_flags_flag_id NOT NULL
);
--
-- (quoted from pdbx_supporting_exp_data_setType)
-- Data items in the PDBX_SUPPORTING_EXP_DATA_SET category record to experimental data set dependencies for this entry. Example 1 - X-ray structure factor amplitudes 1 2
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_supporting_exp_data_set (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
data_content_type TEXT ,
data_version_major INTEGER ,
data_version_minor INTEGER ,
details TEXT ,
-- ATTRIBUTE
ordinal INTEGER NOT NULL
);
--
-- (quoted from pdbx_tableinfoType)
-- 1 1 summary data STRUCTURE 1 1
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_tableinfo (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"WWW_Report_Criteria" INTEGER ,
"WWW_Selection_Criteria" INTEGER ,
description TEXT ,
group_name TEXT ,
table_serial_no INTEGER ,
type INTEGER ,
-- ATTRIBUTE
tablename TEXT NOT NULL
);
--
-- (quoted from pdbx_trna_infoType)
-- 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 Yeast Phenylalanine T-RNA 1
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_trna_info (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
name TEXT ,
num_per_asym_unit INTEGER ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from pdbx_unobs_or_zero_occ_atomsType)
-- 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 1 A CG ARG 412 1 Y 1 A CD ARG 412 1 Y 1 A NE ARG 412 1 Y 1 A CZ ARG 412 1 Y 1 A NH1 ARG 412 1 Y 1 A NH2 ARG 412 1 Y
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_unobs_or_zero_occ_atoms_occupancy_flag CASCADE;
CREATE TYPE ENUM_pdbx_unobs_or_zero_occ_atoms_occupancy_flag AS ENUM ( '1', '0' );
DROP TYPE IF EXISTS ENUM_pdbx_unobs_or_zero_occ_atoms_polymer_flag CASCADE;
CREATE TYPE ENUM_pdbx_unobs_or_zero_occ_atoms_polymer_flag AS ENUM ( 'Y', 'N' );
CREATE TABLE pdbx_unobs_or_zero_occ_atoms (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"PDB_ins_code" TEXT ,
"PDB_model_num" INTEGER ,
auth_asym_id TEXT ,
auth_atom_id TEXT ,
auth_comp_id TEXT ,
auth_seq_id TEXT ,
label_alt_id TEXT ,
label_asym_id TEXT ,
label_atom_id TEXT ,
label_comp_id TEXT ,
label_seq_id INTEGER ,
occupancy_flag ENUM_pdbx_unobs_or_zero_occ_atoms_occupancy_flag ,
polymer_flag ENUM_pdbx_unobs_or_zero_occ_atoms_polymer_flag ,
-- ATTRIBUTE
id INTEGER NOT NULL
);
--
-- (quoted from pdbx_unobs_or_zero_occ_residuesType)
-- 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 1 B VAL 36 1 Y 1 B ARG 108 1 Y 1 D PPI 438 1 N
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_unobs_or_zero_occ_residues_occupancy_flag CASCADE;
CREATE TYPE ENUM_pdbx_unobs_or_zero_occ_residues_occupancy_flag AS ENUM ( '1', '0' );
DROP TYPE IF EXISTS ENUM_pdbx_unobs_or_zero_occ_residues_polymer_flag CASCADE;
CREATE TYPE ENUM_pdbx_unobs_or_zero_occ_residues_polymer_flag AS ENUM ( 'Y', 'N' );
CREATE TABLE pdbx_unobs_or_zero_occ_residues (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"PDB_ins_code" TEXT ,
"PDB_model_num" INTEGER ,
auth_asym_id TEXT ,
auth_comp_id TEXT ,
auth_seq_id TEXT ,
label_asym_id TEXT ,
label_comp_id TEXT ,
label_seq_id INTEGER ,
occupancy_flag ENUM_pdbx_unobs_or_zero_occ_residues_occupancy_flag ,
polymer_flag ENUM_pdbx_unobs_or_zero_occ_residues_polymer_flag ,
-- ATTRIBUTE
id INTEGER NOT NULL
);
--
-- (quoted from pdbx_unpairType)
-- 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 A 1 T 21
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_unpair (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
residue_name TEXT ,
residue_number TEXT ,
-- ATTRIBUTE
chain_id TEXT NOT NULL
);
--
-- (quoted from pdbx_val_angleType)
-- 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_val_angle (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- omit an attribute having a fixed value: @units="degrees"
angle DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
angle_deviation DECIMAL ,
"auth_PDB_insert_id_1" TEXT ,
"auth_PDB_insert_id_2" TEXT ,
"auth_PDB_insert_id_3" TEXT ,
auth_asym_id_1 TEXT ,
auth_asym_id_2 TEXT ,
auth_asym_id_3 TEXT ,
auth_atom_id_1 TEXT ,
auth_atom_id_2 TEXT ,
auth_atom_id_3 TEXT ,
auth_comp_id_1 TEXT ,
auth_comp_id_2 TEXT ,
auth_comp_id_3 TEXT ,
auth_seq_id_1 TEXT ,
auth_seq_id_2 TEXT ,
auth_seq_id_3 TEXT ,
label_alt_id_1 TEXT ,
label_alt_id_2 TEXT ,
label_alt_id_3 TEXT ,
label_asym_id_1 TEXT ,
label_asym_id_2 TEXT ,
label_asym_id_3 TEXT ,
label_atom_id_1 TEXT ,
label_atom_id_2 TEXT ,
label_atom_id_3 TEXT ,
label_comp_id_1 TEXT ,
label_comp_id_2 TEXT ,
label_comp_id_3 TEXT ,
label_seq_id_1 INTEGER ,
label_seq_id_2 INTEGER ,
label_seq_id_3 INTEGER ,
model_id INTEGER ,
-- ATTRIBUTE
id INTEGER NOT NULL
);
--
-- (quoted from pdbx_val_bondType)
-- 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_val_bond (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"auth_PDB_insert_id_1" TEXT ,
"auth_PDB_insert_id_2" TEXT ,
auth_asym_id_1 TEXT ,
auth_asym_id_2 TEXT ,
auth_atom_id_1 TEXT ,
auth_atom_id_2 TEXT ,
auth_comp_id_1 TEXT ,
auth_comp_id_2 TEXT ,
auth_seq_id_1 TEXT ,
auth_seq_id_2 TEXT ,
-- omit an attribute having a fixed value: @units="angstroms"
bond DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms"
bond_deviation DECIMAL ,
label_alt_id_1 TEXT ,
label_alt_id_2 TEXT ,
label_asym_id_1 TEXT ,
label_asym_id_2 TEXT ,
label_atom_id_1 TEXT ,
label_atom_id_2 TEXT ,
label_comp_id_1 TEXT ,
label_comp_id_2 TEXT ,
label_seq_id_1 INTEGER ,
label_seq_id_2 INTEGER ,
model_id INTEGER ,
-- ATTRIBUTE
id INTEGER NOT NULL
);
--
-- (quoted from pdbx_val_chiralType)
-- Data items in the PDBX_VAL_CHIRAL category list the atoms with nonstandard chiralities. This is a completely derived category. Do not edit.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_val_chiral (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"auth_PDB_insert_id" TEXT ,
auth_asym_id TEXT ,
auth_comp_id TEXT ,
auth_seq_id TEXT ,
chiral_center_atom_alt_id TEXT ,
chiral_center_atom_name TEXT ,
chiral_neighbor_atom_alt_id TEXT ,
chiral_neighbor_atom_name TEXT ,
label_asym_id TEXT ,
label_comp_id TEXT ,
label_seq_id INTEGER ,
model_id INTEGER ,
-- ATTRIBUTE
id INTEGER NOT NULL
);
--
-- (quoted from pdbx_val_contactType)
-- 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_val_contact (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"auth_PDB_insert_id_1" TEXT ,
"auth_PDB_insert_id_2" TEXT ,
auth_asym_id_1 TEXT ,
auth_asym_id_2 TEXT ,
auth_atom_id_1 TEXT ,
auth_atom_id_2 TEXT ,
auth_comp_id_1 TEXT ,
auth_comp_id_2 TEXT ,
auth_seq_id_1 TEXT ,
auth_seq_id_2 TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
dist DECIMAL CHECK ( dist >= 0.0 ) ,
label_alt_id_1 TEXT ,
label_alt_id_2 TEXT ,
label_asym_id_1 TEXT ,
label_asym_id_2 TEXT ,
label_atom_id_1 TEXT ,
label_atom_id_2 TEXT ,
label_comp_id_1 TEXT ,
label_comp_id_2 TEXT ,
label_seq_id_1 INTEGER ,
label_seq_id_2 INTEGER ,
model_id INTEGER ,
-- ATTRIBUTE
id INTEGER NOT NULL
);
--
-- (quoted from pdbx_val_sym_contactType)
-- 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_val_sym_contact (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"auth_PDB_insert_id_1" TEXT ,
"auth_PDB_insert_id_2" TEXT ,
auth_asym_id_1 TEXT ,
auth_asym_id_2 TEXT ,
auth_atom_id_1 TEXT ,
auth_atom_id_2 TEXT ,
auth_comp_id_1 TEXT ,
auth_comp_id_2 TEXT ,
auth_seq_id_1 TEXT ,
auth_seq_id_2 TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
dist DECIMAL CHECK ( dist >= 0.0 ) ,
label_alt_id_1 TEXT ,
label_alt_id_2 TEXT ,
label_asym_id_1 TEXT ,
label_asym_id_2 TEXT ,
label_atom_id_1 TEXT ,
label_atom_id_2 TEXT ,
label_comp_id_1 TEXT ,
label_comp_id_2 TEXT ,
label_seq_id_1 INTEGER ,
label_seq_id_2 INTEGER ,
model_id INTEGER ,
site_symmetry_1 TEXT ,
site_symmetry_2 TEXT ,
-- ATTRIBUTE
id INTEGER NOT NULL
);
--
-- (quoted from pdbx_validate_chiralType)
-- 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 0 ASP B 405 ALPHA-CARBON 150.48
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_validate_chiral (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"PDB_ins_code" TEXT ,
"PDB_model_num" INTEGER ,
auth_asym_id TEXT ,
auth_atom_id TEXT ,
auth_comp_id TEXT ,
auth_seq_id TEXT ,
details TEXT ,
label_alt_id TEXT ,
-- xsd:restriction/xsd:maxInclusive="180.0"
-- xsd:restriction/xsd:minInclusive="-180.0"
omega DECIMAL CHECK ( omega >= -180.0 AND omega <= 180.0 ) ,
-- ATTRIBUTE
id INTEGER NOT NULL
);
--
-- (quoted from pdbx_validate_close_contactType)
-- 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 1 B B VAL ARG 36 108 2.16 1 B B ARG VAL 108 36 2.16
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_validate_close_contact (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"PDB_ins_code_1" TEXT ,
"PDB_ins_code_2" TEXT ,
"PDB_model_num" INTEGER ,
auth_asym_id_1 TEXT ,
auth_asym_id_2 TEXT ,
auth_atom_id_1 TEXT ,
auth_atom_id_2 TEXT ,
auth_comp_id_1 TEXT ,
auth_comp_id_2 TEXT ,
auth_seq_id_1 TEXT ,
auth_seq_id_2 TEXT ,
-- omit an attribute having a fixed value: @units="angstroms"
dist DECIMAL ,
label_alt_id_1 TEXT ,
label_alt_id_2 TEXT ,
symm_as_xyz_1 TEXT ,
symm_as_xyz_2 TEXT ,
-- ATTRIBUTE
id INTEGER NOT NULL
);
--
-- (quoted from pdbx_validate_main_chain_planeType)
-- 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 0 G TRP 20 29.901 0 G TRP 21 -42.450
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_validate_main_chain_plane (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"PDB_ins_code" TEXT ,
"PDB_model_num" INTEGER ,
auth_asym_id TEXT ,
auth_comp_id TEXT ,
auth_seq_id TEXT ,
-- omit an attribute having a fixed value: @units="degrees"
improper_torsion_angle DECIMAL ,
label_alt_id TEXT ,
-- ATTRIBUTE
id INTEGER NOT NULL
);
--
-- (quoted from pdbx_validate_peptide_omegaType)
-- 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 0 ASP ARG A A 414 413 147.84 0 ASN ALA B B 289 288 -39.12
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_validate_peptide_omega (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"PDB_ins_code_1" TEXT ,
"PDB_ins_code_2" TEXT ,
"PDB_model_num" INTEGER ,
auth_asym_id_1 TEXT ,
auth_asym_id_2 TEXT ,
auth_comp_id_1 TEXT ,
auth_comp_id_2 TEXT ,
auth_seq_id_1 TEXT ,
auth_seq_id_2 TEXT ,
label_alt_id_1 TEXT ,
label_alt_id_2 TEXT ,
-- xsd:restriction/xsd:maxInclusive="180.0"
-- xsd:restriction/xsd:minInclusive="-180.0"
omega DECIMAL CHECK ( omega >= -180.0 AND omega <= 180.0 ) ,
-- ATTRIBUTE
id INTEGER NOT NULL
);
--
-- (quoted from pdbx_validate_planes_atomType)
-- Data items in the PDBX_VALIDATE_PLANES_ATOM category list the residues that contain unexpected deviations from planes centers. Example 1 1 0.003 DG N1 A 3 1 1 0.011 DG C2 A 3 1 1 0.074 DG N2 A 3 1 1 0.005 DG N3 A 3 1 1 0.010 DG C4 A 3 1 1 0.029 DG C5 A 3 1 1 0.039 DG C6 A 3 1 1 0.074 DG O6 A 3 1 1 0.050 DG N7 A 3 1 1 0.129 DG C8 A 3 1 1 0.033 DG N9 A 3 1 1 0.147 DG C1' A 3 1 1 0.069 DT N1 A 4 2
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_validate_planes_atom (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"PDB_ins_code" TEXT ,
"PDB_model_num" INTEGER ,
-- omit an attribute having a fixed value: @units="angstroms_squared"
atom_deviation DECIMAL ,
auth_asym_id TEXT ,
auth_atom_id TEXT ,
auth_comp_id TEXT ,
auth_seq_id TEXT ,
plane_id INTEGER ,
-- ATTRIBUTE
id INTEGER NOT NULL
);
--
-- (quoted from pdbx_validate_polymer_linkageType)
-- 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 1 B B VAL ARG 107 108 3.16 1 B B ARG LYS 110 110 2.95
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_validate_polymer_linkage (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"PDB_ins_code_1" TEXT ,
"PDB_ins_code_2" TEXT ,
"PDB_model_num" INTEGER ,
auth_asym_id_1 TEXT ,
auth_asym_id_2 TEXT ,
auth_atom_id_1 TEXT ,
auth_atom_id_2 TEXT ,
auth_comp_id_1 TEXT ,
auth_comp_id_2 TEXT ,
auth_seq_id_1 TEXT ,
auth_seq_id_2 TEXT ,
-- omit an attribute having a fixed value: @units="angstroms"
dist DECIMAL ,
label_alt_id_1 TEXT ,
label_alt_id_2 TEXT ,
-- ATTRIBUTE
id INTEGER NOT NULL
);
--
-- (quoted from pdbx_validate_rmsd_angleType)
-- 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 0 -3.14 117.16 A A A NE CZ NH2 ARG ARG ARG 35 35 35 N 0 34.68 148.88 A A A CB CG CD GLU GLU GLU 166 166 166 N
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_validate_rmsd_angle (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"PDB_ins_code_1" TEXT ,
"PDB_ins_code_2" TEXT ,
"PDB_ins_code_3" TEXT ,
"PDB_model_num" INTEGER ,
-- omit an attribute having a fixed value: @units="degrees"
angle_deviation DECIMAL ,
-- xsd:restriction/xsd:minInclusive="0.0"
angle_standard_deviation DECIMAL CHECK ( angle_standard_deviation >= 0.0 ) ,
-- omit an attribute having a fixed value: @units="degrees"
angle_target_value DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
angle_value DECIMAL ,
auth_asym_id_1 TEXT ,
auth_asym_id_2 TEXT ,
auth_asym_id_3 TEXT ,
auth_atom_id_1 TEXT ,
auth_atom_id_2 TEXT ,
auth_atom_id_3 TEXT ,
auth_comp_id_1 TEXT ,
auth_comp_id_2 TEXT ,
auth_comp_id_3 TEXT ,
auth_seq_id_1 TEXT ,
auth_seq_id_2 TEXT ,
auth_seq_id_3 TEXT ,
label_alt_id_1 TEXT ,
label_alt_id_2 TEXT ,
label_alt_id_3 TEXT ,
linker_flag TEXT ,
-- ATTRIBUTE
id INTEGER NOT NULL
);
--
-- (quoted from pdbx_validate_rmsd_bondType)
-- 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 0 A A CD CE LYS LYS 152 152 -0.372 1.136 N 0 A A CG CD GLU GLU 166 166 -0.622 0.893 N
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_validate_rmsd_bond (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"PDB_ins_code_1" TEXT ,
"PDB_ins_code_2" TEXT ,
"PDB_model_num" INTEGER ,
auth_asym_id_1 TEXT ,
auth_asym_id_2 TEXT ,
auth_atom_id_1 TEXT ,
auth_atom_id_2 TEXT ,
auth_comp_id_1 TEXT ,
auth_comp_id_2 TEXT ,
auth_seq_id_1 TEXT ,
auth_seq_id_2 TEXT ,
-- omit an attribute having a fixed value: @units="angstroms"
bond_deviation DECIMAL ,
-- xsd:restriction/xsd:minInclusive="0.0"
bond_standard_deviation DECIMAL CHECK ( bond_standard_deviation >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
bond_target_value DECIMAL CHECK ( bond_target_value >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
bond_value DECIMAL CHECK ( bond_value >= 0.0 ) ,
label_alt_id_1 TEXT ,
label_alt_id_2 TEXT ,
linker_flag TEXT ,
-- ATTRIBUTE
id INTEGER NOT NULL
);
--
-- (quoted from pdbx_validate_symm_contactType)
-- 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 1 O O HOH HOH 70 70 2.05 1555 7555
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_validate_symm_contact (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"PDB_ins_code_1" TEXT ,
"PDB_ins_code_2" TEXT ,
"PDB_model_num" INTEGER ,
auth_asym_id_1 TEXT ,
auth_asym_id_2 TEXT ,
auth_atom_id_1 TEXT ,
auth_atom_id_2 TEXT ,
auth_comp_id_1 TEXT ,
auth_comp_id_2 TEXT ,
auth_seq_id_1 TEXT ,
auth_seq_id_2 TEXT ,
-- omit an attribute having a fixed value: @units="angstroms"
dist DECIMAL ,
label_alt_id_1 TEXT ,
label_alt_id_2 TEXT ,
site_symmetry_1 TEXT ,
site_symmetry_2 TEXT ,
-- ATTRIBUTE
id INTEGER NOT NULL
);
--
-- (quoted from pdbx_validate_torsionType)
-- Data items in the PDBX_VALIDATE_TORSION category list the residues with torsion angles outside the expected ramachandran regions Example 1 1 A SER 12 -64.75 2.02 1 A THR 22 -116.30 61.44
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_validate_torsion (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"PDB_ins_code" TEXT ,
"PDB_model_num" INTEGER ,
auth_asym_id TEXT ,
auth_comp_id TEXT ,
auth_seq_id TEXT ,
label_alt_id TEXT ,
-- xsd:restriction/xsd:maxInclusive="180.0"
-- xsd:restriction/xsd:minInclusive="-180.0"
phi DECIMAL CHECK ( phi >= -180.0 AND phi <= 180.0 ) ,
-- xsd:restriction/xsd:maxInclusive="180.0"
-- xsd:restriction/xsd:minInclusive="-180.0"
psi DECIMAL CHECK ( psi >= -180.0 AND psi <= 180.0 ) ,
-- ATTRIBUTE
id INTEGER NOT NULL
);
--
-- (quoted from pdbx_versionType)
-- Data items in the PDBX_VERSION category record details about the version of this entry. Example 1 - Primary citation page numbers added. 2011-05-02
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_version_revision_type CASCADE;
CREATE TYPE ENUM_pdbx_version_revision_type AS ENUM ( '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' );
CREATE TABLE pdbx_version (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
-- map XSD date (xsd:date) to SQL DATE
revision_date DATE ,
-- ATTRIBUTE
entry_id TEXT NOT NULL ,
-- ATTRIBUTE
major_version INTEGER NOT NULL ,
-- ATTRIBUTE
minor_version TEXT NOT NULL ,
-- ATTRIBUTE
revision_type ENUM_pdbx_version_revision_type NOT NULL
);
--
-- (quoted from pdbx_view_itemType)
-- 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_pdbx_view_item_item_view_allow_alternate_value CASCADE;
CREATE TYPE ENUM_pdbx_view_item_item_view_allow_alternate_value AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_pdbx_view_item_item_view_mandatory_code CASCADE;
CREATE TYPE ENUM_pdbx_view_item_item_view_mandatory_code AS ENUM ( 'Y', 'N', 'H' );
CREATE TABLE pdbx_view_item (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
category_id TEXT ,
item_view_allow_alternate_value ENUM_pdbx_view_item_item_view_allow_alternate_value ,
item_view_mandatory_code ENUM_pdbx_view_item_item_view_mandatory_code ,
item_view_name TEXT ,
-- ATTRIBUTE
item_name TEXT NOT NULL
);
--
-- (quoted from pdbx_virtual_angleType)
-- 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 - 111.6
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_virtual_angle (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
atom_site_auth_asym_id_1 TEXT ,
atom_site_auth_asym_id_2 TEXT ,
atom_site_auth_asym_id_3 TEXT ,
atom_site_auth_atom_id_1 TEXT ,
atom_site_auth_atom_id_2 TEXT ,
atom_site_auth_atom_id_3 TEXT ,
atom_site_auth_comp_id_1 TEXT ,
atom_site_auth_comp_id_2 TEXT ,
atom_site_auth_comp_id_3 TEXT ,
atom_site_auth_seq_id_1 TEXT ,
atom_site_auth_seq_id_2 TEXT ,
atom_site_auth_seq_id_3 TEXT ,
atom_site_label_alt_id_1 TEXT ,
atom_site_label_alt_id_2 TEXT ,
atom_site_label_alt_id_3 TEXT ,
atom_site_label_asym_id_1 TEXT ,
atom_site_label_asym_id_2 TEXT ,
atom_site_label_asym_id_3 TEXT ,
atom_site_label_atom_id_1 TEXT ,
atom_site_label_atom_id_2 TEXT ,
atom_site_label_atom_id_3 TEXT ,
atom_site_label_comp_id_1 TEXT ,
atom_site_label_comp_id_2 TEXT ,
atom_site_label_comp_id_3 TEXT ,
atom_site_label_seq_id_1 INTEGER ,
atom_site_label_seq_id_2 INTEGER ,
atom_site_label_seq_id_3 INTEGER ,
-- omit an attribute having a fixed value: @units="degrees"
value DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
value_esd DECIMAL ,
-- ATTRIBUTE
atom_site_id_1 TEXT NOT NULL ,
-- ATTRIBUTE
atom_site_id_2 TEXT NOT NULL ,
-- ATTRIBUTE
atom_site_id_3 TEXT NOT NULL ,
-- ATTRIBUTE
model_id INTEGER NOT NULL ,
-- ATTRIBUTE
site_symmetry_1 TEXT NOT NULL ,
-- ATTRIBUTE
site_symmetry_2 TEXT NOT NULL ,
-- ATTRIBUTE
site_symmetry_3 TEXT NOT NULL
);
--
-- (quoted from pdbx_virtual_bondType)
-- 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 - 3.40
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_virtual_bond (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
atom_site_auth_asym_id_1 TEXT ,
atom_site_auth_asym_id_2 TEXT ,
atom_site_auth_atom_id_1 TEXT ,
atom_site_auth_atom_id_2 TEXT ,
atom_site_auth_comp_id_1 TEXT ,
atom_site_auth_comp_id_2 TEXT ,
atom_site_auth_seq_id_1 TEXT ,
atom_site_auth_seq_id_2 INTEGER ,
atom_site_label_alt_id_1 TEXT ,
atom_site_label_alt_id_2 TEXT ,
atom_site_label_asym_id_1 TEXT ,
atom_site_label_asym_id_2 TEXT ,
atom_site_label_atom_id_1 TEXT ,
atom_site_label_atom_id_2 TEXT ,
atom_site_label_comp_id_1 TEXT ,
atom_site_label_comp_id_2 TEXT ,
atom_site_label_seq_id_1 INTEGER ,
atom_site_label_seq_id_2 INTEGER ,
-- xsd:restriction/xsd:minInclusive="0.0"
dist DECIMAL CHECK ( dist >= 0.0 ) ,
-- omit an attribute having a fixed value: @units="angstroms"
dist_esd DECIMAL ,
-- ATTRIBUTE
atom_site_id_1 TEXT NOT NULL ,
-- ATTRIBUTE
atom_site_id_2 TEXT NOT NULL ,
-- ATTRIBUTE
model_id INTEGER NOT NULL ,
-- ATTRIBUTE
site_symmetry_1 TEXT NOT NULL ,
-- ATTRIBUTE
site_symmetry_2 TEXT NOT NULL
);
--
-- (quoted from pdbx_virtual_torsionType)
-- 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 - 71.8
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_virtual_torsion (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
atom_site_auth_asym_id_1 TEXT ,
atom_site_auth_asym_id_2 TEXT ,
atom_site_auth_asym_id_3 TEXT ,
atom_site_auth_asym_id_4 TEXT ,
atom_site_auth_atom_id_1 TEXT ,
atom_site_auth_atom_id_2 TEXT ,
atom_site_auth_atom_id_3 TEXT ,
atom_site_auth_atom_id_4 TEXT ,
atom_site_auth_comp_id_1 TEXT ,
atom_site_auth_comp_id_2 TEXT ,
atom_site_auth_comp_id_3 TEXT ,
atom_site_auth_comp_id_4 TEXT ,
atom_site_auth_seq_id_1 TEXT ,
atom_site_auth_seq_id_2 TEXT ,
atom_site_auth_seq_id_3 TEXT ,
atom_site_auth_seq_id_4 TEXT ,
atom_site_label_alt_id_1 TEXT ,
atom_site_label_alt_id_2 TEXT ,
atom_site_label_alt_id_3 TEXT ,
atom_site_label_alt_id_4 TEXT ,
atom_site_label_asym_id_1 TEXT ,
atom_site_label_asym_id_2 TEXT ,
atom_site_label_asym_id_3 TEXT ,
atom_site_label_asym_id_4 TEXT ,
atom_site_label_atom_id_1 TEXT ,
atom_site_label_atom_id_2 TEXT ,
atom_site_label_atom_id_3 TEXT ,
atom_site_label_atom_id_4 TEXT ,
atom_site_label_comp_id_1 TEXT ,
atom_site_label_comp_id_2 TEXT ,
atom_site_label_comp_id_3 TEXT ,
atom_site_label_comp_id_4 TEXT ,
atom_site_label_seq_id_1 INTEGER ,
atom_site_label_seq_id_2 INTEGER ,
atom_site_label_seq_id_3 INTEGER ,
atom_site_label_seq_id_4 INTEGER ,
-- omit an attribute having a fixed value: @units="degrees"
value DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
value_esd DECIMAL ,
-- ATTRIBUTE
atom_site_id_1 TEXT NOT NULL ,
-- ATTRIBUTE
atom_site_id_2 TEXT NOT NULL ,
-- ATTRIBUTE
atom_site_id_3 TEXT NOT NULL ,
-- ATTRIBUTE
atom_site_id_4 TEXT NOT NULL ,
-- ATTRIBUTE
model_id INTEGER NOT NULL ,
-- ATTRIBUTE
site_symmetry_1 TEXT NOT NULL ,
-- ATTRIBUTE
site_symmetry_2 TEXT NOT NULL ,
-- ATTRIBUTE
site_symmetry_3 TEXT NOT NULL ,
-- ATTRIBUTE
site_symmetry_4 TEXT NOT NULL
);
--
-- (quoted from pdbx_xplor_fileType)
-- Parameter and topology files used in X-PLOR/CNS refinement. parm_hol.dat topol_hol.dat
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE pdbx_xplor_file (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
param_file TEXT ,
topol_file TEXT ,
-- ATTRIBUTE
pdbx_refine_id TEXT NOT NULL ,
-- ATTRIBUTE
serial_no TEXT NOT NULL
);
--
-- (quoted from phasingType)
-- 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE phasing (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- ATTRIBUTE
method TEXT NOT NULL
);
--
-- (quoted from phasing_MADType)
-- 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].
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE "phasing_MAD" (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
method TEXT ,
"pdbx_R_cullis" DECIMAL ,
"pdbx_R_cullis_acentric" DECIMAL ,
"pdbx_R_cullis_centric" DECIMAL ,
"pdbx_R_kraut" DECIMAL ,
"pdbx_R_kraut_acentric" DECIMAL ,
"pdbx_R_kraut_centric" DECIMAL ,
pdbx_anom_scat_method TEXT ,
pdbx_d_res_high DECIMAL ,
pdbx_d_res_low DECIMAL ,
pdbx_fom DECIMAL ,
pdbx_fom_acentric DECIMAL ,
pdbx_fom_centric DECIMAL ,
pdbx_loc DECIMAL ,
pdbx_loc_acentric DECIMAL ,
pdbx_loc_centric DECIMAL ,
pdbx_number_data_sets INTEGER ,
pdbx_power DECIMAL ,
pdbx_power_acentric DECIMAL ,
pdbx_power_centric DECIMAL ,
pdbx_reflns INTEGER ,
pdbx_reflns_acentric INTEGER ,
pdbx_reflns_centric INTEGER ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from phasing_MAD_clustType)
-- 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]. 4 5 5
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE "phasing_MAD_clust" (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
number_set INTEGER ,
-- ATTRIBUTE
expt_id TEXT NOT NULL ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from phasing_MAD_ratioType)
-- 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]. 4.00 20.00 0.084 0.076 4.00 20.00 0.067 4.00 20.00 0.051 4.00 20.00 0.044 4.00 20.00 0.110 0.049 4.00 20.00 0.049 4.00 20.00 0.067 4.00 20.00 0.149 0.072 4.00 20.00 0.039 4.00 20.00 0.102 0.071 3.00 4.00 0.114 0.111 3.00 4.00 0.089 3.00 4.00 0.086 3.00 4.00 0.077 3.00 4.00 0.140 0.127 3.00 4.00 0.085 3.00 4.00 0.089 3.00 4.00 0.155 0.119 3.00 4.00 0.082 3.00 4.00 0.124 0.120 4.00 20.00 0.075 0.027 4.00 20.00 0.041 4.00 20.00 0.060 4.00 20.00 0.057 4.00 20.00 0.072 4.00 20.00 0.105 0.032 4.00 20.00 0.036 4.00 20.00 0.044 4.00 20.00 0.065 4.00 20.00 0.072 0.031 4.00 20.00 0.040 4.00 20.00 0.059 4.00 20.00 0.059 0.032 4.00 20.00 0.059 4.00 20.00 0.058 0.028 3.00 4.00 0.078 0.075 3.00 4.00 0.059 3.00 4.00 0.067 3.00 4.00 0.084 3.00 4.00 0.073 3.00 4.00 0.101 0.088 3.00 4.00 0.066 3.00 4.00 0.082 3.00 4.00 0.085 3.00 4.00 0.097 0.074 3.00 4.00 0.081 3.00 4.00 0.085 3.00 4.00 0.114 0.089 3.00 4.00 0.103 3.00 4.00 0.062 0.060 3.00 15.00 0.035 0.026 3.00 15.00 0.028 3.00 15.00 0.023 3.00 15.00 0.025 3.00 15.00 0.026 3.00 15.00 0.060 0.026 3.00 15.00 0.029 3.00 15.00 0.031 3.00 15.00 0.035 3.00 15.00 0.075 0.030 3.00 15.00 0.023 3.00 15.00 0.027 3.00 15.00 0.069 0.026 3.00 15.00 0.024 3.00 15.00 0.060 0.028 1.90 3.00 0.060 0.050 1.90 3.00 0.056 1.90 3.00 0.055 1.90 3.00 0.053 1.90 3.00 0.056 1.90 3.00 0.089 0.050 1.90 3.00 0.054 1.90 3.00 0.058 1.90 3.00 0.063 1.90 3.00 0.104 0.057 1.90 3.00 0.052 1.90 3.00 0.057 1.90 3.00 0.098 0.052 1.90 3.00 0.054 1.90 3.00 0.089 0.060
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE "phasing_MAD_ratio" (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
d_res_high DECIMAL ,
d_res_low DECIMAL ,
ratio_one_wl DECIMAL ,
ratio_one_wl_centric DECIMAL ,
ratio_two_wl DECIMAL ,
-- ATTRIBUTE
clust_id TEXT NOT NULL ,
-- ATTRIBUTE
expt_id TEXT NOT NULL ,
-- ATTRIBUTE
wavelength_1 DECIMAL NOT NULL ,
-- ATTRIBUTE
wavelength_2 DECIMAL NOT NULL
);
--
-- (quoted from phasing_MAD_setType)
-- 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]. 3.00 20.00 3.80 -12.48 pre-edge 3.00 20.00 17.20 -31.22 peak 3.00 20.00 29.17 -13.97 edge 3.00 20.00 17.34 -6.67 remote 3.00 20.00 14.84 -28.33 ascending edge 3.00 20.00 30.23 -21.50 peak 3.00 20.00 20.35 -10.71 descending edge 3.00 20.00 11.84 -14.45 remote 1 3.00 20.00 9.01 -9.03 remote 2 1.90 15.00 4.08 -21.10 pre-edge 1.90 15.00 7.92 -34.72 edge 1.90 15.00 10.30 -24.87 peak 1.90 15.00 9.62 -17.43 descending edge 1.90 15.00 8.40 -13.26 remote
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE "phasing_MAD_set" (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
d_res_high DECIMAL ,
d_res_low DECIMAL ,
f_double_prime DECIMAL ,
f_prime DECIMAL ,
pdbx_atom_type TEXT ,
pdbx_f_double_prime_refined DECIMAL ,
pdbx_f_prime_refined DECIMAL ,
wavelength_details TEXT ,
-- ATTRIBUTE
clust_id TEXT NOT NULL ,
-- ATTRIBUTE
expt_id TEXT NOT NULL ,
-- ATTRIBUTE
set_id TEXT NOT NULL ,
-- ATTRIBUTE
wavelength DECIMAL NOT NULL
);
--
-- (quoted from phasing_MIRType)
-- 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]. Standard phase refinement (Blow & Crick, 1959)
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE "phasing_MIR" (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
"FOM" DECIMAL CHECK ( "FOM" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"FOM_acentric" DECIMAL CHECK ( "FOM_acentric" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"FOM_centric" DECIMAL CHECK ( "FOM_centric" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
d_res_high DECIMAL CHECK ( d_res_high >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
d_res_low DECIMAL CHECK ( d_res_low >= 0.0 ) ,
details TEXT ,
method TEXT ,
pdbx_number_derivatives INTEGER ,
-- xsd:restriction/xsd:minInclusive="0"
reflns INTEGER CHECK ( reflns >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
reflns_acentric INTEGER CHECK ( reflns_acentric >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
reflns_centric INTEGER CHECK ( reflns_centric >= 0 ) ,
reflns_criterion TEXT ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from phasing_MIR_der_reflnType)
-- 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. 106.66 204.67 6.21 -3.15 -0.76 0.65 0.23 194.48
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE "phasing_MIR_der_refln" (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- omit an attribute having a fixed value: @units="electrons"
"F_calc" DECIMAL ,
-- omit an attribute having a fixed value: @units="arbitrary"
"F_calc_au" DECIMAL ,
-- omit an attribute having a fixed value: @units="electrons"
"F_meas" DECIMAL ,
-- omit an attribute having a fixed value: @units="arbitrary"
"F_meas_au" DECIMAL ,
-- omit an attribute having a fixed value: @units="electrons"
"F_meas_sigma" DECIMAL ,
-- omit an attribute having a fixed value: @units="arbitrary"
"F_meas_sigma_au" DECIMAL ,
"HL_A_iso" DECIMAL ,
"HL_B_iso" DECIMAL ,
"HL_C_iso" DECIMAL ,
"HL_D_iso" DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
phase_calc DECIMAL ,
-- ATTRIBUTE
der_id TEXT NOT NULL ,
-- ATTRIBUTE
index_h INTEGER NOT NULL ,
-- ATTRIBUTE
index_k INTEGER NOT NULL ,
-- ATTRIBUTE
index_l INTEGER NOT NULL ,
-- ATTRIBUTE
set_id TEXT NOT NULL
);
--
-- (quoted from phasing_MIR_der_shellType)
-- 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. 54 26 54 20 50 20 44 23 39 23 33 21 28 17 38 21 149 87 121 73 95 61 80 60 73 63 68 57 63 46 79 58 33 27 40 23 31 22 27 23 22 23 19 20 16 20 23 21
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE "phasing_MIR_der_shell" (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
"R_cullis" DECIMAL CHECK ( "R_cullis" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"R_kraut" DECIMAL CHECK ( "R_kraut" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
fom DECIMAL CHECK ( fom >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
ha_ampl DECIMAL CHECK ( ha_ampl >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
loc DECIMAL CHECK ( loc >= 0.0 ) ,
"pdbx_R_cullis_acentric" DECIMAL ,
"pdbx_R_cullis_centric" DECIMAL ,
"pdbx_R_kraut_acentric" DECIMAL ,
"pdbx_R_kraut_centric" DECIMAL ,
pdbx_fom_acentric DECIMAL ,
pdbx_fom_centric DECIMAL ,
pdbx_loc_acentric DECIMAL ,
pdbx_loc_centric DECIMAL ,
pdbx_power_acentric DECIMAL ,
pdbx_power_centric DECIMAL ,
pdbx_reflns_acentric INTEGER ,
pdbx_reflns_centric DECIMAL ,
phase DECIMAL ,
-- xsd:restriction/xsd:minInclusive="0.0"
power DECIMAL CHECK ( power >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
reflns INTEGER CHECK ( reflns >= 0 ) ,
-- ATTRIBUTE
-- xsd:restriction/xsd:minInclusive="0.0"
d_res_high DECIMAL CHECK ( d_res_high >= 0.0 ) NOT NULL ,
-- ATTRIBUTE
-- xsd:restriction/xsd:minInclusive="0.0"
d_res_low DECIMAL CHECK ( d_res_low >= 0.0 ) NOT NULL ,
-- ATTRIBUTE
der_id TEXT NOT NULL
);
--
-- (quoted from phasing_MIR_der_siteType)
-- 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. 33.0 Au 0.082 0.266 0.615 0.40 25.9 Au 0.607 0.217 0.816 0.03 15.7 Au 0.263 0.782 0.906 0.02 33.7 Hg 0.048 0.286 0.636 0.63 36.7 Hg 0.913 0.768 0.889 0.34 24.2 Hg 0.974 0.455 0.974 0.23 14.7 Hg 0.903 0.836 0.859 0.28 6.4 Hg 0.489 0.200 0.885 0.07 32.9 Hg 0.162 0.799 0.889 0.07 40.8 Ir 0.209 0.739 0.758 0.26 24.9 Ir 0.279 0.613 0.752 0.05
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE "phasing_MIR_der_site" (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- omit an attribute having a fixed value: @units="angstroms"
"B_iso" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms"
"B_iso_esd" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms"
"Cartn_x" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms"
"Cartn_x_esd" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms"
"Cartn_y" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms"
"Cartn_y_esd" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms"
"Cartn_z" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms"
"Cartn_z_esd" DECIMAL ,
atom_type_symbol TEXT ,
details TEXT ,
fract_x DECIMAL ,
fract_x_esd DECIMAL ,
fract_y DECIMAL ,
fract_y_esd DECIMAL ,
fract_z DECIMAL ,
fract_z_esd DECIMAL ,
-- xsd:restriction/xsd:minInclusive="0.0"
occupancy DECIMAL CHECK ( occupancy >= 0.0 ) ,
occupancy_anom DECIMAL ,
occupancy_anom_su DECIMAL ,
occupancy_iso DECIMAL ,
occupancy_iso_su DECIMAL ,
-- ATTRIBUTE
der_id TEXT NOT NULL ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from phasing_MIR_shellType)
-- 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. 0.69 80 0.73 184 0.72 288 0.65 406 0.54 554 0.53 730 0.50 939
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE "phasing_MIR_shell" (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
"FOM" DECIMAL CHECK ( "FOM" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"FOM_acentric" DECIMAL CHECK ( "FOM_acentric" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"FOM_centric" DECIMAL CHECK ( "FOM_centric" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"R_cullis" DECIMAL CHECK ( "R_cullis" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"R_kraut" DECIMAL CHECK ( "R_kraut" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
loc DECIMAL CHECK ( loc >= 0.0 ) ,
mean_phase DECIMAL ,
"pdbx_R_cullis_acentric" DECIMAL ,
"pdbx_R_cullis_centric" DECIMAL ,
"pdbx_R_kraut_acentric" DECIMAL ,
"pdbx_R_kraut_centric" DECIMAL ,
pdbx_loc_acentric DECIMAL ,
pdbx_loc_centric DECIMAL ,
pdbx_power_acentric DECIMAL ,
pdbx_power_centric DECIMAL ,
-- xsd:restriction/xsd:minInclusive="0.0"
power DECIMAL CHECK ( power >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
reflns INTEGER CHECK ( reflns >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
reflns_acentric INTEGER CHECK ( reflns_acentric >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
reflns_anomalous INTEGER CHECK ( reflns_anomalous >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
reflns_centric INTEGER CHECK ( reflns_centric >= 0 ) ,
-- ATTRIBUTE
-- xsd:restriction/xsd:minInclusive="0.0"
d_res_high DECIMAL CHECK ( d_res_high >= 0.0 ) NOT NULL ,
-- ATTRIBUTE
-- xsd:restriction/xsd:minInclusive="0.0"
d_res_low DECIMAL CHECK ( d_res_low >= 0.0 ) NOT NULL
);
--
-- (quoted from phasing_averagingType)
-- 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. The position of the threefold axis was redetermined every five cycles. Iterative threefold averaging alternating with phase extensions by 0.5 reciprocal lattice units per cycle.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE phasing_averaging (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
method TEXT ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from phasing_isomorphousType)
-- 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. 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. PDB entry 5HVP
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE phasing_isomorphous (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
method TEXT ,
parent TEXT ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from phasing_set_reflnType)
-- 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. 181.79 3.72
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE phasing_set_refln (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- omit an attribute having a fixed value: @units="electrons"
"F_meas" DECIMAL ,
-- omit an attribute having a fixed value: @units="arbitrary"
"F_meas_au" DECIMAL ,
-- omit an attribute having a fixed value: @units="electrons"
"F_meas_sigma" DECIMAL ,
-- omit an attribute having a fixed value: @units="arbitrary"
"F_meas_sigma_au" DECIMAL ,
-- ATTRIBUTE
index_h INTEGER NOT NULL ,
-- ATTRIBUTE
index_k INTEGER NOT NULL ,
-- ATTRIBUTE
index_l INTEGER NOT NULL ,
-- ATTRIBUTE
set_id TEXT NOT NULL
);
--
-- (quoted from publType)
-- 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]. 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\%, 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)\%A]. trans-3-Benzoyl-2-(tert-butyl)-4-(iso-butyl)- 1,3-oxazolidin-5-one Example 2 - based on C~31~H~48~N~4~O~4~, reported by Coleman, Patrick, Andersen & Rettig [Acta Cryst. (1996), C52, 1525-1527]. Hemiasterlin methyl ester 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_publ_requested_category CASCADE;
CREATE TYPE ENUM_publ_requested_category AS ENUM ( 'FA', 'FI', 'FO', 'FM', 'CI', 'CO', 'CM', 'EI', 'EO', 'EM', 'AD', 'SC' );
CREATE TABLE publ (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
contact_author TEXT ,
contact_author_address TEXT ,
contact_author_email TEXT ,
contact_author_fax TEXT ,
contact_author_name TEXT ,
contact_author_phone TEXT ,
contact_letter TEXT ,
manuscript_creation TEXT ,
manuscript_processed TEXT ,
manuscript_text TEXT ,
requested_category ENUM_publ_requested_category ,
requested_coeditor_name TEXT ,
requested_journal TEXT ,
section_abstract TEXT ,
section_acknowledgements TEXT ,
section_comment TEXT ,
section_discussion TEXT ,
section_experimental TEXT ,
section_exptl_prep TEXT ,
section_exptl_refinement TEXT ,
section_exptl_solution TEXT ,
section_figure_captions TEXT ,
section_introduction TEXT ,
section_references TEXT ,
section_synopsis TEXT ,
section_table_legends TEXT ,
section_title TEXT ,
section_title_footnote TEXT ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from publ_authorType)
-- 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]. Research School of Chemistry Australian National University GPO Box 4 Canberra, A.C.T. Australia 2601
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE publ_author (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
address TEXT ,
email TEXT ,
footnote TEXT ,
id_iucr TEXT ,
-- ATTRIBUTE
name TEXT NOT NULL
);
--
-- (quoted from publ_bodyType)
-- 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]. X-ray diffraction from a crystalline material provides information on the thermally and spatially averaged electron density in the crystal... cif Introduction 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, $\rho_{dyn}(\bf r) = \rho_{stat}(\bf r) * P(\bf r). \eqno(1)$ tex Theory Example 2 - based on a paper by R. J. Papoular, Y. Vekhter & P. Coppens [Acta Cryst. (1996), A52, 397-407]. The two-channel method for retrieval of the deformation electron density As the wide dynamic range involved in the total electron density... The two-channel entropy S[\D\r(r)] Uniform vs informative prior model densities Straightforward algebra leads to expressions analogous to... Use of uniform models
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_publ_body_format CASCADE;
CREATE TYPE ENUM_publ_body_format AS ENUM ( 'ascii', 'cif', 'latex', 'sgml', 'tex', 'troff' );
DROP TYPE IF EXISTS ENUM_publ_body_element CASCADE;
CREATE TYPE ENUM_publ_body_element AS ENUM ( 'section', 'subsection', 'subsubsection', 'appendix', 'footnote' );
CREATE TABLE publ_body (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
contents TEXT ,
format ENUM_publ_body_format ,
title TEXT ,
-- ATTRIBUTE
element ENUM_publ_body_element NOT NULL ,
-- ATTRIBUTE
label TEXT NOT NULL
);
--
-- (quoted from publ_manuscript_inclType)
-- 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. yes to emphasise special sites _atom_site.symmetry_multiplicity yes rare material, unusual source _chemical.compound_source yes limited data is a problem here _reflns.d_resolution_high no unusual value for this material _crystal.magnetic_permeability
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_publ_manuscript_incl_extra_defn CASCADE;
CREATE TYPE ENUM_publ_manuscript_incl_extra_defn AS ENUM ( 'no', 'n', 'yes', 'y' );
CREATE TABLE publ_manuscript_incl (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
extra_defn ENUM_publ_manuscript_incl_extra_defn ,
extra_info TEXT ,
extra_item TEXT ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from refineType)
-- 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. 0.176 7032 12901 6609 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 calc Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. sfls:_F_calc_weight_full_matrix .131 -.108 .038 .034 0 The absolute configuration was assigned to agree with the known chirality at C3 arising from its precursor l-leucine. 3514 Larson, A. C. (1970). "Crystallographic Computing", edited by F. R. Ahmed. Eq. (22) p. 292. Copenhagen: Munksgaard. Zachariasen 1.462 1.515 refxyz except H332B noref full 0 272 1408 0 .535 .044 F .044 .042 w=1/(\s^2^(F)+0.0004F^2^) calc
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_refine_ls_hydrogen_treatment CASCADE;
CREATE TYPE ENUM_refine_ls_hydrogen_treatment AS ENUM ( 'refall', 'refxyz', 'refU', 'noref', 'constr', 'mixed', 'undef' );
DROP TYPE IF EXISTS ENUM_refine_ls_matrix_type CASCADE;
CREATE TYPE ENUM_refine_ls_matrix_type AS ENUM ( 'full', 'fullcycle', 'atomblock', 'userblock', 'diagonal', 'sparse' );
DROP TYPE IF EXISTS ENUM_refine_ls_structure_factor_coef CASCADE;
CREATE TYPE ENUM_refine_ls_structure_factor_coef AS ENUM ( 'F', 'Fsqd', 'Inet' );
DROP TYPE IF EXISTS ENUM_refine_ls_weighting_scheme CASCADE;
CREATE TYPE ENUM_refine_ls_weighting_scheme AS ENUM ( 'sigma', 'unit', 'calc' );
DROP TYPE IF EXISTS ENUM_refine_pdbx_TLS_residual_ADP_flag CASCADE;
CREATE TYPE ENUM_refine_pdbx_TLS_residual_ADP_flag AS ENUM ( 'LIKELY RESIDUAL', 'UNVERIFIED' );
CREATE TABLE refine (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- omit an attribute having a fixed value: @units="angstroms_squared"
"B_iso_max" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_squared"
"B_iso_mean" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms_squared"
"B_iso_min" DECIMAL ,
-- omit an attribute having a fixed value: @units="8pi2_angstroms_squared"
"aniso_B11" DECIMAL ,
-- omit an attribute having a fixed value: @units="8pi2_angstroms_squared"
"aniso_B12" DECIMAL ,
-- omit an attribute having a fixed value: @units="8pi2_angstroms_squared"
"aniso_B13" DECIMAL ,
-- omit an attribute having a fixed value: @units="8pi2_angstroms_squared"
"aniso_B22" DECIMAL ,
-- omit an attribute having a fixed value: @units="8pi2_angstroms_squared"
"aniso_B23" DECIMAL ,
-- omit an attribute having a fixed value: @units="8pi2_angstroms_squared"
"aniso_B33" DECIMAL ,
"correlation_coeff_Fo_to_Fc" DECIMAL ,
"correlation_coeff_Fo_to_Fc_free" DECIMAL ,
details TEXT ,
-- omit an attribute having a fixed value: @units="electrons_per_angstroms_cubed"
diff_density_max DECIMAL ,
-- omit an attribute having a fixed value: @units="electrons_per_angstroms_cubed"
diff_density_max_esd DECIMAL ,
-- omit an attribute having a fixed value: @units="electrons_per_angstroms_cubed"
diff_density_min DECIMAL ,
-- omit an attribute having a fixed value: @units="electrons_per_angstroms_cubed"
diff_density_min_esd DECIMAL ,
-- omit an attribute having a fixed value: @units="electrons_per_angstroms_cubed"
diff_density_rms DECIMAL ,
-- omit an attribute having a fixed value: @units="electrons_per_angstroms_cubed"
diff_density_rms_esd DECIMAL ,
-- xsd:restriction/xsd:minInclusive="0.0"
"ls_R_Fsqd_factor_obs" DECIMAL CHECK ( "ls_R_Fsqd_factor_obs" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"ls_R_I_factor_obs" DECIMAL CHECK ( "ls_R_I_factor_obs" >= 0.0 ) ,
-- xsd:restriction/xsd:maxInclusive="1.0"
-- xsd:restriction/xsd:minInclusive="0.0"
"ls_R_factor_R_free" DECIMAL CHECK ( "ls_R_factor_R_free" >= 0.0 AND "ls_R_factor_R_free" <= 1.0 ) ,
"ls_R_factor_R_free_error" DECIMAL ,
"ls_R_factor_R_free_error_details" TEXT ,
-- xsd:restriction/xsd:maxInclusive="1.0"
-- xsd:restriction/xsd:minInclusive="0.0"
"ls_R_factor_R_work" DECIMAL CHECK ( "ls_R_factor_R_work" >= 0.0 AND "ls_R_factor_R_work" <= 1.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"ls_R_factor_all" DECIMAL CHECK ( "ls_R_factor_all" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"ls_R_factor_gt" DECIMAL CHECK ( "ls_R_factor_gt" >= 0.0 ) ,
-- xsd:restriction/xsd:maxInclusive="1.0"
-- xsd:restriction/xsd:minInclusive="0.0"
"ls_R_factor_obs" DECIMAL CHECK ( "ls_R_factor_obs" >= 0.0 AND "ls_R_factor_obs" <= 1.0 ) ,
-- xsd:restriction/xsd:maxInclusive="1.0"
-- xsd:restriction/xsd:minInclusive="0.0"
"ls_abs_structure_Flack" DECIMAL CHECK ( "ls_abs_structure_Flack" >= 0.0 AND "ls_abs_structure_Flack" <= 1.0 ) ,
"ls_abs_structure_Flack_esd" DECIMAL ,
-- xsd:restriction/xsd:maxInclusive="1.0"
-- xsd:restriction/xsd:minInclusive="-1.0"
"ls_abs_structure_Rogers" DECIMAL CHECK ( "ls_abs_structure_Rogers" >= -1.0 AND "ls_abs_structure_Rogers" <= 1.0 ) ,
"ls_abs_structure_Rogers_esd" DECIMAL ,
ls_abs_structure_details TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
ls_d_res_high DECIMAL CHECK ( ls_d_res_high >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
ls_d_res_low DECIMAL CHECK ( ls_d_res_low >= 0.0 ) ,
ls_extinction_coef DECIMAL ,
ls_extinction_coef_esd DECIMAL ,
ls_extinction_expression TEXT ,
ls_extinction_method TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
ls_goodness_of_fit_all DECIMAL CHECK ( ls_goodness_of_fit_all >= 0.0 ) ,
ls_goodness_of_fit_all_esd DECIMAL ,
-- xsd:restriction/xsd:minInclusive="0.0"
ls_goodness_of_fit_gt DECIMAL CHECK ( ls_goodness_of_fit_gt >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
ls_goodness_of_fit_obs DECIMAL CHECK ( ls_goodness_of_fit_obs >= 0.0 ) ,
ls_goodness_of_fit_obs_esd DECIMAL ,
-- xsd:restriction/xsd:minInclusive="0.0"
ls_goodness_of_fit_ref DECIMAL CHECK ( ls_goodness_of_fit_ref >= 0.0 ) ,
ls_hydrogen_treatment ENUM_refine_ls_hydrogen_treatment ,
ls_matrix_type ENUM_refine_ls_matrix_type ,
-- xsd:restriction/xsd:minInclusive="0"
ls_number_constraints INTEGER CHECK ( ls_number_constraints >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
ls_number_parameters INTEGER CHECK ( ls_number_parameters >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
"ls_number_reflns_R_free" INTEGER CHECK ( "ls_number_reflns_R_free" >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
"ls_number_reflns_R_work" INTEGER CHECK ( "ls_number_reflns_R_work" >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
ls_number_reflns_all INTEGER CHECK ( ls_number_reflns_all >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
ls_number_reflns_obs INTEGER CHECK ( ls_number_reflns_obs >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
ls_number_restraints INTEGER CHECK ( ls_number_restraints >= 0 ) ,
"ls_percent_reflns_R_free" DECIMAL ,
-- xsd:restriction/xsd:maxInclusive="100"
-- xsd:restriction/xsd:minInclusive="0"
ls_percent_reflns_obs DECIMAL CHECK ( ls_percent_reflns_obs >= 0 AND ls_percent_reflns_obs <= 100 ) ,
ls_redundancy_reflns_all DECIMAL ,
ls_redundancy_reflns_obs DECIMAL ,
-- xsd:restriction/xsd:minInclusive="0.0"
"ls_restrained_S_all" DECIMAL CHECK ( "ls_restrained_S_all" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"ls_restrained_S_obs" DECIMAL CHECK ( "ls_restrained_S_obs" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
ls_shift_over_esd_max DECIMAL CHECK ( ls_shift_over_esd_max >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
ls_shift_over_esd_mean DECIMAL CHECK ( ls_shift_over_esd_mean >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
ls_shift_over_su_max DECIMAL CHECK ( ls_shift_over_su_max >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
ls_shift_over_su_max_lt DECIMAL CHECK ( ls_shift_over_su_max_lt >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
ls_shift_over_su_mean DECIMAL CHECK ( ls_shift_over_su_mean >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
ls_shift_over_su_mean_lt DECIMAL CHECK ( ls_shift_over_su_mean_lt >= 0.0 ) ,
ls_structure_factor_coef ENUM_refine_ls_structure_factor_coef ,
-- xsd:restriction/xsd:minInclusive="0.0"
"ls_wR_factor_R_free" DECIMAL CHECK ( "ls_wR_factor_R_free" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"ls_wR_factor_R_work" DECIMAL CHECK ( "ls_wR_factor_R_work" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"ls_wR_factor_all" DECIMAL CHECK ( "ls_wR_factor_all" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"ls_wR_factor_obs" DECIMAL CHECK ( "ls_wR_factor_obs" >= 0.0 ) ,
ls_weighting_details TEXT ,
ls_weighting_scheme ENUM_refine_ls_weighting_scheme ,
-- xsd:restriction/xsd:minInclusive="0.0"
occupancy_max DECIMAL CHECK ( occupancy_max >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
occupancy_min DECIMAL CHECK ( occupancy_min >= 0.0 ) ,
"overall_FOM_free_R_set" DECIMAL ,
"overall_FOM_work_R_set" DECIMAL ,
"overall_SU_B" DECIMAL ,
"overall_SU_ML" DECIMAL ,
"overall_SU_R_Cruickshank_DPI" DECIMAL ,
"overall_SU_R_free" DECIMAL ,
"pdbx_R_Free_selection_details" TEXT ,
-- xsd:restriction/xsd:maxInclusive="1.0"
-- xsd:restriction/xsd:minInclusive="0.0"
"pdbx_R_complete" DECIMAL CHECK ( "pdbx_R_complete" >= 0.0 AND "pdbx_R_complete" <= 1.0 ) ,
"pdbx_TLS_residual_ADP_flag" ENUM_refine_pdbx_TLS_residual_ADP_flag ,
pdbx_average_fsc_free DECIMAL ,
pdbx_average_fsc_overall DECIMAL ,
pdbx_average_fsc_work DECIMAL ,
"pdbx_data_cutoff_high_absF" DECIMAL ,
"pdbx_data_cutoff_high_rms_absF" DECIMAL ,
"pdbx_data_cutoff_low_absF" DECIMAL ,
pdbx_density_correlation DECIMAL ,
pdbx_diffrn_id TEXT ,
pdbx_isotropic_thermal_model TEXT ,
pdbx_ls_cross_valid_method TEXT ,
"pdbx_ls_sigma_F" DECIMAL ,
"pdbx_ls_sigma_Fsqd" DECIMAL ,
"pdbx_ls_sigma_I" DECIMAL ,
pdbx_method_to_determine_struct TEXT ,
"pdbx_overall_ESU_B" DECIMAL ,
"pdbx_overall_ESU_ML" DECIMAL ,
"pdbx_overall_ESU_R" DECIMAL ,
"pdbx_overall_ESU_R_Free" DECIMAL ,
"pdbx_overall_SU_R_Blow_DPI" DECIMAL ,
"pdbx_overall_SU_R_free_Blow_DPI" DECIMAL ,
"pdbx_overall_SU_R_free_Cruickshank_DPI" DECIMAL ,
pdbx_overall_phase_error DECIMAL ,
-- xsd:restriction/xsd:minInclusive="0.0"
"pdbx_pd_Fsqrd_R_factor" DECIMAL CHECK ( "pdbx_pd_Fsqrd_R_factor" >= 0.0 ) ,
"pdbx_pd_Marquardt_correlation_coeff" DECIMAL ,
-- xsd:restriction/xsd:minInclusive="0"
pdbx_pd_ls_matrix_band_width INTEGER CHECK ( pdbx_pd_ls_matrix_band_width >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
pdbx_pd_meas_number_of_points INTEGER CHECK ( pdbx_pd_meas_number_of_points >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
pdbx_pd_number_of_points INTEGER CHECK ( pdbx_pd_number_of_points >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
pdbx_pd_number_of_powder_patterns INTEGER CHECK ( pdbx_pd_number_of_powder_patterns >= 0 ) ,
"pdbx_pd_proc_ls_prof_R_factor" DECIMAL ,
"pdbx_pd_proc_ls_prof_wR_factor" DECIMAL ,
"pdbx_real_space_R" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms"
pdbx_solvent_ion_probe_radii DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms"
pdbx_solvent_shrinkage_radii DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms"
pdbx_solvent_vdw_probe_radii DECIMAL ,
pdbx_starting_model TEXT ,
pdbx_stereochem_target_val_spec_case TEXT ,
pdbx_stereochemistry_target_values TEXT ,
solvent_model_details TEXT ,
solvent_model_param_bsol DECIMAL ,
solvent_model_param_ksol DECIMAL ,
-- ATTRIBUTE
entry_id TEXT NOT NULL ,
-- ATTRIBUTE
pdbx_refine_id TEXT NOT NULL
);
--
-- (quoted from refine_B_isoType)
-- 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. isotropic isotropic isotropic
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_refine_B_iso_treatment CASCADE;
CREATE TYPE ENUM_refine_B_iso_treatment AS ENUM ( 'fixed', 'isotropic', 'anisotropic' );
CREATE TABLE "refine_B_iso" (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
pdbx_residue_name TEXT ,
pdbx_residue_num TEXT ,
pdbx_strand TEXT ,
treatment ENUM_refine_B_iso_treatment ,
-- omit an attribute having a fixed value: @units="degrees"
value DECIMAL ,
-- ATTRIBUTE
class TEXT NOT NULL ,
-- ATTRIBUTE
pdbx_refine_id TEXT NOT NULL
);
--
-- (quoted from refine_analyzeType)
-- 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. 0.056 2.51
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE refine_analyze (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- omit an attribute having a fixed value: @units="angstroms"
"Luzzati_coordinate_error_free" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms"
"Luzzati_coordinate_error_obs" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms"
"Luzzati_d_res_low_free" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms"
"Luzzati_d_res_low_obs" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms"
"Luzzati_sigma_a_free" DECIMAL ,
"Luzzati_sigma_a_free_details" TEXT ,
-- omit an attribute having a fixed value: @units="angstroms"
"Luzzati_sigma_a_obs" DECIMAL ,
"Luzzati_sigma_a_obs_details" TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
"RG_d_res_high" DECIMAL CHECK ( "RG_d_res_high" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"RG_d_res_low" DECIMAL CHECK ( "RG_d_res_low" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"RG_free" DECIMAL CHECK ( "RG_free" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"RG_free_work_ratio" DECIMAL CHECK ( "RG_free_work_ratio" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"RG_work" DECIMAL CHECK ( "RG_work" >= 0.0 ) ,
number_disordered_residues DECIMAL ,
occupancy_sum_hydrogen DECIMAL ,
occupancy_sum_non_hydrogen DECIMAL ,
"pdbx_Luzzati_d_res_high_obs" DECIMAL ,
-- ATTRIBUTE
entry_id TEXT NOT NULL ,
-- ATTRIBUTE
pdbx_refine_id TEXT NOT NULL
);
--
-- (quoted from refine_funct_minimizedType)
-- 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. 3009 1621.3 85 56.68 1219 163.59 1192 69.338
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE refine_funct_minimized (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:minInclusive="0"
number_terms INTEGER CHECK ( number_terms >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
residual DECIMAL CHECK ( residual >= 0.0 ) ,
weight DECIMAL ,
-- ATTRIBUTE
pdbx_refine_id TEXT NOT NULL ,
-- ATTRIBUTE
type TEXT NOT NULL
);
--
-- (quoted from refine_histType)
-- 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. .274 .160 .265 .195 1.85 20.0 Add majority of solvent molecules. B factors refined by group. Continued to remove misplaced water molecules. 217 808 476 4410 6174 4886
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE refine_hist (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
"R_factor_R_free" DECIMAL CHECK ( "R_factor_R_free" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"R_factor_R_work" DECIMAL CHECK ( "R_factor_R_work" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"R_factor_all" DECIMAL CHECK ( "R_factor_all" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"R_factor_obs" DECIMAL CHECK ( "R_factor_obs" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
d_res_high DECIMAL CHECK ( d_res_high >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
d_res_low DECIMAL CHECK ( d_res_low >= 0.0 ) ,
details TEXT ,
-- xsd:restriction/xsd:minInclusive="0"
number_atoms_solvent INTEGER CHECK ( number_atoms_solvent >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
number_atoms_total INTEGER CHECK ( number_atoms_total >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
"number_reflns_R_free" INTEGER CHECK ( "number_reflns_R_free" >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
"number_reflns_R_work" INTEGER CHECK ( "number_reflns_R_work" >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
number_reflns_all INTEGER CHECK ( number_reflns_all >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
number_reflns_obs INTEGER CHECK ( number_reflns_obs >= 0 ) ,
"pdbx_B_iso_mean_ligand" DECIMAL ,
"pdbx_B_iso_mean_solvent" DECIMAL ,
pdbx_number_atoms_carb INTEGER ,
pdbx_number_atoms_ligand INTEGER ,
pdbx_number_atoms_lipid INTEGER ,
pdbx_number_atoms_nucleic_acid INTEGER ,
pdbx_number_atoms_protein INTEGER ,
pdbx_number_atoms_solvent INTEGER ,
pdbx_number_atoms_total INTEGER ,
pdbx_number_residues_total INTEGER ,
pdbx_pseudo_atom_details TEXT ,
-- ATTRIBUTE
cycle_id TEXT NOT NULL ,
-- ATTRIBUTE
pdbx_refine_id TEXT NOT NULL
);
--
-- (quoted from refine_ls_classType)
-- 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]. 0.057 0.074 0.064 0.046 0.112 0.177
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE refine_ls_class (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
"R_Fsqd_factor" DECIMAL CHECK ( "R_Fsqd_factor" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"R_I_factor" DECIMAL CHECK ( "R_I_factor" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"R_factor_all" DECIMAL CHECK ( "R_factor_all" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"R_factor_gt" DECIMAL CHECK ( "R_factor_gt" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
d_res_high DECIMAL CHECK ( d_res_high >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
d_res_low DECIMAL CHECK ( d_res_low >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"wR_factor_all" DECIMAL CHECK ( "wR_factor_all" >= 0.0 ) ,
-- ATTRIBUTE
code TEXT NOT NULL
);
--
-- (quoted from refine_ls_restrType)
-- 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. > 2\s 0.018 0.020 1654 22 > 2\s 0.038 0.030 2246 139 > 2\s 0.043 0.040 498 21 > 2\s 0.015 0.020 270 1 > 2\s 0.177 0.150 278 2 > 2\s 0.216 0.500 582 0 > 2\s 0.207 0.500 419 0 > 2\s 0.245 0.500 149 0 > 2\s 2.6 3.0 203 9 > 2\s 17.4 15.0 298 31 > 2\s 18.1 20.0 12 1
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE refine_ls_restr (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
criterion TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
dev_ideal DECIMAL CHECK ( dev_ideal >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
dev_ideal_target DECIMAL CHECK ( dev_ideal_target >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
number INTEGER CHECK ( number >= 0 ) ,
pdbx_restraint_function TEXT ,
-- xsd:restriction/xsd:minInclusive="0"
rejects INTEGER CHECK ( rejects >= 0 ) ,
weight DECIMAL ,
-- ATTRIBUTE
pdbx_refine_id TEXT NOT NULL ,
-- ATTRIBUTE
type TEXT NOT NULL
);
--
-- (quoted from refine_ls_restr_ncsType)
-- 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-. d2 NCS restraint for pseudo-twofold symmetry between domains d1 and d2. Position weight coefficient given in Kcal/(mol \%A^2^) and isotropic B weight coefficient given in \%A^2^. A 1 X-RAY DIFFRACTION medium positional 0.16 0.09 2.0 300.0
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE refine_ls_restr_ncs (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
dom_id TEXT ,
ncs_model_details TEXT ,
pdbx_asym_id TEXT ,
pdbx_auth_asym_id TEXT ,
pdbx_ens_id TEXT ,
pdbx_number INTEGER ,
pdbx_refine_id TEXT ,
pdbx_rms DECIMAL ,
pdbx_type TEXT ,
pdbx_weight DECIMAL ,
-- xsd:restriction/xsd:minInclusive="0.0"
"rms_dev_B_iso" DECIMAL CHECK ( "rms_dev_B_iso" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
rms_dev_position DECIMAL CHECK ( rms_dev_position >= 0.0 ) ,
"weight_B_iso" DECIMAL ,
weight_position DECIMAL ,
-- ATTRIBUTE
pdbx_ordinal INTEGER NOT NULL
);
--
-- (quoted from refine_ls_restr_typeType)
-- 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. 0.005 0.022 509 0.016 0.037 671 0.034 0.043 39 0.002 0.010 59 0.014 0.010 26 0.106 212 0.101 288 0.077 6 0.114 10 0.119 215 0.106 461 2.12 2.625 2.12 2.625 1.4 1.2 1.6 1.4 2.0 1.8 2.2 2.0 2.4 2.2 2.4
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE refine_ls_restr_type (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
distance_cutoff_high DECIMAL CHECK ( distance_cutoff_high >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
distance_cutoff_low DECIMAL CHECK ( distance_cutoff_low >= 0.0 ) ,
-- ATTRIBUTE
type TEXT NOT NULL
);
--
-- (quoted from refine_ls_shellType)
-- 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. 0.196 8.00 1226 0.146 4.51 1679 0.160 3.48 2014 0.182 2.94 2147 0.193 2.59 2127 0.203 2.34 2061 0.188 2.15 1647
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE refine_ls_shell (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
"R_factor_R_free" DECIMAL CHECK ( "R_factor_R_free" >= 0.0 ) ,
"R_factor_R_free_error" DECIMAL ,
-- xsd:restriction/xsd:minInclusive="0.0"
"R_factor_R_work" DECIMAL CHECK ( "R_factor_R_work" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"R_factor_all" DECIMAL CHECK ( "R_factor_all" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"R_factor_obs" DECIMAL CHECK ( "R_factor_obs" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
d_res_low DECIMAL CHECK ( d_res_low >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
"number_reflns_R_free" INTEGER CHECK ( "number_reflns_R_free" >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
"number_reflns_R_work" INTEGER CHECK ( "number_reflns_R_work" >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
number_reflns_all INTEGER CHECK ( number_reflns_all >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
number_reflns_obs INTEGER CHECK ( number_reflns_obs >= 0 ) ,
-- xsd:restriction/xsd:maxInclusive="1.0"
-- xsd:restriction/xsd:minInclusive="0.0"
"pdbx_R_complete" DECIMAL CHECK ( "pdbx_R_complete" >= 0.0 AND "pdbx_R_complete" <= 1.0 ) ,
pdbx_fsc_free DECIMAL ,
pdbx_fsc_work DECIMAL ,
pdbx_phase_error DECIMAL ,
pdbx_total_number_of_bins_used INTEGER ,
"percent_reflns_R_free" DECIMAL ,
percent_reflns_obs DECIMAL ,
redundancy_reflns_all DECIMAL ,
redundancy_reflns_obs DECIMAL ,
-- xsd:restriction/xsd:minInclusive="0.0"
"wR_factor_R_free" DECIMAL CHECK ( "wR_factor_R_free" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"wR_factor_R_work" DECIMAL CHECK ( "wR_factor_R_work" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"wR_factor_all" DECIMAL CHECK ( "wR_factor_all" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"wR_factor_obs" DECIMAL CHECK ( "wR_factor_obs" >= 0.0 ) ,
-- ATTRIBUTE
-- xsd:restriction/xsd:minInclusive="0.0"
d_res_high DECIMAL CHECK ( d_res_high >= 0.0 ) NOT NULL ,
-- ATTRIBUTE
pdbx_refine_id TEXT NOT NULL
);
--
-- (quoted from refine_occupancyType)
-- 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. fix 1.00 fix 1.00 fix 0.65 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 0.35
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_refine_occupancy_treatment CASCADE;
CREATE TYPE ENUM_refine_occupancy_treatment AS ENUM ( 'fix', 'ref' );
CREATE TABLE refine_occupancy (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
treatment ENUM_refine_occupancy_treatment ,
-- xsd:restriction/xsd:maxInclusive="1.0"
-- xsd:restriction/xsd:minInclusive="0.0"
value DECIMAL CHECK ( value >= 0.0 AND value <= 1.0 ) ,
-- ATTRIBUTE
class TEXT NOT NULL ,
-- ATTRIBUTE
pdbx_refine_id TEXT NOT NULL
);
--
-- (quoted from reflnType)
-- 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]. 85.57 58.90 1.45 o 15718.18 15631.06 30.40 o 55613.11 49840.09 61.86 o 246.85 241.86 10.02 o 82.16 69.97 1.93 o 1133.62 947.79 11.78 o 2558.04 2453.33 20.44 o 283.88 393.66 7.79 o 283.70 171.98 4.26 o
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_refln_include_status CASCADE;
CREATE TYPE ENUM_refln_include_status AS ENUM ( 'o', '<', '-', 'x', 'h', 'l' );
DROP TYPE IF EXISTS ENUM_refln_pdbx_signal_status CASCADE;
CREATE TYPE ENUM_refln_pdbx_signal_status AS ENUM ( 'm', 'o', 'u' );
DROP TYPE IF EXISTS ENUM_refln_refinement_status CASCADE;
CREATE TYPE ENUM_refln_refinement_status AS ENUM ( 'incl', 'excl', 'extn' );
DROP TYPE IF EXISTS ENUM_refln_status CASCADE;
CREATE TYPE ENUM_refln_status AS ENUM ( 'o', '<', '-', 'x', 'h', 'l', 'f' );
CREATE TABLE refln (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- omit an attribute having a fixed value: @units="electrons"
"A_calc" DECIMAL ,
-- omit an attribute having a fixed value: @units="arbitrary"
"A_calc_au" DECIMAL ,
-- omit an attribute having a fixed value: @units="electrons"
"A_meas" DECIMAL ,
-- omit an attribute having a fixed value: @units="arbitrary"
"A_meas_au" DECIMAL ,
-- omit an attribute having a fixed value: @units="electrons"
"B_calc" DECIMAL ,
-- omit an attribute having a fixed value: @units="arbitrary"
"B_calc_au" DECIMAL ,
-- omit an attribute having a fixed value: @units="electrons"
"B_meas" DECIMAL ,
-- omit an attribute having a fixed value: @units="arbitrary"
"B_meas_au" DECIMAL ,
-- omit an attribute having a fixed value: @units="electrons"
"F_calc" DECIMAL ,
-- omit an attribute having a fixed value: @units="arbitrary"
"F_calc_au" DECIMAL ,
-- omit an attribute having a fixed value: @units="electrons"
"F_meas" DECIMAL ,
-- omit an attribute having a fixed value: @units="arbitrary"
"F_meas_au" DECIMAL ,
-- omit an attribute having a fixed value: @units="electrons"
"F_meas_sigma" DECIMAL ,
-- omit an attribute having a fixed value: @units="arbitrary"
"F_meas_sigma_au" DECIMAL ,
-- omit an attribute having a fixed value: @units="electrons_squared"
"F_squared_calc" DECIMAL ,
-- omit an attribute having a fixed value: @units="electrons_squared"
"F_squared_meas" DECIMAL ,
-- omit an attribute having a fixed value: @units="electrons_squared"
"F_squared_sigma" DECIMAL ,
class_code TEXT ,
crystal_id TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
d_spacing DECIMAL CHECK ( d_spacing >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
fom DECIMAL CHECK ( fom >= 0.0 ) ,
include_status ENUM_refln_include_status ,
intensity_calc DECIMAL ,
intensity_meas DECIMAL ,
intensity_sigma DECIMAL ,
-- xsd:restriction/xsd:minInclusive="0.0"
mean_path_length_tbar DECIMAL CHECK ( mean_path_length_tbar >= 0.0 ) ,
"pdbx_DELFWT" DECIMAL ,
"pdbx_DELPHWT" DECIMAL ,
"pdbx_FWT" DECIMAL ,
-- omit an attribute having a fixed value: @units="arbitrary"
"pdbx_F_calc_part_solvent" DECIMAL ,
-- omit an attribute having a fixed value: @units="arbitrary"
"pdbx_F_calc_with_solvent" DECIMAL ,
"pdbx_F_minus" DECIMAL ,
"pdbx_F_minus_sigma" DECIMAL ,
"pdbx_F_plus" DECIMAL ,
"pdbx_F_plus_sigma" DECIMAL ,
"pdbx_HL_A_iso" DECIMAL ,
"pdbx_HL_B_iso" DECIMAL ,
"pdbx_HL_C_iso" DECIMAL ,
"pdbx_HL_D_iso" DECIMAL ,
"pdbx_I_minus" DECIMAL ,
"pdbx_I_minus_sigma" DECIMAL ,
"pdbx_I_plus" DECIMAL ,
"pdbx_I_plus_sigma" DECIMAL ,
"pdbx_PHWT" DECIMAL ,
pdbx_anom_difference DECIMAL ,
pdbx_anom_difference_sigma DECIMAL ,
pdbx_anomalous_diff DECIMAL ,
pdbx_anomalous_diff_sigma DECIMAL ,
pdbx_cos_phase_calc DECIMAL ,
pdbx_diffrn_id TEXT ,
"pdbx_fiber_F_meas_au" DECIMAL ,
pdbx_fiber_coordinate DECIMAL ,
pdbx_fiber_layer INTEGER ,
-- omit an attribute having a fixed value: @units="degrees"
pdbx_phase_calc_part_solvent DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
pdbx_phase_calc_with_solvent DECIMAL ,
pdbx_phase_cycle DECIMAL ,
pdbx_r_free_flag INTEGER ,
pdbx_signal DECIMAL ,
pdbx_signal_status ENUM_refln_pdbx_signal_status ,
pdbx_sin_phase_calc DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
phase_calc DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
phase_meas DECIMAL ,
refinement_status ENUM_refln_refinement_status ,
scale_group_code TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
sint_over_lambda DECIMAL CHECK ( sint_over_lambda >= 0.0 ) ,
status ENUM_refln_status ,
-- xsd:restriction/xsd:maxInclusive="48"
-- xsd:restriction/xsd:minInclusive="1"
symmetry_epsilon INTEGER CHECK ( symmetry_epsilon >= 1 AND symmetry_epsilon <= 48 ) ,
-- xsd:restriction/xsd:maxInclusive="48"
-- xsd:restriction/xsd:minInclusive="1"
symmetry_multiplicity INTEGER CHECK ( symmetry_multiplicity >= 1 AND symmetry_multiplicity <= 48 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
wavelength DECIMAL CHECK ( wavelength >= 0.0 ) ,
wavelength_id TEXT ,
-- ATTRIBUTE
index_h INTEGER NOT NULL ,
-- ATTRIBUTE
index_k INTEGER NOT NULL ,
-- ATTRIBUTE
index_l INTEGER NOT NULL
);
--
-- (quoted from refln_sys_absType)
-- 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. 28.32 1.23 22.95 14.11 0.86 16.38 114.81 5.67 20.22 32.99 1.35 24.51
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE refln_sys_abs (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- omit an attribute having a fixed value: @units="arbitrary"
"I" DECIMAL ,
"I_over_sigmaI" DECIMAL ,
-- omit an attribute having a fixed value: @units="arbitrary"
"sigmaI" DECIMAL ,
-- ATTRIBUTE
index_h INTEGER NOT NULL ,
-- ATTRIBUTE
index_k INTEGER NOT NULL ,
-- ATTRIBUTE
index_l INTEGER NOT NULL
);
--
-- (quoted from reflnsType)
-- 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. 2.00 8.00 Merging and scaling based on only those reflections with I > \s(I). Xengen program scalei. Anomalous pairs were merged. Scaling proceeded in several passes, beginning with 1-parameter fit and ending with 3-parameter fit. none 5HVP 22 0 46 0 57 0 7228 > 1 \s(I) 1 Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. 0.8733 11.9202 1TOZ 6 0 17 0 22 0 1592 1408 F_>_6.0_\s(F) 1
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_reflns_pdbx_CC_split_method CASCADE;
CREATE TYPE ENUM_reflns_pdbx_CC_split_method AS ENUM ( 'by_observation', 'by_lattice' );
DROP TYPE IF EXISTS ENUM_reflns_pdbx_orthogonalization_convention CASCADE;
CREATE TYPE ENUM_reflns_pdbx_orthogonalization_convention AS ENUM ( 'pdb' );
DROP TYPE IF EXISTS ENUM_reflns_pdbx_signal_type CASCADE;
CREATE TYPE ENUM_reflns_pdbx_signal_type AS ENUM ( 'local ', 'local wCC_half' );
CREATE TABLE reflns (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- omit an attribute having a fixed value: @units="angstroms_squared"
"B_iso_Wilson_estimate" DECIMAL ,
-- xsd:restriction/xsd:maxInclusive="1.0"
-- xsd:restriction/xsd:minInclusive="0.0"
"Friedel_coverage" DECIMAL CHECK ( "Friedel_coverage" >= 0.0 AND "Friedel_coverage" <= 1.0 ) ,
"R_free_details" TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
"Rmerge_F_all" DECIMAL CHECK ( "Rmerge_F_all" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"Rmerge_F_obs" DECIMAL CHECK ( "Rmerge_F_obs" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
d_resolution_high DECIMAL CHECK ( d_resolution_high >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
d_resolution_low DECIMAL CHECK ( d_resolution_low >= 0.0 ) ,
data_reduction_details TEXT ,
data_reduction_method TEXT ,
details TEXT ,
entry_id TEXT ,
limit_h_max INTEGER ,
limit_h_min INTEGER ,
limit_k_max INTEGER ,
limit_k_min INTEGER ,
limit_l_max INTEGER ,
limit_l_min INTEGER ,
-- xsd:restriction/xsd:minInclusive="0"
number_all INTEGER CHECK ( number_all >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
number_gt INTEGER CHECK ( number_gt >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
number_obs INTEGER CHECK ( number_obs >= 0 ) ,
observed_criterion TEXT ,
"observed_criterion_F_max" DECIMAL ,
"observed_criterion_F_min" DECIMAL ,
"observed_criterion_I_max" DECIMAL ,
"observed_criterion_I_min" DECIMAL ,
"observed_criterion_sigma_F" DECIMAL ,
"observed_criterion_sigma_I" DECIMAL ,
-- xsd:restriction/xsd:maxInclusive="1"
-- xsd:restriction/xsd:minInclusive="0"
"pdbx_CC_half" DECIMAL CHECK ( "pdbx_CC_half" >= 0 AND "pdbx_CC_half" <= 1 ) ,
-- xsd:restriction/xsd:maxInclusive="1.0"
-- xsd:restriction/xsd:minInclusive="-1.0"
"pdbx_CC_half_anomalous" DECIMAL CHECK ( "pdbx_CC_half_anomalous" >= -1.0 AND "pdbx_CC_half_anomalous" <= 1.0 ) ,
"pdbx_CC_split_method" ENUM_reflns_pdbx_CC_split_method ,
-- xsd:restriction/xsd:maxInclusive="1"
-- xsd:restriction/xsd:minInclusive="0"
"pdbx_CC_star" DECIMAL CHECK ( "pdbx_CC_star" >= 0 AND "pdbx_CC_star" <= 1 ) ,
-- xsd:restriction/xsd:maxInclusive="2"
-- xsd:restriction/xsd:minInclusive="0"
"pdbx_R_split" DECIMAL CHECK ( "pdbx_R_split" >= 0 AND "pdbx_R_split" <= 2 ) ,
"pdbx_Rmerge_I_all" DECIMAL ,
"pdbx_Rmerge_I_anomalous" DECIMAL ,
-- xsd:restriction/xsd:maxInclusive="10.0"
-- xsd:restriction/xsd:minInclusive="0.0"
"pdbx_Rmerge_I_obs" DECIMAL CHECK ( "pdbx_Rmerge_I_obs" >= 0.0 AND "pdbx_Rmerge_I_obs" <= 10.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"pdbx_Rpim_I_all" DECIMAL CHECK ( "pdbx_Rpim_I_all" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"pdbx_Rpim_I_all_anomalous" DECIMAL CHECK ( "pdbx_Rpim_I_all_anomalous" >= 0.0 ) ,
-- xsd:restriction/xsd:maxInclusive="5.0"
-- xsd:restriction/xsd:minInclusive="0.0"
"pdbx_Rrim_I_all" DECIMAL CHECK ( "pdbx_Rrim_I_all" >= 0.0 AND "pdbx_Rrim_I_all" <= 5.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"pdbx_Rrim_I_all_anomalous" DECIMAL CHECK ( "pdbx_Rrim_I_all_anomalous" >= 0.0 ) ,
"pdbx_Rsym_value" DECIMAL ,
-- xsd:restriction/xsd:minInclusive="0.0"
"pdbx_absDiff_over_sigma_anomalous" DECIMAL CHECK ( "pdbx_absDiff_over_sigma_anomalous" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"pdbx_aniso_B_tensor_eigenvalue_1" DECIMAL CHECK ( "pdbx_aniso_B_tensor_eigenvalue_1" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"pdbx_aniso_B_tensor_eigenvalue_2" DECIMAL CHECK ( "pdbx_aniso_B_tensor_eigenvalue_2" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"pdbx_aniso_B_tensor_eigenvalue_3" DECIMAL CHECK ( "pdbx_aniso_B_tensor_eigenvalue_3" >= 0.0 ) ,
-- xsd:restriction/xsd:maxInclusive="1.0"
-- xsd:restriction/xsd:minInclusive="-1.0"
"pdbx_aniso_B_tensor_eigenvector_1_ortho1" DECIMAL CHECK ( "pdbx_aniso_B_tensor_eigenvector_1_ortho1" >= -1.0 AND "pdbx_aniso_B_tensor_eigenvector_1_ortho1" <= 1.0 ) ,
-- xsd:restriction/xsd:maxInclusive="1.0"
-- xsd:restriction/xsd:minInclusive="-1.0"
"pdbx_aniso_B_tensor_eigenvector_1_ortho2" DECIMAL CHECK ( "pdbx_aniso_B_tensor_eigenvector_1_ortho2" >= -1.0 AND "pdbx_aniso_B_tensor_eigenvector_1_ortho2" <= 1.0 ) ,
-- xsd:restriction/xsd:maxInclusive="1.0"
-- xsd:restriction/xsd:minInclusive="-1.0"
"pdbx_aniso_B_tensor_eigenvector_1_ortho3" DECIMAL CHECK ( "pdbx_aniso_B_tensor_eigenvector_1_ortho3" >= -1.0 AND "pdbx_aniso_B_tensor_eigenvector_1_ortho3" <= 1.0 ) ,
-- xsd:restriction/xsd:maxInclusive="1.0"
-- xsd:restriction/xsd:minInclusive="-1.0"
"pdbx_aniso_B_tensor_eigenvector_2_ortho1" DECIMAL CHECK ( "pdbx_aniso_B_tensor_eigenvector_2_ortho1" >= -1.0 AND "pdbx_aniso_B_tensor_eigenvector_2_ortho1" <= 1.0 ) ,
-- xsd:restriction/xsd:maxInclusive="1.0"
-- xsd:restriction/xsd:minInclusive="-1.0"
"pdbx_aniso_B_tensor_eigenvector_2_ortho2" DECIMAL CHECK ( "pdbx_aniso_B_tensor_eigenvector_2_ortho2" >= -1.0 AND "pdbx_aniso_B_tensor_eigenvector_2_ortho2" <= 1.0 ) ,
-- xsd:restriction/xsd:maxInclusive="1.0"
-- xsd:restriction/xsd:minInclusive="-1.0"
"pdbx_aniso_B_tensor_eigenvector_2_ortho3" DECIMAL CHECK ( "pdbx_aniso_B_tensor_eigenvector_2_ortho3" >= -1.0 AND "pdbx_aniso_B_tensor_eigenvector_2_ortho3" <= 1.0 ) ,
-- xsd:restriction/xsd:maxInclusive="1.0"
-- xsd:restriction/xsd:minInclusive="-1.0"
"pdbx_aniso_B_tensor_eigenvector_3_ortho1" DECIMAL CHECK ( "pdbx_aniso_B_tensor_eigenvector_3_ortho1" >= -1.0 AND "pdbx_aniso_B_tensor_eigenvector_3_ortho1" <= 1.0 ) ,
-- xsd:restriction/xsd:maxInclusive="1.0"
-- xsd:restriction/xsd:minInclusive="-1.0"
"pdbx_aniso_B_tensor_eigenvector_3_ortho2" DECIMAL CHECK ( "pdbx_aniso_B_tensor_eigenvector_3_ortho2" >= -1.0 AND "pdbx_aniso_B_tensor_eigenvector_3_ortho2" <= 1.0 ) ,
-- xsd:restriction/xsd:maxInclusive="1.0"
-- xsd:restriction/xsd:minInclusive="-1.0"
"pdbx_aniso_B_tensor_eigenvector_3_ortho3" DECIMAL CHECK ( "pdbx_aniso_B_tensor_eigenvector_3_ortho3" >= -1.0 AND "pdbx_aniso_B_tensor_eigenvector_3_ortho3" <= 1.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
pdbx_aniso_diffraction_limit_1 DECIMAL CHECK ( pdbx_aniso_diffraction_limit_1 >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
pdbx_aniso_diffraction_limit_2 DECIMAL CHECK ( pdbx_aniso_diffraction_limit_2 >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
pdbx_aniso_diffraction_limit_3 DECIMAL CHECK ( pdbx_aniso_diffraction_limit_3 >= 0.0 ) ,
-- xsd:restriction/xsd:maxInclusive="1.0"
-- xsd:restriction/xsd:minInclusive="-1.0"
pdbx_aniso_diffraction_limit_axis_1_ortho1 DECIMAL CHECK ( pdbx_aniso_diffraction_limit_axis_1_ortho1 >= -1.0 AND pdbx_aniso_diffraction_limit_axis_1_ortho1 <= 1.0 ) ,
-- xsd:restriction/xsd:maxInclusive="1.0"
-- xsd:restriction/xsd:minInclusive="-1.0"
pdbx_aniso_diffraction_limit_axis_1_ortho2 DECIMAL CHECK ( pdbx_aniso_diffraction_limit_axis_1_ortho2 >= -1.0 AND pdbx_aniso_diffraction_limit_axis_1_ortho2 <= 1.0 ) ,
-- xsd:restriction/xsd:maxInclusive="1.0"
-- xsd:restriction/xsd:minInclusive="-1.0"
pdbx_aniso_diffraction_limit_axis_1_ortho3 DECIMAL CHECK ( pdbx_aniso_diffraction_limit_axis_1_ortho3 >= -1.0 AND pdbx_aniso_diffraction_limit_axis_1_ortho3 <= 1.0 ) ,
-- xsd:restriction/xsd:maxInclusive="1.0"
-- xsd:restriction/xsd:minInclusive="-1.0"
pdbx_aniso_diffraction_limit_axis_2_ortho1 DECIMAL CHECK ( pdbx_aniso_diffraction_limit_axis_2_ortho1 >= -1.0 AND pdbx_aniso_diffraction_limit_axis_2_ortho1 <= 1.0 ) ,
-- xsd:restriction/xsd:maxInclusive="1.0"
-- xsd:restriction/xsd:minInclusive="-1.0"
pdbx_aniso_diffraction_limit_axis_2_ortho2 DECIMAL CHECK ( pdbx_aniso_diffraction_limit_axis_2_ortho2 >= -1.0 AND pdbx_aniso_diffraction_limit_axis_2_ortho2 <= 1.0 ) ,
-- xsd:restriction/xsd:maxInclusive="1.0"
-- xsd:restriction/xsd:minInclusive="-1.0"
pdbx_aniso_diffraction_limit_axis_2_ortho3 DECIMAL CHECK ( pdbx_aniso_diffraction_limit_axis_2_ortho3 >= -1.0 AND pdbx_aniso_diffraction_limit_axis_2_ortho3 <= 1.0 ) ,
-- xsd:restriction/xsd:maxInclusive="1.0"
-- xsd:restriction/xsd:minInclusive="-1.0"
pdbx_aniso_diffraction_limit_axis_3_ortho1 DECIMAL CHECK ( pdbx_aniso_diffraction_limit_axis_3_ortho1 >= -1.0 AND pdbx_aniso_diffraction_limit_axis_3_ortho1 <= 1.0 ) ,
-- xsd:restriction/xsd:maxInclusive="1.0"
-- xsd:restriction/xsd:minInclusive="-1.0"
pdbx_aniso_diffraction_limit_axis_3_ortho2 DECIMAL CHECK ( pdbx_aniso_diffraction_limit_axis_3_ortho2 >= -1.0 AND pdbx_aniso_diffraction_limit_axis_3_ortho2 <= 1.0 ) ,
-- xsd:restriction/xsd:maxInclusive="1.0"
-- xsd:restriction/xsd:minInclusive="-1.0"
pdbx_aniso_diffraction_limit_axis_3_ortho3 DECIMAL CHECK ( pdbx_aniso_diffraction_limit_axis_3_ortho3 >= -1.0 AND pdbx_aniso_diffraction_limit_axis_3_ortho3 <= 1.0 ) ,
pdbx_chi_squared DECIMAL ,
pdbx_d_opt DECIMAL ,
-- xsd:restriction/xsd:minInclusive="0.0"
pdbx_d_res_high_opt DECIMAL CHECK ( pdbx_d_res_high_opt >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
pdbx_d_res_low_opt DECIMAL CHECK ( pdbx_d_res_low_opt >= 0.0 ) ,
pdbx_d_res_opt_method TEXT ,
pdbx_diffrn_id TEXT ,
"pdbx_netI_over_av_sigmaI" DECIMAL ,
"pdbx_netI_over_sigmaI" DECIMAL ,
pdbx_number_anomalous INTEGER ,
-- xsd:restriction/xsd:minInclusive="0"
pdbx_number_measured_all INTEGER CHECK ( pdbx_number_measured_all >= 0 ) ,
pdbx_observed_signal_threshold DECIMAL ,
pdbx_orthogonalization_convention ENUM_reflns_pdbx_orthogonalization_convention ,
-- xsd:restriction/xsd:maxInclusive="100.0"
-- xsd:restriction/xsd:minInclusive="0.0"
pdbx_percent_possible_anomalous DECIMAL CHECK ( pdbx_percent_possible_anomalous >= 0.0 AND pdbx_percent_possible_anomalous <= 100.0 ) ,
-- xsd:restriction/xsd:maxInclusive="100.0"
-- xsd:restriction/xsd:minInclusive="0.0"
pdbx_percent_possible_ellipsoidal DECIMAL CHECK ( pdbx_percent_possible_ellipsoidal >= 0.0 AND pdbx_percent_possible_ellipsoidal <= 100.0 ) ,
-- xsd:restriction/xsd:maxInclusive="100.0"
-- xsd:restriction/xsd:minInclusive="0.0"
pdbx_percent_possible_ellipsoidal_anomalous DECIMAL CHECK ( pdbx_percent_possible_ellipsoidal_anomalous >= 0.0 AND pdbx_percent_possible_ellipsoidal_anomalous <= 100.0 ) ,
-- xsd:restriction/xsd:maxInclusive="100.0"
-- xsd:restriction/xsd:minInclusive="0.0"
pdbx_percent_possible_spherical DECIMAL CHECK ( pdbx_percent_possible_spherical >= 0.0 AND pdbx_percent_possible_spherical <= 100.0 ) ,
-- xsd:restriction/xsd:maxInclusive="100.0"
-- xsd:restriction/xsd:minInclusive="0.0"
pdbx_percent_possible_spherical_anomalous DECIMAL CHECK ( pdbx_percent_possible_spherical_anomalous >= 0.0 AND pdbx_percent_possible_spherical_anomalous <= 100.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
pdbx_redundancy DECIMAL CHECK ( pdbx_redundancy >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="1.0"
pdbx_redundancy_anomalous DECIMAL CHECK ( pdbx_redundancy_anomalous >= 1.0 ) ,
pdbx_redundancy_reflns_obs DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms"
"pdbx_res_netI_over_av_sigmaI_2" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms"
"pdbx_res_netI_over_sigmaI_2" DECIMAL ,
pdbx_scaling_rejects INTEGER ,
pdbx_signal_details TEXT ,
pdbx_signal_software_id TEXT ,
pdbx_signal_type ENUM_reflns_pdbx_signal_type ,
-- xsd:restriction/xsd:maxInclusive="100.0"
-- xsd:restriction/xsd:minInclusive="0.0"
percent_possible_obs DECIMAL CHECK ( percent_possible_obs >= 0.0 AND percent_possible_obs <= 100.0 ) ,
phase_calculation_details TEXT ,
threshold_expression TEXT ,
-- ATTRIBUTE
pdbx_ordinal INTEGER NOT NULL
);
--
-- (quoted from reflns_classType)
-- 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~. 584 226 50
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE reflns_class (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
"R_Fsqd_factor" DECIMAL CHECK ( "R_Fsqd_factor" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"R_I_factor" DECIMAL CHECK ( "R_I_factor" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"R_factor_all" DECIMAL CHECK ( "R_factor_all" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"R_factor_gt" DECIMAL CHECK ( "R_factor_gt" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
d_res_high DECIMAL CHECK ( d_res_high >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
d_res_low DECIMAL CHECK ( d_res_low >= 0.0 ) ,
description TEXT ,
-- xsd:restriction/xsd:minInclusive="0"
number_gt INTEGER CHECK ( number_gt >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0"
number_total INTEGER CHECK ( number_total >= 0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"wR_factor_all" DECIMAL CHECK ( "wR_factor_all" >= 0.0 ) ,
-- ATTRIBUTE
code TEXT NOT NULL
);
--
-- (quoted from reflns_scaleType)
-- 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. 4.0
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE reflns_scale (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
"meas_F" DECIMAL CHECK ( "meas_F" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"meas_F_squared" DECIMAL CHECK ( "meas_F_squared" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
meas_intensity DECIMAL CHECK ( meas_intensity >= 0.0 ) ,
-- ATTRIBUTE
group_code TEXT NOT NULL
);
--
-- (quoted from reflns_shellType)
-- 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. 1.98 31.38 3.82 69.8 9024 2540 96.8 3.85 3.82 3.03 26.1 7413 2364 95.1 6.37 3.03 2.65 10.5 5640 2123 86.2 8.01 2.65 2.41 6.4 4322 1882 76.8 9.86 2.41 2.23 4.3 3247 1714 70.4 13.99 2.23 2.10 3.1 1140 812 33.3
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE reflns_shell (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:minInclusive="0.0"
"Rmerge_F_all" DECIMAL CHECK ( "Rmerge_F_all" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"Rmerge_F_gt" DECIMAL CHECK ( "Rmerge_F_gt" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"Rmerge_F_obs" DECIMAL CHECK ( "Rmerge_F_obs" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"Rmerge_I_all" DECIMAL CHECK ( "Rmerge_I_all" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"Rmerge_I_gt" DECIMAL CHECK ( "Rmerge_I_gt" >= 0.0 ) ,
-- xsd:restriction/xsd:maxInclusive="145.0"
-- xsd:restriction/xsd:minInclusive="0.0"
"Rmerge_I_obs" DECIMAL CHECK ( "Rmerge_I_obs" >= 0.0 AND "Rmerge_I_obs" <= 145.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
d_res_high DECIMAL CHECK ( d_res_high >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
d_res_low DECIMAL CHECK ( d_res_low >= 0.0 ) ,
"meanI_over_sigI_all" DECIMAL ,
"meanI_over_sigI_gt" DECIMAL ,
"meanI_over_sigI_obs" DECIMAL ,
"meanI_over_uI_all" DECIMAL ,
"meanI_over_uI_gt" DECIMAL ,
number_measured_all INTEGER ,
-- xsd:restriction/xsd:minInclusive="0"
number_measured_gt INTEGER CHECK ( number_measured_gt >= 0 ) ,
number_measured_obs INTEGER ,
-- xsd:restriction/xsd:minInclusive="0"
number_possible INTEGER CHECK ( number_possible >= 0 ) ,
number_unique_all INTEGER ,
-- xsd:restriction/xsd:minInclusive="0"
number_unique_gt INTEGER CHECK ( number_unique_gt >= 0 ) ,
number_unique_obs INTEGER ,
-- xsd:restriction/xsd:maxInclusive="1"
-- xsd:restriction/xsd:minInclusive="0"
"pdbx_CC_half" DECIMAL CHECK ( "pdbx_CC_half" >= 0 AND "pdbx_CC_half" <= 1 ) ,
-- xsd:restriction/xsd:maxInclusive="1.0"
-- xsd:restriction/xsd:minInclusive="-1.0"
"pdbx_CC_half_anomalous" DECIMAL CHECK ( "pdbx_CC_half_anomalous" >= -1.0 AND "pdbx_CC_half_anomalous" <= 1.0 ) ,
-- xsd:restriction/xsd:maxInclusive="1"
-- xsd:restriction/xsd:minInclusive="0"
"pdbx_CC_star" DECIMAL CHECK ( "pdbx_CC_star" >= 0 AND "pdbx_CC_star" <= 1 ) ,
-- xsd:restriction/xsd:maxInclusive="10"
-- xsd:restriction/xsd:minInclusive="0"
"pdbx_R_split" DECIMAL CHECK ( "pdbx_R_split" >= 0 AND "pdbx_R_split" <= 10 ) ,
"pdbx_Rmerge_I_all_anomalous" DECIMAL ,
-- xsd:restriction/xsd:minInclusive="0.0"
"pdbx_Rpim_I_all" DECIMAL CHECK ( "pdbx_Rpim_I_all" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"pdbx_Rpim_I_all_anomalous" DECIMAL CHECK ( "pdbx_Rpim_I_all_anomalous" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"pdbx_Rrim_I_all" DECIMAL CHECK ( "pdbx_Rrim_I_all" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"pdbx_Rrim_I_all_anomalous" DECIMAL CHECK ( "pdbx_Rrim_I_all_anomalous" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"pdbx_Rsym_value" DECIMAL CHECK ( "pdbx_Rsym_value" >= 0.0 ) ,
-- xsd:restriction/xsd:minInclusive="0.0"
"pdbx_absDiff_over_sigma_anomalous" DECIMAL CHECK ( "pdbx_absDiff_over_sigma_anomalous" >= 0.0 ) ,
pdbx_chi_squared DECIMAL ,
pdbx_diffrn_id TEXT ,
"pdbx_netI_over_sigmaI_all" DECIMAL ,
"pdbx_netI_over_sigmaI_obs" DECIMAL ,
pdbx_number_anomalous INTEGER ,
-- xsd:restriction/xsd:maxInclusive="100.0"
-- xsd:restriction/xsd:minInclusive="0.0"
pdbx_percent_possible_anomalous DECIMAL CHECK ( pdbx_percent_possible_anomalous >= 0.0 AND pdbx_percent_possible_anomalous <= 100.0 ) ,
-- xsd:restriction/xsd:maxInclusive="100.0"
-- xsd:restriction/xsd:minInclusive="0.0"
pdbx_percent_possible_ellipsoidal DECIMAL CHECK ( pdbx_percent_possible_ellipsoidal >= 0.0 AND pdbx_percent_possible_ellipsoidal <= 100.0 ) ,
-- xsd:restriction/xsd:maxInclusive="100.0"
-- xsd:restriction/xsd:minInclusive="0.0"
pdbx_percent_possible_ellipsoidal_anomalous DECIMAL CHECK ( pdbx_percent_possible_ellipsoidal_anomalous >= 0.0 AND pdbx_percent_possible_ellipsoidal_anomalous <= 100.0 ) ,
-- xsd:restriction/xsd:maxInclusive="100.0"
-- xsd:restriction/xsd:minInclusive="0.0"
pdbx_percent_possible_spherical DECIMAL CHECK ( pdbx_percent_possible_spherical >= 0.0 AND pdbx_percent_possible_spherical <= 100.0 ) ,
-- xsd:restriction/xsd:maxInclusive="100.0"
-- xsd:restriction/xsd:minInclusive="0.0"
pdbx_percent_possible_spherical_anomalous DECIMAL CHECK ( pdbx_percent_possible_spherical_anomalous >= 0.0 AND pdbx_percent_possible_spherical_anomalous <= 100.0 ) ,
pdbx_redundancy DECIMAL ,
-- xsd:restriction/xsd:minInclusive="1.0"
pdbx_redundancy_anomalous DECIMAL CHECK ( pdbx_redundancy_anomalous >= 1.0 ) ,
pdbx_redundancy_reflns_obs DECIMAL ,
pdbx_rejects INTEGER ,
-- xsd:restriction/xsd:minInclusive="0.0"
percent_possible_all DECIMAL CHECK ( percent_possible_all >= 0.0 ) ,
-- xsd:restriction/xsd:maxInclusive="100.0"
-- xsd:restriction/xsd:minInclusive="0.0"
percent_possible_gt DECIMAL CHECK ( percent_possible_gt >= 0.0 AND percent_possible_gt <= 100.0 ) ,
-- xsd:restriction/xsd:maxInclusive="100.0"
-- xsd:restriction/xsd:minInclusive="0.0"
percent_possible_obs DECIMAL CHECK ( percent_possible_obs >= 0.0 AND percent_possible_obs <= 100.0 ) ,
-- ATTRIBUTE
pdbx_ordinal INTEGER NOT NULL
);
--
-- (quoted from softwareType)
-- 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. ref5 refinement Convex Fortran v8.0 Wayne A. Hendrickson Requires that Protin be run first restrained least-squares refinement Convex C220 Fortran ftp://rosebud.sdsc.edu/pub/sdsc/xtal/CCP4/ccp4/ optimized Prolsq ConvexOS v10.1 program unknown
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_software_language CASCADE;
CREATE TYPE ENUM_software_language AS ENUM ( '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' );
DROP TYPE IF EXISTS ENUM_software_type CASCADE;
CREATE TYPE ENUM_software_type AS ENUM ( 'program', 'library', 'package', 'filter', 'jiffy', 'other' );
CREATE TABLE software (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
citation_id TEXT ,
classification TEXT ,
compiler_name TEXT ,
compiler_version TEXT ,
contact_author TEXT ,
contact_author_email TEXT ,
date TEXT ,
dependencies TEXT ,
description TEXT ,
hardware TEXT ,
language ENUM_software_language ,
location TEXT ,
mods TEXT ,
name TEXT ,
os TEXT ,
os_version TEXT ,
type ENUM_software_type ,
version TEXT ,
-- ATTRIBUTE
pdbx_ordinal INTEGER NOT NULL
);
--
-- (quoted from space_groupType)
-- 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. 15 monoclinic C 2/c -C 2yc
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_space_group_crystal_system CASCADE;
CREATE TYPE ENUM_space_group_crystal_system AS ENUM ( 'triclinic', 'monoclinic', 'orthorhombic', 'tetragonal', 'trigonal', 'hexagonal', 'cubic' );
CREATE TABLE space_group (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- xsd:restriction/xsd:maxInclusive="230"
-- xsd:restriction/xsd:minInclusive="1"
"IT_number" INTEGER CHECK ( "IT_number" >= 1 AND "IT_number" <= 230 ) ,
crystal_system ENUM_space_group_crystal_system ,
"name_H-M_alt" TEXT ,
"name_Hall" TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from space_group_symopType)
-- Contains information about the symmetry operations of the space group. Example 1 - The symmetry operations for the space group P21/c. x,y,z -x,-y,-z -x,1/2+y,1/2-z x,1/2-y,1/2+z
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE space_group_symop (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
operation_xyz TEXT ,
sg_id TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from structType)
-- 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. HIV-1 protease complex with acetyl-pepstatin
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_struct_pdbx_CASP_flag CASCADE;
CREATE TYPE ENUM_struct_pdbx_CASP_flag AS ENUM ( 'Y', 'N' );
DROP TYPE IF EXISTS ENUM_struct_pdbx_structure_determination_methodology CASCADE;
CREATE TYPE ENUM_struct_pdbx_structure_determination_methodology AS ENUM ( 'experimental', 'integrative', 'computational' );
CREATE TABLE struct (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"pdbx_CASP_flag" ENUM_struct_pdbx_CASP_flag ,
pdbx_center_of_mass_x DECIMAL ,
pdbx_center_of_mass_y DECIMAL ,
pdbx_center_of_mass_z DECIMAL ,
pdbx_descriptor TEXT ,
pdbx_details TEXT ,
-- xsd:restriction/xsd:minInclusive="1.0"
pdbx_formula_weight DECIMAL CHECK ( pdbx_formula_weight >= 1.0 ) ,
pdbx_formula_weight_method TEXT ,
pdbx_model_details TEXT ,
pdbx_model_type_details TEXT ,
pdbx_structure_determination_methodology ENUM_struct_pdbx_structure_determination_methodology ,
pdbx_title_text TEXT ,
title TEXT ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from struct_biol_genType)
-- 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE struct_biol_gen (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
"pdbx_PDB_order" INTEGER ,
pdbx_after_begin_residue_no TEXT ,
pdbx_after_end_residue_no TEXT ,
pdbx_before_begin_residue_no TEXT ,
pdbx_before_end_residue_no TEXT ,
pdbx_color_blue DECIMAL ,
pdbx_color_green DECIMAL ,
pdbx_color_red DECIMAL ,
pdbx_full_symmetry_operation TEXT ,
pdbx_new_asym_id TEXT ,
pdbx_new_pdb_asym_id TEXT ,
-- ATTRIBUTE
asym_id TEXT NOT NULL ,
-- ATTRIBUTE
biol_id TEXT NOT NULL ,
-- ATTRIBUTE
symmetry TEXT NOT NULL
);
--
-- (quoted from struct_biol_keywordsType)
-- 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE struct_biol_keywords (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- ATTRIBUTE
biol_id TEXT NOT NULL ,
-- ATTRIBUTE
text TEXT NOT NULL
);
--
-- (quoted from struct_biol_viewType)
-- 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]. This view highlights the ATAT-Netropsin interaction in the DNA-drug complex. 0.132 0.922 -0.363 0.131 -0.380 -0.916 -0.982 0.073 -0.172
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE struct_biol_view (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
pdbx_vector1 DECIMAL ,
pdbx_vector2 DECIMAL ,
pdbx_vector3 DECIMAL ,
rot_matrix11 DECIMAL ,
rot_matrix12 DECIMAL ,
rot_matrix13 DECIMAL ,
rot_matrix21 DECIMAL ,
rot_matrix22 DECIMAL ,
rot_matrix23 DECIMAL ,
rot_matrix31 DECIMAL ,
rot_matrix32 DECIMAL ,
rot_matrix33 DECIMAL ,
-- ATTRIBUTE
biol_id TEXT NOT NULL ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from struct_confType)
-- 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. A ARG 87 HELX_RH_AL_P A GLN 92 B ARG 287 HELX_RH_AL_P B GLN 292 A PRO 1 STRN_P A LEU 5 B CYS 295 STRN_P B PHE 299 A CYS 95 STRN_P A PHE 299 B PRO 201 STRN_P B LEU 205 A ILE 15 TURN_TY1P_P A GLN 18 A GLY 49 TURN_TY2_P A GLY 52 A ILE 55 TURN_TY1P_P A HIS 69 A THR 91 TURN_TY1_P A GLY 94
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE struct_conf (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
beg_auth_asym_id TEXT ,
beg_auth_comp_id TEXT ,
beg_auth_seq_id TEXT ,
beg_label_asym_id TEXT ,
beg_label_comp_id TEXT ,
beg_label_seq_id INTEGER ,
conf_type_id TEXT ,
details TEXT ,
end_auth_asym_id TEXT ,
end_auth_comp_id TEXT ,
end_auth_seq_id TEXT ,
end_label_asym_id TEXT ,
end_label_comp_id TEXT ,
end_label_seq_id INTEGER ,
"pdbx_PDB_helix_class" TEXT ,
"pdbx_PDB_helix_id" TEXT ,
"pdbx_PDB_helix_length" INTEGER ,
"pdbx_beg_PDB_ins_code" TEXT ,
"pdbx_end_PDB_ins_code" TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from struct_connType)
-- 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. saltbr A NZ1 ARG 87 positive 1_555 A OE1 GLU 92 negative 1_555 hydrog B N ARG 287 donor 1_555 B O GLY 292 acceptor 1_555
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_struct_conn_conn_type_id CASCADE;
CREATE TYPE ENUM_struct_conn_conn_type_id AS ENUM ( 'covale', 'disulf', 'metalc', 'hydrog' );
DROP TYPE IF EXISTS ENUM_struct_conn_pdbx_leaving_atom_flag CASCADE;
CREATE TYPE ENUM_struct_conn_pdbx_leaving_atom_flag AS ENUM ( 'both', 'one', 'none' );
DROP TYPE IF EXISTS ENUM_struct_conn_pdbx_ptnr1_atom_stereo_config CASCADE;
CREATE TYPE ENUM_struct_conn_pdbx_ptnr1_atom_stereo_config AS ENUM ( 'R', 'S', 'N' );
DROP TYPE IF EXISTS ENUM_struct_conn_pdbx_ptnr2_atom_stereo_config CASCADE;
CREATE TYPE ENUM_struct_conn_pdbx_ptnr2_atom_stereo_config AS ENUM ( 'R', 'S', 'N' );
DROP TYPE IF EXISTS ENUM_struct_conn_pdbx_role CASCADE;
CREATE TYPE ENUM_struct_conn_pdbx_role AS ENUM ( 'N-Glycosylation', 'O-Glycosylation', 'S-Glycosylation', 'C-Mannosylation' );
DROP TYPE IF EXISTS ENUM_struct_conn_pdbx_value_order CASCADE;
CREATE TYPE ENUM_struct_conn_pdbx_value_order AS ENUM ( 'sing', 'doub', 'trip', 'quad' );
CREATE TABLE struct_conn (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
conn_type_id ENUM_struct_conn_conn_type_id ,
details TEXT ,
"pdbx_PDB_id" TEXT ,
-- omit an attribute having a fixed value: @units="angstroms"
pdbx_dist_value DECIMAL ,
pdbx_leaving_atom_flag ENUM_struct_conn_pdbx_leaving_atom_flag ,
"pdbx_ptnr1_PDB_ins_code" TEXT ,
pdbx_ptnr1_atom_stereo_config ENUM_struct_conn_pdbx_ptnr1_atom_stereo_config ,
pdbx_ptnr1_auth_alt_id TEXT ,
pdbx_ptnr1_label_alt_id TEXT ,
pdbx_ptnr1_leaving_atom_id TEXT ,
pdbx_ptnr1_mod_name TEXT ,
pdbx_ptnr1_replaced_atom TEXT ,
pdbx_ptnr1_standard_comp_id TEXT ,
pdbx_ptnr1_sugar_name TEXT ,
"pdbx_ptnr2_PDB_ins_code" TEXT ,
pdbx_ptnr2_atom_stereo_config ENUM_struct_conn_pdbx_ptnr2_atom_stereo_config ,
pdbx_ptnr2_auth_alt_id TEXT ,
pdbx_ptnr2_label_alt_id TEXT ,
pdbx_ptnr2_leaving_atom_id TEXT ,
"pdbx_ptnr3_PDB_ins_code" TEXT ,
pdbx_ptnr3_auth_alt_id TEXT ,
pdbx_ptnr3_auth_asym_id TEXT ,
pdbx_ptnr3_auth_atom_id TEXT ,
pdbx_ptnr3_auth_comp_id TEXT ,
pdbx_ptnr3_auth_ins_code TEXT ,
pdbx_ptnr3_auth_seq_id TEXT ,
pdbx_ptnr3_label_alt_id TEXT ,
pdbx_ptnr3_label_asym_id TEXT ,
pdbx_ptnr3_label_atom_id TEXT ,
pdbx_ptnr3_label_comp_id TEXT ,
pdbx_ptnr3_label_seq_id INTEGER ,
pdbx_role ENUM_struct_conn_pdbx_role ,
pdbx_value_order ENUM_struct_conn_pdbx_value_order ,
ptnr1_auth_asym_id TEXT ,
ptnr1_auth_atom_id TEXT ,
ptnr1_auth_comp_id TEXT ,
ptnr1_auth_seq_id TEXT ,
ptnr1_label_alt_id TEXT ,
ptnr1_label_asym_id TEXT ,
ptnr1_label_atom_id TEXT ,
ptnr1_label_comp_id TEXT ,
ptnr1_label_seq_id INTEGER ,
ptnr1_role TEXT ,
ptnr1_symmetry TEXT ,
ptnr2_auth_asym_id TEXT ,
ptnr2_auth_atom_id TEXT ,
ptnr2_auth_comp_id TEXT ,
ptnr2_auth_seq_id TEXT ,
ptnr2_label_alt_id TEXT ,
ptnr2_label_asym_id TEXT ,
ptnr2_label_atom_id TEXT ,
ptnr2_label_comp_id TEXT ,
ptnr2_label_seq_id INTEGER ,
ptnr2_role TEXT ,
ptnr2_symmetry TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from struct_keywordsType)
-- 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. enzyme-inhibitor complex, aspartyl protease, static disorder
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE struct_keywords (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
pdbx_details TEXT ,
pdbx_keywords TEXT ,
text TEXT ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from struct_mon_detailsType)
-- 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE struct_mon_details (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"RSCC" TEXT ,
"RSR" TEXT ,
-- omit an attribute having a fixed value: @units="degrees"
prot_cis DECIMAL ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from struct_mon_nuclType)
-- 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. 131.9 222.1 29.9 174.2 334.0 130.6 125.6 167.6 33.1 270.9 258.2 178.7 114.6 216.6 101.0 259.3
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE struct_mon_nucl (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- omit an attribute having a fixed value: @units="degrees"
"P" DECIMAL ,
"RSCC_all" DECIMAL ,
"RSCC_base" DECIMAL ,
"RSCC_phos" DECIMAL ,
"RSCC_sugar" DECIMAL ,
"RSR_all" DECIMAL ,
"RSR_base" DECIMAL ,
"RSR_phos" DECIMAL ,
"RSR_sugar" DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
alpha DECIMAL ,
auth_asym_id TEXT ,
auth_comp_id TEXT ,
auth_seq_id TEXT ,
-- omit an attribute having a fixed value: @units="degrees"
beta DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
chi1 DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
chi2 DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
delta DECIMAL ,
details DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
epsilon DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
gamma DECIMAL ,
"mean_B_all" DECIMAL ,
"mean_B_base" DECIMAL ,
"mean_B_phos" DECIMAL ,
"mean_B_sugar" DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
nu0 DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
nu1 DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
nu2 DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
nu3 DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
nu4 DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
tau0 DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
tau1 DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
tau2 DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
tau3 DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
tau4 DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
taum DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
zeta DECIMAL ,
-- ATTRIBUTE
label_alt_id TEXT NOT NULL ,
-- ATTRIBUTE
label_asym_id TEXT NOT NULL ,
-- ATTRIBUTE
label_comp_id TEXT NOT NULL ,
-- ATTRIBUTE
label_seq_id INTEGER NOT NULL
);
--
-- (quoted from struct_mon_protType)
-- 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. 0.90 0.18 -67.9 -174.7 -67.7 -86.3 4.2 30.0 25.0 35.1 180.1 -60.3 -46.0
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE struct_mon_prot (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"RSCC_all" DECIMAL ,
"RSCC_main" DECIMAL ,
"RSCC_side" DECIMAL ,
"RSR_all" DECIMAL ,
"RSR_main" DECIMAL ,
"RSR_side" DECIMAL ,
auth_asym_id TEXT ,
auth_comp_id TEXT ,
auth_seq_id TEXT ,
-- omit an attribute having a fixed value: @units="degrees"
chi1 DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
chi2 DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
chi3 DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
chi4 DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
chi5 DECIMAL ,
details DECIMAL ,
"mean_B_all" DECIMAL ,
"mean_B_main" DECIMAL ,
"mean_B_side" DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
omega DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
phi DECIMAL ,
-- omit an attribute having a fixed value: @units="degrees"
psi DECIMAL ,
-- ATTRIBUTE
label_alt_id TEXT NOT NULL ,
-- ATTRIBUTE
label_asym_id TEXT NOT NULL ,
-- ATTRIBUTE
label_comp_id TEXT NOT NULL ,
-- ATTRIBUTE
label_seq_id INTEGER NOT NULL
);
--
-- (quoted from struct_mon_prot_cisType)
-- 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]. L PRO 8 1 L PRO 77 1 L PRO 95 1 L PRO 141 1
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE struct_mon_prot_cis (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
auth_asym_id TEXT ,
auth_comp_id TEXT ,
auth_seq_id TEXT ,
label_alt_id TEXT ,
label_asym_id TEXT ,
label_comp_id TEXT ,
label_seq_id INTEGER ,
"pdbx_PDB_ins_code" TEXT ,
"pdbx_PDB_ins_code_2" TEXT ,
"pdbx_PDB_model_num" INTEGER ,
pdbx_auth_asym_id_2 TEXT ,
pdbx_auth_comp_id_2 TEXT ,
pdbx_auth_ins_code TEXT ,
pdbx_auth_ins_code_2 TEXT ,
pdbx_auth_seq_id_2 TEXT ,
pdbx_label_asym_id_2 TEXT ,
pdbx_label_comp_id_2 TEXT ,
pdbx_label_seq_id_2 INTEGER ,
pdbx_omega_angle TEXT ,
-- ATTRIBUTE
pdbx_id TEXT NOT NULL
);
--
-- (quoted from struct_ncs_dom_limType)
-- 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-. A PRO 1 A GLY 29 B PRO 31 B GLY 59 C PRO 61 B GLY 89 D PRO 91 D GLY 119 E PRO 121 E GLY 149 F PRO 151 F GLY 179
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE struct_ncs_dom_lim (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
beg_auth_asym_id TEXT ,
beg_auth_comp_id TEXT ,
beg_auth_seq_id TEXT ,
beg_label_alt_id TEXT ,
beg_label_asym_id TEXT ,
beg_label_comp_id TEXT ,
beg_label_seq_id INTEGER ,
end_auth_asym_id TEXT ,
end_auth_comp_id TEXT ,
end_auth_seq_id TEXT ,
end_label_alt_id TEXT ,
end_label_asym_id TEXT ,
end_label_comp_id TEXT ,
end_label_seq_id INTEGER ,
pdbx_refine_code DECIMAL ,
selection_details TEXT ,
-- ATTRIBUTE
dom_id TEXT NOT NULL ,
-- ATTRIBUTE
pdbx_component_id INTEGER NOT NULL ,
-- ATTRIBUTE
pdbx_ens_id TEXT NOT NULL
);
--
-- (quoted from struct_ncs_ens_genType)
-- 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-.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE struct_ncs_ens_gen (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- ATTRIBUTE
dom_id_1 TEXT NOT NULL ,
-- ATTRIBUTE
dom_id_2 TEXT NOT NULL ,
-- ATTRIBUTE
ens_id TEXT NOT NULL ,
-- ATTRIBUTE
oper_id INTEGER NOT NULL
);
--
-- (quoted from struct_ref_seq_difType)
-- 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. algn2 GLU A point mutation was introduced in the CAP at position 181 substituting PHE for GLU. PHE 181
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE struct_ref_seq_dif (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
align_id TEXT ,
db_mon_id TEXT ,
details TEXT ,
mon_id TEXT ,
pdbx_auth_seq_num TEXT ,
pdbx_pdb_id_code TEXT ,
pdbx_pdb_ins_code TEXT ,
pdbx_pdb_strand_id TEXT ,
pdbx_seq_db_accession_code TEXT ,
pdbx_seq_db_name TEXT ,
pdbx_seq_db_seq_num TEXT ,
seq_num INTEGER ,
-- ATTRIBUTE
pdbx_ordinal INTEGER NOT NULL
);
--
-- (quoted from struct_sheet_hbondType)
-- 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. N 11 O 19 O 30 N 40 N 31 O 39 O 50 N 60 N 51 O 59 O 70 N 80 N 71 O 89 O 90 N 100 N 91 O 99 O 110 N 120 N 111 O 119 O 130 N 140 N 131 O 139 O 150 N 160 N 151 O 159 O 10 N 180 Example 2 - five stranded mixed-sense sheet with one two-piece strand. N 20 O 18 O 119 N 111 N 110 N 118 O 33 O 41 N 38 O 40 O 52 N 50 N 30 O 36 O 96 N 90 N 51 O 51 O 80 N 80 N 91 O 97 O 76 N 70
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE struct_sheet_hbond (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"pdbx_range_1_beg_PDB_ins_code" TEXT ,
pdbx_range_1_beg_auth_asym_id TEXT ,
pdbx_range_1_beg_auth_comp_id TEXT ,
pdbx_range_1_beg_label_asym_id TEXT ,
pdbx_range_1_beg_label_comp_id TEXT ,
"pdbx_range_1_end_PDB_ins_code" TEXT ,
pdbx_range_1_end_auth_asym_id TEXT ,
pdbx_range_1_end_auth_comp_id TEXT ,
pdbx_range_1_end_label_asym_id TEXT ,
pdbx_range_1_end_label_comp_id TEXT ,
"pdbx_range_2_beg_PDB_ins_code" TEXT ,
pdbx_range_2_beg_label_asym_id TEXT ,
pdbx_range_2_beg_label_comp_id TEXT ,
pdbx_range_2_end_label_asym_id TEXT ,
pdbx_range_2_end_label_comp_id TEXT ,
pdbx_range_2_end_label_ins_code TEXT ,
range_1_beg_auth_atom_id TEXT ,
range_1_beg_auth_seq_id TEXT ,
range_1_beg_label_atom_id TEXT ,
range_1_beg_label_seq_id INTEGER ,
range_1_end_auth_atom_id TEXT ,
range_1_end_auth_seq_id TEXT ,
range_1_end_label_atom_id TEXT ,
range_1_end_label_seq_id INTEGER ,
range_2_beg_auth_atom_id TEXT ,
range_2_beg_auth_seq_id TEXT ,
range_2_beg_label_atom_id TEXT ,
range_2_beg_label_seq_id INTEGER ,
range_2_end_auth_atom_id TEXT ,
range_2_end_auth_seq_id TEXT ,
range_2_end_label_atom_id TEXT ,
range_2_end_label_seq_id INTEGER ,
-- ATTRIBUTE
range_id_1 TEXT NOT NULL ,
-- ATTRIBUTE
range_id_2 TEXT NOT NULL ,
-- ATTRIBUTE
sheet_id TEXT NOT NULL
);
--
-- (quoted from struct_sheet_orderType)
-- 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. +1 parallel +1 parallel +1 parallel +1 parallel +1 parallel +1 parallel +1 parallel +1 parallel Example 2 - five stranded mixed-sense sheet with one two-piece strand. +1 anti-parallel +1 parallel +1 anti-parallel +1 anti-parallel +1 anti-parallel +1 anti-parallel
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_struct_sheet_order_sense CASCADE;
CREATE TYPE ENUM_struct_sheet_order_sense AS ENUM ( 'parallel', 'anti-parallel' );
CREATE TABLE struct_sheet_order (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"offset" INTEGER ,
sense ENUM_struct_sheet_order_sense ,
-- ATTRIBUTE
range_id_1 TEXT NOT NULL ,
-- ATTRIBUTE
range_id_2 TEXT NOT NULL ,
-- ATTRIBUTE
sheet_id TEXT NOT NULL
);
--
-- (quoted from struct_sheet_rangeType)
-- 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. A ala 20 A ala 30 1_555 A ala 40 A ala 50 1_555 A ala 60 A ala 70 1_555 A ala 80 A ala 90 1_555 A ala 100 A ala 110 1_555 A ala 120 A ala 130 1_555 A ala 140 A ala 150 1_555 A ala 160 A ala 170 1_555 Example 2 - five stranded mixed-sense sheet with one two-piece strand. A ala 10 A ala 18 1_555 A ala 110 A ala 119 1_555 A ala 30 A ala 41 1_555 A ala 50 A ala 52 1_555 A ala 90 A ala 97 1_555 A ala 70 A ala 80 1_555
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE struct_sheet_range (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
beg_auth_asym_id TEXT ,
beg_auth_comp_id TEXT ,
beg_auth_seq_id TEXT ,
beg_label_asym_id TEXT ,
beg_label_comp_id TEXT ,
beg_label_seq_id INTEGER ,
end_auth_asym_id TEXT ,
end_auth_comp_id TEXT ,
end_auth_seq_id TEXT ,
end_label_asym_id TEXT ,
end_label_comp_id TEXT ,
end_label_seq_id INTEGER ,
"pdbx_beg_PDB_ins_code" TEXT ,
"pdbx_end_PDB_ins_code" TEXT ,
symmetry TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL ,
-- ATTRIBUTE
sheet_id TEXT NOT NULL
);
--
-- (quoted from struct_sheet_topologyType)
-- 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. +1 parallel +1 parallel +1 parallel +1 parallel +1 parallel +1 parallel +1 parallel +1 parallel Example 2 - five stranded mixed-sense sheet with one two-piece strand. +2 anti-parallel +1 anti-parallel +1 anti-parallel -1 anti-parallel -2 anti-parallel
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_struct_sheet_topology_sense CASCADE;
CREATE TYPE ENUM_struct_sheet_topology_sense AS ENUM ( 'parallel', 'anti-parallel' );
CREATE TABLE struct_sheet_topology (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"offset" INTEGER ,
sense ENUM_struct_sheet_topology_sense ,
-- ATTRIBUTE
range_id_1 TEXT NOT NULL ,
-- ATTRIBUTE
range_id_2 TEXT NOT NULL ,
-- ATTRIBUTE
sheet_id TEXT NOT NULL
);
--
-- (quoted from struct_site_genType)
-- 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. A VAL 32 1_555 A ILE 47 1_555 A VAL 82 1_555 A ILE 84 1_555 B VAL 232 1_555 B ILE 247 1_555 B VAL 282 1_555 B ILE 284 1_555
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE struct_site_gen (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
auth_asym_id TEXT ,
auth_atom_id TEXT ,
auth_comp_id TEXT ,
auth_seq_id TEXT ,
details TEXT ,
label_alt_id TEXT ,
label_asym_id TEXT ,
label_atom_id TEXT ,
label_comp_id TEXT ,
label_seq_id INTEGER ,
pdbx_auth_ins_code TEXT ,
pdbx_num_res INTEGER ,
symmetry TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL ,
-- ATTRIBUTE
site_id TEXT NOT NULL
);
--
-- (quoted from struct_site_keywordsType)
-- 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.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE struct_site_keywords (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- ATTRIBUTE
site_id TEXT NOT NULL ,
-- ATTRIBUTE
text TEXT NOT NULL
);
--
-- (quoted from struct_site_viewType)
-- 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]. This view highlights the site of ATAT-Netropsin interaction. 0.132 0.922 -0.363 0.131 -0.380 -0.916 -0.982 0.073 -0.172
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE struct_site_view (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
details TEXT ,
rot_matrix11 DECIMAL ,
rot_matrix12 DECIMAL ,
rot_matrix13 DECIMAL ,
rot_matrix21 DECIMAL ,
rot_matrix22 DECIMAL ,
rot_matrix23 DECIMAL ,
rot_matrix31 DECIMAL ,
rot_matrix32 DECIMAL ,
rot_matrix33 DECIMAL ,
site_id TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from symmetryType)
-- 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. 18 orthorhombic P 21 21 2
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
DROP TYPE IF EXISTS ENUM_symmetry_cell_setting CASCADE;
CREATE TYPE ENUM_symmetry_cell_setting AS ENUM ( 'triclinic', 'monoclinic', 'orthorhombic', 'tetragonal', 'rhombohedral', 'trigonal', 'hexagonal', 'cubic' );
CREATE TABLE symmetry (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
"Int_Tables_number" INTEGER ,
cell_setting ENUM_symmetry_cell_setting ,
"pdbx_full_space_group_name_H-M" TEXT ,
"space_group_name_H-M" TEXT ,
"space_group_name_Hall" TEXT ,
-- ATTRIBUTE
entry_id TEXT NOT NULL
);
--
-- (quoted from symmetry_equivType)
-- 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. +x,+y,+z -x,-y,z 1/2+x,1/2-y,-z 1/2-x,1/2+y,-z
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE symmetry_equiv (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
pos_as_xyz TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
--
-- (quoted from valence_paramType)
-- 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. 0.37 1.679 a 0.37 1.649 j 0.37 1.64 2-coordinate N m 0.37 1.76 3-coordinate N m Brown & Altermatt (1985), Acta Cryst. B41, 244-247 Liu & Thorp (1993), Inorg. Chem. 32, 4102-4205 See, Krause & Strub (1998), Inorg. Chem. 37, 5369-5375
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE valence_param (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
-- omit an attribute having a fixed value: @units="angstroms"
"B" DECIMAL ,
-- omit an attribute having a fixed value: @units="angstroms"
"Ro" DECIMAL ,
details TEXT ,
id TEXT ,
ref_id TEXT ,
-- ATTRIBUTE
atom_1 TEXT NOT NULL ,
-- ATTRIBUTE
atom_1_valence INTEGER NOT NULL ,
-- ATTRIBUTE
atom_2 TEXT NOT NULL ,
-- ATTRIBUTE
atom_2_valence INTEGER NOT NULL
);
--
-- (quoted from valence_refType)
-- Data items in the VALENCE_REF category list the references from which the bond-valence parameters have been taken.
-- xmlns: http://pdbml.pdb.org/schema/pdbx-v50.xsd (PDBx), schema location: pdbx-v50.xsd
-- type: admin child, content: true, list: false, bridge: false, virtual: false
--
CREATE TABLE valence_ref (
-- DOCUMENT KEY is pointer to data source (aka. Entry ID)
document_id TEXT ,
reference TEXT ,
-- ATTRIBUTE
id TEXT NOT NULL
);
-- (derived from xsd:key[@name='array_dataKey_0'])
--ALTER TABLE array_data ADD CONSTRAINT UNQ_array_data UNIQUE ( document_id, array_id, binary_id );
-- (derived from xsd:key[@name='array_intensitiesKey_0'])
--ALTER TABLE array_intensities ADD CONSTRAINT UNQ_array_intensities UNIQUE ( document_id, array_id, binary_id );
-- (derived from xsd:key[@name='array_structureKey_0'])
--ALTER TABLE array_structure ADD CONSTRAINT UNQ_array_structure UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='array_structure_listKey_0'])
--ALTER TABLE array_structure_list ADD CONSTRAINT UNQ_array_structure_list UNIQUE ( document_id, array_id, index );
-- (derived from xsd:key[@name='array_structure_list_axisKey_0'])
--ALTER TABLE array_structure_list_axis ADD CONSTRAINT UNQ_array_structure_list_axis UNIQUE ( document_id, axis_id, axis_set_id );
-- (derived from xsd:key[@name='array_structure_list_sectionKey_0'])
--ALTER TABLE array_structure_list_section ADD CONSTRAINT UNQ_array_structure_list_section UNIQUE ( document_id, array_id, id, index );
-- (derived from xsd:key[@name='atom_siteKey_0'])
--ALTER TABLE atom_site ADD CONSTRAINT UNQ_atom_site UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='atom_site_anisotropKey_0'])
--ALTER TABLE atom_site_anisotrop ADD CONSTRAINT UNQ_atom_site_anisotrop UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='atom_sitesKey_0'])
--ALTER TABLE atom_sites ADD CONSTRAINT UNQ_atom_sites UNIQUE ( document_id, entry_id );
-- (derived from xsd:key[@name='atom_sites_altKey_0'])
--ALTER TABLE atom_sites_alt ADD CONSTRAINT UNQ_atom_sites_alt UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='atom_sites_alt_ensKey_0'])
--ALTER TABLE atom_sites_alt_ens ADD CONSTRAINT UNQ_atom_sites_alt_ens UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='atom_sites_alt_genKey_0'])
--ALTER TABLE atom_sites_alt_gen ADD CONSTRAINT UNQ_atom_sites_alt_gen UNIQUE ( document_id, alt_id, ens_id );
-- (derived from xsd:key[@name='atom_sites_footnoteKey_0'])
--ALTER TABLE atom_sites_footnote ADD CONSTRAINT UNQ_atom_sites_footnote UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='atom_typeKey_0'])
--ALTER TABLE atom_type ADD CONSTRAINT UNQ_atom_type UNIQUE ( document_id, symbol );
-- (derived from xsd:key[@name='auditKey_0'])
--ALTER TABLE audit ADD CONSTRAINT UNQ_audit UNIQUE ( document_id, revision_id );
-- (derived from xsd:key[@name='audit_authorKey_0'])
--ALTER TABLE audit_author ADD CONSTRAINT UNQ_audit_author UNIQUE ( document_id, pdbx_ordinal );
-- (derived from xsd:key[@name='audit_conformKey_0'])
--ALTER TABLE audit_conform ADD CONSTRAINT UNQ_audit_conform UNIQUE ( document_id, dict_name, dict_version );
-- (derived from xsd:key[@name='audit_contact_authorKey_0'])
--ALTER TABLE audit_contact_author ADD CONSTRAINT UNQ_audit_contact_author UNIQUE ( document_id, name );
-- (derived from xsd:key[@name='audit_linkKey_0'])
--ALTER TABLE audit_link ADD CONSTRAINT UNQ_audit_link UNIQUE ( document_id, block_code, block_description );
-- (derived from xsd:key[@name='cellKey_0'])
--ALTER TABLE cell ADD CONSTRAINT UNQ_cell UNIQUE ( document_id, entry_id );
-- (derived from xsd:key[@name='cell_measurementKey_0'])
--ALTER TABLE cell_measurement ADD CONSTRAINT UNQ_cell_measurement UNIQUE ( document_id, entry_id );
-- (derived from xsd:key[@name='cell_measurement_reflnKey_0'])
--ALTER TABLE cell_measurement_refln ADD CONSTRAINT UNQ_cell_measurement_refln UNIQUE ( document_id, index_h, index_k, index_l );
-- (derived from xsd:key[@name='chem_compKey_0'])
--ALTER TABLE chem_comp ADD CONSTRAINT UNQ_chem_comp UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='chem_comp_angleKey_0'])
--ALTER TABLE chem_comp_angle ADD CONSTRAINT UNQ_chem_comp_angle UNIQUE ( document_id, atom_id_1, atom_id_2, atom_id_3, comp_id );
-- (derived from xsd:key[@name='chem_comp_atomKey_0'])
--ALTER TABLE chem_comp_atom ADD CONSTRAINT UNQ_chem_comp_atom UNIQUE ( document_id, atom_id, comp_id );
-- (derived from xsd:key[@name='chem_comp_bondKey_0'])
--ALTER TABLE chem_comp_bond ADD CONSTRAINT UNQ_chem_comp_bond UNIQUE ( document_id, atom_id_1, atom_id_2, comp_id );
-- (derived from xsd:key[@name='chem_comp_chirKey_0'])
--ALTER TABLE chem_comp_chir ADD CONSTRAINT UNQ_chem_comp_chir UNIQUE ( document_id, comp_id, id );
-- (derived from xsd:key[@name='chem_comp_chir_atomKey_0'])
--ALTER TABLE chem_comp_chir_atom ADD CONSTRAINT UNQ_chem_comp_chir_atom UNIQUE ( document_id, atom_id, chir_id, comp_id );
-- (derived from xsd:key[@name='chem_comp_linkKey_0'])
--ALTER TABLE chem_comp_link ADD CONSTRAINT UNQ_chem_comp_link UNIQUE ( document_id, link_id );
-- (derived from xsd:key[@name='chem_comp_planeKey_0'])
--ALTER TABLE chem_comp_plane ADD CONSTRAINT UNQ_chem_comp_plane UNIQUE ( document_id, comp_id, id );
-- (derived from xsd:key[@name='chem_comp_plane_atomKey_0'])
--ALTER TABLE chem_comp_plane_atom ADD CONSTRAINT UNQ_chem_comp_plane_atom UNIQUE ( document_id, atom_id, comp_id, plane_id );
-- (derived from xsd:key[@name='chem_comp_torKey_0'])
--ALTER TABLE chem_comp_tor ADD CONSTRAINT UNQ_chem_comp_tor UNIQUE ( document_id, comp_id, id );
-- (derived from xsd:key[@name='chem_comp_tor_valueKey_0'])
--ALTER TABLE chem_comp_tor_value ADD CONSTRAINT UNQ_chem_comp_tor_value UNIQUE ( document_id, comp_id, tor_id );
-- (derived from xsd:key[@name='chem_linkKey_0'])
--ALTER TABLE chem_link ADD CONSTRAINT UNQ_chem_link UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='chem_link_angleKey_0'])
--ALTER TABLE chem_link_angle ADD CONSTRAINT UNQ_chem_link_angle UNIQUE ( document_id, atom_id_1, atom_id_2, atom_id_3, link_id );
-- (derived from xsd:key[@name='chem_link_bondKey_0'])
--ALTER TABLE chem_link_bond ADD CONSTRAINT UNQ_chem_link_bond UNIQUE ( document_id, atom_id_1, atom_id_2, link_id );
-- (derived from xsd:key[@name='chem_link_chirKey_0'])
--ALTER TABLE chem_link_chir ADD CONSTRAINT UNQ_chem_link_chir UNIQUE ( document_id, id, link_id );
-- (derived from xsd:key[@name='chem_link_chir_atomKey_0'])
--ALTER TABLE chem_link_chir_atom ADD CONSTRAINT UNQ_chem_link_chir_atom UNIQUE ( document_id, atom_id, chir_id );
-- (derived from xsd:key[@name='chem_link_planeKey_0'])
--ALTER TABLE chem_link_plane ADD CONSTRAINT UNQ_chem_link_plane UNIQUE ( document_id, id, link_id );
-- (derived from xsd:key[@name='chem_link_plane_atomKey_0'])
--ALTER TABLE chem_link_plane_atom ADD CONSTRAINT UNQ_chem_link_plane_atom UNIQUE ( document_id, atom_id, plane_id );
-- (derived from xsd:key[@name='chem_link_torKey_0'])
--ALTER TABLE chem_link_tor ADD CONSTRAINT UNQ_chem_link_tor UNIQUE ( document_id, id, link_id );
-- (derived from xsd:key[@name='chem_link_tor_valueKey_0'])
--ALTER TABLE chem_link_tor_value ADD CONSTRAINT UNQ_chem_link_tor_value UNIQUE ( document_id, tor_id );
-- (derived from xsd:key[@name='chemicalKey_0'])
--ALTER TABLE chemical ADD CONSTRAINT UNQ_chemical UNIQUE ( document_id, entry_id );
-- (derived from xsd:key[@name='chemical_conn_atomKey_0'])
--ALTER TABLE chemical_conn_atom ADD CONSTRAINT UNQ_chemical_conn_atom UNIQUE ( document_id, number );
-- (derived from xsd:key[@name='chemical_conn_bondKey_0'])
--ALTER TABLE chemical_conn_bond ADD CONSTRAINT UNQ_chemical_conn_bond UNIQUE ( document_id, atom_1, atom_2 );
-- (derived from xsd:key[@name='chemical_formulaKey_0'])
--ALTER TABLE chemical_formula ADD CONSTRAINT UNQ_chemical_formula UNIQUE ( document_id, entry_id );
-- (derived from xsd:key[@name='citationKey_0'])
--ALTER TABLE citation ADD CONSTRAINT UNQ_citation UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='citation_authorKey_0'])
--ALTER TABLE citation_author ADD CONSTRAINT UNQ_citation_author UNIQUE ( document_id, citation_id, name, ordinal );
-- (derived from xsd:key[@name='citation_editorKey_0'])
--ALTER TABLE citation_editor ADD CONSTRAINT UNQ_citation_editor UNIQUE ( document_id, citation_id, name );
-- (derived from xsd:key[@name='computingKey_0'])
--ALTER TABLE computing ADD CONSTRAINT UNQ_computing UNIQUE ( document_id, entry_id );
-- (derived from xsd:key[@name='databaseKey_0'])
--ALTER TABLE database ADD CONSTRAINT UNQ_database UNIQUE ( document_id, entry_id );
-- (derived from xsd:key[@name='database_2Key_0'])
--ALTER TABLE database_2 ADD CONSTRAINT UNQ_database_2 UNIQUE ( document_id, database_code, database_id );
-- (derived from xsd:key[@name='database_PDB_caveatKey_0'])
--ALTER TABLE "database_PDB_caveat" ADD CONSTRAINT UNQ_database_PDB_caveat UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='database_PDB_matrixKey_0'])
--ALTER TABLE "database_PDB_matrix" ADD CONSTRAINT UNQ_database_PDB_matrix UNIQUE ( document_id, entry_id );
-- (derived from xsd:key[@name='database_PDB_remarkKey_0'])
--ALTER TABLE "database_PDB_remark" ADD CONSTRAINT UNQ_database_PDB_remark UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='database_PDB_revKey_0'])
--ALTER TABLE "database_PDB_rev" ADD CONSTRAINT UNQ_database_PDB_rev UNIQUE ( document_id, num );
-- (derived from xsd:key[@name='database_PDB_rev_recordKey_0'])
--ALTER TABLE "database_PDB_rev_record" ADD CONSTRAINT UNQ_database_PDB_rev_record UNIQUE ( document_id, rev_num, type );
-- (derived from xsd:key[@name='database_PDB_tvectKey_0'])
--ALTER TABLE "database_PDB_tvect" ADD CONSTRAINT UNQ_database_PDB_tvect UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='diffrnKey_0'])
--ALTER TABLE diffrn ADD CONSTRAINT UNQ_diffrn UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='diffrn_attenuatorKey_0'])
--ALTER TABLE diffrn_attenuator ADD CONSTRAINT UNQ_diffrn_attenuator UNIQUE ( document_id, code );
-- (derived from xsd:key[@name='diffrn_data_frameKey_0'])
--ALTER TABLE diffrn_data_frame ADD CONSTRAINT UNQ_diffrn_data_frame UNIQUE ( document_id, detector_element_id, id );
-- (derived from xsd:key[@name='diffrn_detectorKey_0'])
--ALTER TABLE diffrn_detector ADD CONSTRAINT UNQ_diffrn_detector UNIQUE ( document_id, diffrn_id );
-- (derived from xsd:key[@name='diffrn_detector_axisKey_0'])
--ALTER TABLE diffrn_detector_axis ADD CONSTRAINT UNQ_diffrn_detector_axis UNIQUE ( document_id, axis_id, detector_id );
-- (derived from xsd:key[@name='diffrn_detector_elementKey_0'])
--ALTER TABLE diffrn_detector_element ADD CONSTRAINT UNQ_diffrn_detector_element UNIQUE ( document_id, detector_id, id );
-- (derived from xsd:key[@name='diffrn_measurementKey_0'])
--ALTER TABLE diffrn_measurement ADD CONSTRAINT UNQ_diffrn_measurement UNIQUE ( document_id, diffrn_id );
-- (derived from xsd:key[@name='diffrn_orient_matrixKey_0'])
--ALTER TABLE diffrn_orient_matrix ADD CONSTRAINT UNQ_diffrn_orient_matrix UNIQUE ( document_id, diffrn_id );
-- (derived from xsd:key[@name='diffrn_orient_reflnKey_0'])
--ALTER TABLE diffrn_orient_refln ADD CONSTRAINT UNQ_diffrn_orient_refln UNIQUE ( document_id, diffrn_id, index_h, index_k, index_l );
-- (derived from xsd:key[@name='diffrn_radiationKey_0'])
--ALTER TABLE diffrn_radiation ADD CONSTRAINT UNQ_diffrn_radiation UNIQUE ( document_id, diffrn_id );
-- (derived from xsd:key[@name='diffrn_radiation_wavelengthKey_0'])
--ALTER TABLE diffrn_radiation_wavelength ADD CONSTRAINT UNQ_diffrn_radiation_wavelength UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='diffrn_reflnKey_0'])
--ALTER TABLE diffrn_refln ADD CONSTRAINT UNQ_diffrn_refln UNIQUE ( document_id, diffrn_id, id );
-- (derived from xsd:key[@name='diffrn_reflnsKey_0'])
--ALTER TABLE diffrn_reflns ADD CONSTRAINT UNQ_diffrn_reflns UNIQUE ( document_id, diffrn_id );
-- (derived from xsd:key[@name='diffrn_reflns_classKey_0'])
--ALTER TABLE diffrn_reflns_class ADD CONSTRAINT UNQ_diffrn_reflns_class UNIQUE ( document_id, code );
-- (derived from xsd:key[@name='diffrn_scale_groupKey_0'])
--ALTER TABLE diffrn_scale_group ADD CONSTRAINT UNQ_diffrn_scale_group UNIQUE ( document_id, code );
-- (derived from xsd:key[@name='diffrn_scanKey_0'])
--ALTER TABLE diffrn_scan ADD CONSTRAINT UNQ_diffrn_scan UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='diffrn_scan_axisKey_0'])
--ALTER TABLE diffrn_scan_axis ADD CONSTRAINT UNQ_diffrn_scan_axis UNIQUE ( document_id, axis_id, scan_id );
-- (derived from xsd:key[@name='diffrn_scan_collectionKey_0'])
--ALTER TABLE diffrn_scan_collection ADD CONSTRAINT UNQ_diffrn_scan_collection UNIQUE ( document_id, scan_id );
-- (derived from xsd:key[@name='diffrn_scan_frameKey_0'])
--ALTER TABLE diffrn_scan_frame ADD CONSTRAINT UNQ_diffrn_scan_frame UNIQUE ( document_id, frame_id, scan_id );
-- (derived from xsd:key[@name='diffrn_scan_frame_axisKey_0'])
--ALTER TABLE diffrn_scan_frame_axis ADD CONSTRAINT UNQ_diffrn_scan_frame_axis UNIQUE ( document_id, axis_id, frame_id );
-- (derived from xsd:key[@name='diffrn_sourceKey_0'])
--ALTER TABLE diffrn_source ADD CONSTRAINT UNQ_diffrn_source UNIQUE ( document_id, diffrn_id );
-- (derived from xsd:key[@name='diffrn_standard_reflnKey_0'])
--ALTER TABLE diffrn_standard_refln ADD CONSTRAINT UNQ_diffrn_standard_refln UNIQUE ( document_id, code, diffrn_id );
-- (derived from xsd:key[@name='diffrn_standardsKey_0'])
--ALTER TABLE diffrn_standards ADD CONSTRAINT UNQ_diffrn_standards UNIQUE ( document_id, diffrn_id );
-- (derived from xsd:key[@name='em_2d_crystal_entityKey_0'])
--ALTER TABLE em_2d_crystal_entity ADD CONSTRAINT UNQ_em_2d_crystal_entity UNIQUE ( document_id, id, image_processing_id );
-- (derived from xsd:key[@name='em_2d_projection_selectionKey_0'])
--ALTER TABLE em_2d_projection_selection ADD CONSTRAINT UNQ_em_2d_projection_selection UNIQUE ( document_id, entry_id );
-- (derived from xsd:key[@name='em_3d_crystal_entityKey_0'])
--ALTER TABLE em_3d_crystal_entity ADD CONSTRAINT UNQ_em_3d_crystal_entity UNIQUE ( document_id, id, image_processing_id );
-- (derived from xsd:key[@name='em_3d_fittingKey_0'])
--ALTER TABLE em_3d_fitting ADD CONSTRAINT UNQ_em_3d_fitting UNIQUE ( document_id, entry_id, id );
-- (derived from xsd:key[@name='em_3d_fitting_listKey_0'])
--ALTER TABLE em_3d_fitting_list ADD CONSTRAINT UNQ_em_3d_fitting_list UNIQUE ( document_id, _3d_fitting_id, id );
-- (derived from xsd:key[@name='em_3d_reconstructionKey_0'])
--ALTER TABLE em_3d_reconstruction ADD CONSTRAINT UNQ_em_3d_reconstruction UNIQUE ( document_id, id, image_processing_id );
-- (derived from xsd:key[@name='em_adminKey_0'])
--ALTER TABLE em_admin ADD CONSTRAINT UNQ_em_admin UNIQUE ( document_id, entry_id );
-- (derived from xsd:key[@name='em_assemblyKey_0'])
--ALTER TABLE em_assembly ADD CONSTRAINT UNQ_em_assembly UNIQUE ( document_id, entry_id, id );
-- (derived from xsd:key[@name='em_author_listKey_0'])
--ALTER TABLE em_author_list ADD CONSTRAINT UNQ_em_author_list UNIQUE ( document_id, ordinal );
-- (derived from xsd:key[@name='em_bufferKey_0'])
--ALTER TABLE em_buffer ADD CONSTRAINT UNQ_em_buffer UNIQUE ( document_id, id, specimen_id );
-- (derived from xsd:key[@name='em_buffer_componentKey_0'])
--ALTER TABLE em_buffer_component ADD CONSTRAINT UNQ_em_buffer_component UNIQUE ( document_id, buffer_id, id );
-- (derived from xsd:key[@name='em_crystal_formationKey_0'])
--ALTER TABLE em_crystal_formation ADD CONSTRAINT UNQ_em_crystal_formation UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='em_ctf_correctionKey_0'])
--ALTER TABLE em_ctf_correction ADD CONSTRAINT UNQ_em_ctf_correction UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='em_db_referenceKey_0'])
--ALTER TABLE em_db_reference ADD CONSTRAINT UNQ_em_db_reference UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='em_db_reference_auxiliaryKey_0'])
--ALTER TABLE em_db_reference_auxiliary ADD CONSTRAINT UNQ_em_db_reference_auxiliary UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='em_depositor_infoKey_0'])
--ALTER TABLE em_depositor_info ADD CONSTRAINT UNQ_em_depositor_info UNIQUE ( document_id, entry_id );
-- (derived from xsd:key[@name='em_depuiKey_0'])
--ALTER TABLE em_depui ADD CONSTRAINT UNQ_em_depui UNIQUE ( document_id, entry_id );
-- (derived from xsd:key[@name='em_detectorKey_0'])
--ALTER TABLE em_detector ADD CONSTRAINT UNQ_em_detector UNIQUE ( document_id, entry_id, id );
-- (derived from xsd:key[@name='em_diffractionKey_0'])
--ALTER TABLE em_diffraction ADD CONSTRAINT UNQ_em_diffraction UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='em_diffraction_shellKey_0'])
--ALTER TABLE em_diffraction_shell ADD CONSTRAINT UNQ_em_diffraction_shell UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='em_diffraction_statsKey_0'])
--ALTER TABLE em_diffraction_stats ADD CONSTRAINT UNQ_em_diffraction_stats UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='em_embeddingKey_0'])
--ALTER TABLE em_embedding ADD CONSTRAINT UNQ_em_embedding UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='em_entity_assemblyKey_0'])
--ALTER TABLE em_entity_assembly ADD CONSTRAINT UNQ_em_entity_assembly UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='em_entity_assembly_molwtKey_0'])
--ALTER TABLE em_entity_assembly_molwt ADD CONSTRAINT UNQ_em_entity_assembly_molwt UNIQUE ( document_id, entity_assembly_id, id );
-- (derived from xsd:key[@name='em_entity_assembly_naturalsourceKey_0'])
--ALTER TABLE em_entity_assembly_naturalsource ADD CONSTRAINT UNQ_em_entity_assembly_naturalsource UNIQUE ( document_id, entity_assembly_id, id );
-- (derived from xsd:key[@name='em_entity_assembly_recombinantKey_0'])
--ALTER TABLE em_entity_assembly_recombinant ADD CONSTRAINT UNQ_em_entity_assembly_recombinant UNIQUE ( document_id, entity_assembly_id, id );
-- (derived from xsd:key[@name='em_entity_assembly_syntheticKey_0'])
--ALTER TABLE em_entity_assembly_synthetic ADD CONSTRAINT UNQ_em_entity_assembly_synthetic UNIQUE ( document_id, entity_assembly_id, id );
-- (derived from xsd:key[@name='em_euler_angle_assignmentKey_0'])
--ALTER TABLE em_euler_angle_assignment ADD CONSTRAINT UNQ_em_euler_angle_assignment UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='em_experimentKey_0'])
--ALTER TABLE em_experiment ADD CONSTRAINT UNQ_em_experiment UNIQUE ( document_id, entry_id );
-- (derived from xsd:key[@name='em_fiducial_markersKey_0'])
--ALTER TABLE em_fiducial_markers ADD CONSTRAINT UNQ_em_fiducial_markers UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='em_figure_depositor_infoKey_0'])
--ALTER TABLE em_figure_depositor_info ADD CONSTRAINT UNQ_em_figure_depositor_info UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='em_final_classificationKey_0'])
--ALTER TABLE em_final_classification ADD CONSTRAINT UNQ_em_final_classification UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='em_focused_ion_beamKey_0'])
--ALTER TABLE em_focused_ion_beam ADD CONSTRAINT UNQ_em_focused_ion_beam UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='em_fsc_curveKey_0'])
--ALTER TABLE em_fsc_curve ADD CONSTRAINT UNQ_em_fsc_curve UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='em_grid_pretreatmentKey_0'])
--ALTER TABLE em_grid_pretreatment ADD CONSTRAINT UNQ_em_grid_pretreatment UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='em_helical_entityKey_0'])
--ALTER TABLE em_helical_entity ADD CONSTRAINT UNQ_em_helical_entity UNIQUE ( document_id, id, image_processing_id );
-- (derived from xsd:key[@name='em_high_pressure_freezingKey_0'])
--ALTER TABLE em_high_pressure_freezing ADD CONSTRAINT UNQ_em_high_pressure_freezing UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='em_image_processingKey_0'])
--ALTER TABLE em_image_processing ADD CONSTRAINT UNQ_em_image_processing UNIQUE ( document_id, id, image_recording_id );
-- (derived from xsd:key[@name='em_image_recordingKey_0'])
--ALTER TABLE em_image_recording ADD CONSTRAINT UNQ_em_image_recording UNIQUE ( document_id, id, imaging_id );
-- (derived from xsd:key[@name='em_image_scansKey_0'])
--ALTER TABLE em_image_scans ADD CONSTRAINT UNQ_em_image_scans UNIQUE ( document_id, id, image_recording_id );
-- (derived from xsd:key[@name='em_imagingKey_0'])
--ALTER TABLE em_imaging ADD CONSTRAINT UNQ_em_imaging UNIQUE ( document_id, entry_id, id );
-- (derived from xsd:key[@name='em_imaging_opticsKey_0'])
--ALTER TABLE em_imaging_optics ADD CONSTRAINT UNQ_em_imaging_optics UNIQUE ( document_id, id, imaging_id );
-- (derived from xsd:key[@name='em_interpret_figureKey_0'])
--ALTER TABLE em_interpret_figure ADD CONSTRAINT UNQ_em_interpret_figure UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='em_layer_linesKey_0'])
--ALTER TABLE em_layer_lines ADD CONSTRAINT UNQ_em_layer_lines UNIQUE ( document_id, experiment_id, id );
-- (derived from xsd:key[@name='em_layer_lines_depositor_infoKey_0'])
--ALTER TABLE em_layer_lines_depositor_info ADD CONSTRAINT UNQ_em_layer_lines_depositor_info UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='em_mapKey_0'])
--ALTER TABLE em_map ADD CONSTRAINT UNQ_em_map UNIQUE ( document_id, entry_id, id );
-- (derived from xsd:key[@name='em_map_depositor_infoKey_0'])
--ALTER TABLE em_map_depositor_info ADD CONSTRAINT UNQ_em_map_depositor_info UNIQUE ( document_id, entry_id, id );
-- (derived from xsd:key[@name='em_mask_depositor_infoKey_0'])
--ALTER TABLE em_mask_depositor_info ADD CONSTRAINT UNQ_em_mask_depositor_info UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='em_obsoleteKey_0'])
--ALTER TABLE em_obsolete ADD CONSTRAINT UNQ_em_obsolete UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='em_particle_selectionKey_0'])
--ALTER TABLE em_particle_selection ADD CONSTRAINT UNQ_em_particle_selection UNIQUE ( document_id, id, image_processing_id );
-- (derived from xsd:key[@name='em_sample_preparationKey_0'])
--ALTER TABLE em_sample_preparation ADD CONSTRAINT UNQ_em_sample_preparation UNIQUE ( document_id, entry_id, id );
-- (derived from xsd:key[@name='em_sample_supportKey_0'])
--ALTER TABLE em_sample_support ADD CONSTRAINT UNQ_em_sample_support UNIQUE ( document_id, id, specimen_id );
-- (derived from xsd:key[@name='em_shadowingKey_0'])
--ALTER TABLE em_shadowing ADD CONSTRAINT UNQ_em_shadowing UNIQUE ( document_id, id, specimen_id );
-- (derived from xsd:key[@name='em_single_particle_entityKey_0'])
--ALTER TABLE em_single_particle_entity ADD CONSTRAINT UNQ_em_single_particle_entity UNIQUE ( document_id, id, image_processing_id );
-- (derived from xsd:key[@name='em_softwareKey_0'])
--ALTER TABLE em_software ADD CONSTRAINT UNQ_em_software UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='em_specimenKey_0'])
--ALTER TABLE em_specimen ADD CONSTRAINT UNQ_em_specimen UNIQUE ( document_id, experiment_id, id );
-- (derived from xsd:key[@name='em_stainingKey_0'])
--ALTER TABLE em_staining ADD CONSTRAINT UNQ_em_staining UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='em_start_modelKey_0'])
--ALTER TABLE em_start_model ADD CONSTRAINT UNQ_em_start_model UNIQUE ( document_id, id, image_processing_id );
-- (derived from xsd:key[@name='em_structure_factorsKey_0'])
--ALTER TABLE em_structure_factors ADD CONSTRAINT UNQ_em_structure_factors UNIQUE ( document_id, experiment_id, id );
-- (derived from xsd:key[@name='em_structure_factors_depositor_infoKey_0'])
--ALTER TABLE em_structure_factors_depositor_info ADD CONSTRAINT UNQ_em_structure_factors_depositor_info UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='em_supersedeKey_0'])
--ALTER TABLE em_supersede ADD CONSTRAINT UNQ_em_supersede UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='em_support_filmKey_0'])
--ALTER TABLE em_support_film ADD CONSTRAINT UNQ_em_support_film UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='em_tomographyKey_0'])
--ALTER TABLE em_tomography ADD CONSTRAINT UNQ_em_tomography UNIQUE ( document_id, id, imaging_id );
-- (derived from xsd:key[@name='em_tomography_specimenKey_0'])
--ALTER TABLE em_tomography_specimen ADD CONSTRAINT UNQ_em_tomography_specimen UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='em_ultramicrotomyKey_0'])
--ALTER TABLE em_ultramicrotomy ADD CONSTRAINT UNQ_em_ultramicrotomy UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='em_virus_entityKey_0'])
--ALTER TABLE em_virus_entity ADD CONSTRAINT UNQ_em_virus_entity UNIQUE ( document_id, entity_assembly_id, id );
-- (derived from xsd:key[@name='em_virus_natural_hostKey_0'])
--ALTER TABLE em_virus_natural_host ADD CONSTRAINT UNQ_em_virus_natural_host UNIQUE ( document_id, entity_assembly_id, id );
-- (derived from xsd:key[@name='em_virus_shellKey_0'])
--ALTER TABLE em_virus_shell ADD CONSTRAINT UNQ_em_virus_shell UNIQUE ( document_id, entity_assembly_id, id );
-- (derived from xsd:key[@name='em_virus_syntheticKey_0'])
--ALTER TABLE em_virus_synthetic ADD CONSTRAINT UNQ_em_virus_synthetic UNIQUE ( document_id, entity_assembly_id, id );
-- (derived from xsd:key[@name='em_vitrificationKey_0'])
--ALTER TABLE em_vitrification ADD CONSTRAINT UNQ_em_vitrification UNIQUE ( document_id, id, specimen_id );
-- (derived from xsd:key[@name='em_volume_selectionKey_0'])
--ALTER TABLE em_volume_selection ADD CONSTRAINT UNQ_em_volume_selection UNIQUE ( document_id, id, image_processing_id );
-- (derived from xsd:key[@name='entityKey_0'])
--ALTER TABLE entity ADD CONSTRAINT UNQ_entity UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='entity_keywordsKey_0'])
--ALTER TABLE entity_keywords ADD CONSTRAINT UNQ_entity_keywords UNIQUE ( document_id, entity_id );
-- (derived from xsd:key[@name='entity_linkKey_0'])
--ALTER TABLE entity_link ADD CONSTRAINT UNQ_entity_link UNIQUE ( document_id, link_id );
-- (derived from xsd:key[@name='entity_name_comKey_0'])
--ALTER TABLE entity_name_com ADD CONSTRAINT UNQ_entity_name_com UNIQUE ( document_id, entity_id );
-- (derived from xsd:key[@name='entity_name_sysKey_0'])
--ALTER TABLE entity_name_sys ADD CONSTRAINT UNQ_entity_name_sys UNIQUE ( document_id, entity_id );
-- (derived from xsd:key[@name='entity_polyKey_0'])
--ALTER TABLE entity_poly ADD CONSTRAINT UNQ_entity_poly UNIQUE ( document_id, entity_id );
-- (derived from xsd:key[@name='entity_poly_seqKey_0'])
--ALTER TABLE entity_poly_seq ADD CONSTRAINT UNQ_entity_poly_seq UNIQUE ( document_id, entity_id, mon_id, num );
-- (derived from xsd:key[@name='entity_src_genKey_0'])
--ALTER TABLE entity_src_gen ADD CONSTRAINT UNQ_entity_src_gen UNIQUE ( document_id, entity_id, pdbx_src_id );
-- (derived from xsd:key[@name='entity_src_natKey_0'])
--ALTER TABLE entity_src_nat ADD CONSTRAINT UNQ_entity_src_nat UNIQUE ( document_id, entity_id, pdbx_src_id );
-- (derived from xsd:key[@name='entryKey_0'])
--ALTER TABLE entry ADD CONSTRAINT UNQ_entry UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='entry_linkKey_0'])
--ALTER TABLE entry_link ADD CONSTRAINT UNQ_entry_link UNIQUE ( document_id, entry_id, id );
-- (derived from xsd:key[@name='exptlKey_0'])
--ALTER TABLE exptl ADD CONSTRAINT UNQ_exptl UNIQUE ( document_id, entry_id, method );
-- (derived from xsd:key[@name='exptl_crystalKey_0'])
--ALTER TABLE exptl_crystal ADD CONSTRAINT UNQ_exptl_crystal UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='exptl_crystal_faceKey_0'])
--ALTER TABLE exptl_crystal_face ADD CONSTRAINT UNQ_exptl_crystal_face UNIQUE ( document_id, crystal_id, index_h, index_k, index_l );
-- (derived from xsd:key[@name='exptl_crystal_growKey_0'])
--ALTER TABLE exptl_crystal_grow ADD CONSTRAINT UNQ_exptl_crystal_grow UNIQUE ( document_id, crystal_id );
-- (derived from xsd:key[@name='exptl_crystal_grow_compKey_0'])
--ALTER TABLE exptl_crystal_grow_comp ADD CONSTRAINT UNQ_exptl_crystal_grow_comp UNIQUE ( document_id, crystal_id, id );
-- (derived from xsd:key[@name='geomKey_0'])
--ALTER TABLE geom ADD CONSTRAINT UNQ_geom UNIQUE ( document_id, entry_id );
-- (derived from xsd:key[@name='geom_angleKey_0'])
--ALTER TABLE geom_angle ADD CONSTRAINT UNQ_geom_angle UNIQUE ( document_id, atom_site_id_1, atom_site_id_2, atom_site_id_3, site_symmetry_1, site_symmetry_2, site_symmetry_3 );
-- (derived from xsd:key[@name='geom_bondKey_0'])
--ALTER TABLE geom_bond ADD CONSTRAINT UNQ_geom_bond UNIQUE ( document_id, atom_site_id_1, atom_site_id_2, site_symmetry_1, site_symmetry_2 );
-- (derived from xsd:key[@name='geom_contactKey_0'])
--ALTER TABLE geom_contact ADD CONSTRAINT UNQ_geom_contact UNIQUE ( document_id, atom_site_id_1, atom_site_id_2, site_symmetry_1, site_symmetry_2 );
-- (derived from xsd:key[@name='geom_hbondKey_0'])
--ALTER TABLE geom_hbond ADD CONSTRAINT UNQ_geom_hbond UNIQUE ( document_id, "atom_site_id_A", "atom_site_id_D", "atom_site_id_H", "site_symmetry_A", "site_symmetry_D", "site_symmetry_H" );
-- (derived from xsd:key[@name='geom_torsionKey_0'])
--ALTER TABLE geom_torsion ADD CONSTRAINT UNQ_geom_torsion UNIQUE ( document_id, atom_site_id_1, atom_site_id_2, atom_site_id_3, atom_site_id_4, site_symmetry_1, site_symmetry_2, site_symmetry_3, site_symmetry_4 );
-- (derived from xsd:key[@name='journalKey_0'])
--ALTER TABLE journal ADD CONSTRAINT UNQ_journal UNIQUE ( document_id, entry_id );
-- (derived from xsd:key[@name='journal_indexKey_0'])
--ALTER TABLE journal_index ADD CONSTRAINT UNQ_journal_index UNIQUE ( document_id, term, type );
-- (derived from xsd:key[@name='ndb_original_ndb_coordinatesKey_0'])
--ALTER TABLE ndb_original_ndb_coordinates ADD CONSTRAINT UNQ_ndb_original_ndb_coordinates UNIQUE ( document_id, coord_section );
-- (derived from xsd:key[@name='ndb_struct_conf_naKey_0'])
--ALTER TABLE ndb_struct_conf_na ADD CONSTRAINT UNQ_ndb_struct_conf_na UNIQUE ( document_id, entry_id, feature );
-- (derived from xsd:key[@name='ndb_struct_feature_naKey_0'])
--ALTER TABLE ndb_struct_feature_na ADD CONSTRAINT UNQ_ndb_struct_feature_na UNIQUE ( document_id, entry_id, feature );
-- (derived from xsd:key[@name='ndb_struct_na_base_pairKey_0'])
--ALTER TABLE ndb_struct_na_base_pair ADD CONSTRAINT UNQ_ndb_struct_na_base_pair UNIQUE ( document_id, i_label_asym_id, i_label_comp_id, i_label_seq_id, i_symmetry, j_label_asym_id, j_label_comp_id, j_label_seq_id, j_symmetry, model_number );
-- (derived from xsd:key[@name='ndb_struct_na_base_pair_stepKey_0'])
--ALTER TABLE ndb_struct_na_base_pair_step ADD CONSTRAINT UNQ_ndb_struct_na_base_pair_step UNIQUE ( document_id, i_label_asym_id_1, i_label_asym_id_2, i_label_comp_id_1, i_label_comp_id_2, i_label_seq_id_1, i_label_seq_id_2, i_symmetry_1, i_symmetry_2, j_label_asym_id_1, j_label_asym_id_2, j_label_comp_id_1, j_label_comp_id_2, j_label_seq_id_1, j_label_seq_id_2, j_symmetry_1, j_symmetry_2, model_number );
-- (derived from xsd:key[@name='pdbx_SG_projectKey_0'])
--ALTER TABLE "pdbx_SG_project" ADD CONSTRAINT UNQ_pdbx_SG_project UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_atlasKey_0'])
--ALTER TABLE pdbx_atlas ADD CONSTRAINT UNQ_pdbx_atlas UNIQUE ( document_id, entry_id, page_id );
-- (derived from xsd:key[@name='pdbx_atom_site_aniso_tlsKey_0'])
--ALTER TABLE pdbx_atom_site_aniso_tls ADD CONSTRAINT UNQ_pdbx_atom_site_aniso_tls UNIQUE ( document_id, id, tls_group_id );
-- (derived from xsd:key[@name='pdbx_auditKey_0'])
--ALTER TABLE pdbx_audit ADD CONSTRAINT UNQ_pdbx_audit UNIQUE ( document_id, entry_id );
-- (derived from xsd:key[@name='pdbx_audit_authorKey_0'])
--ALTER TABLE pdbx_audit_author ADD CONSTRAINT UNQ_pdbx_audit_author UNIQUE ( document_id, ordinal );
-- (derived from xsd:key[@name='pdbx_audit_conformKey_0'])
--ALTER TABLE pdbx_audit_conform ADD CONSTRAINT UNQ_pdbx_audit_conform UNIQUE ( document_id, dict_name, dict_version );
-- (derived from xsd:key[@name='pdbx_audit_conform_extensionKey_0'])
--ALTER TABLE pdbx_audit_conform_extension ADD CONSTRAINT UNQ_pdbx_audit_conform_extension UNIQUE ( document_id, extension_dict_name, extension_dict_version );
-- (derived from xsd:key[@name='pdbx_audit_revision_categoryKey_0'])
--ALTER TABLE pdbx_audit_revision_category ADD CONSTRAINT UNQ_pdbx_audit_revision_category UNIQUE ( document_id, data_content_type, ordinal, revision_ordinal );
-- (derived from xsd:key[@name='pdbx_audit_revision_detailsKey_0'])
--ALTER TABLE pdbx_audit_revision_details ADD CONSTRAINT UNQ_pdbx_audit_revision_details UNIQUE ( document_id, data_content_type, ordinal, revision_ordinal );
-- (derived from xsd:key[@name='pdbx_audit_revision_groupKey_0'])
--ALTER TABLE pdbx_audit_revision_group ADD CONSTRAINT UNQ_pdbx_audit_revision_group UNIQUE ( document_id, data_content_type, ordinal, revision_ordinal );
-- (derived from xsd:key[@name='pdbx_audit_revision_historyKey_0'])
--ALTER TABLE pdbx_audit_revision_history ADD CONSTRAINT UNQ_pdbx_audit_revision_history UNIQUE ( document_id, data_content_type, ordinal );
-- (derived from xsd:key[@name='pdbx_audit_revision_itemKey_0'])
--ALTER TABLE pdbx_audit_revision_item ADD CONSTRAINT UNQ_pdbx_audit_revision_item UNIQUE ( document_id, data_content_type, ordinal, revision_ordinal );
-- (derived from xsd:key[@name='pdbx_audit_supportKey_0'])
--ALTER TABLE pdbx_audit_support ADD CONSTRAINT UNQ_pdbx_audit_support UNIQUE ( document_id, ordinal );
-- (derived from xsd:key[@name='pdbx_bond_distance_limitsKey_0'])
--ALTER TABLE pdbx_bond_distance_limits ADD CONSTRAINT UNQ_pdbx_bond_distance_limits UNIQUE ( document_id, atom_type_1, atom_type_2 );
-- (derived from xsd:key[@name='pdbx_branch_schemeKey_0'])
--ALTER TABLE pdbx_branch_scheme ADD CONSTRAINT UNQ_pdbx_branch_scheme UNIQUE ( document_id, asym_id, entity_id, mon_id, num );
-- (derived from xsd:key[@name='pdbx_bufferKey_0'])
--ALTER TABLE pdbx_buffer ADD CONSTRAINT UNQ_pdbx_buffer UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_buffer_componentsKey_0'])
--ALTER TABLE pdbx_buffer_components ADD CONSTRAINT UNQ_pdbx_buffer_components UNIQUE ( document_id, buffer_id, id );
-- (derived from xsd:key[@name='pdbx_chain_remappingKey_0'])
--ALTER TABLE pdbx_chain_remapping ADD CONSTRAINT UNQ_pdbx_chain_remapping UNIQUE ( document_id, entity_id, label_asym_id );
-- (derived from xsd:key[@name='pdbx_chem_comp_atom_editKey_0'])
--ALTER TABLE pdbx_chem_comp_atom_edit ADD CONSTRAINT UNQ_pdbx_chem_comp_atom_edit UNIQUE ( document_id, ordinal );
-- (derived from xsd:key[@name='pdbx_chem_comp_atom_featureKey_0'])
--ALTER TABLE pdbx_chem_comp_atom_feature ADD CONSTRAINT UNQ_pdbx_chem_comp_atom_feature UNIQUE ( document_id, atom_id, comp_id, feature_type );
-- (derived from xsd:key[@name='pdbx_chem_comp_atom_relatedKey_0'])
--ALTER TABLE pdbx_chem_comp_atom_related ADD CONSTRAINT UNQ_pdbx_chem_comp_atom_related UNIQUE ( document_id, comp_id, ordinal, related_comp_id );
-- (derived from xsd:key[@name='pdbx_chem_comp_auditKey_0'])
--ALTER TABLE pdbx_chem_comp_audit ADD CONSTRAINT UNQ_pdbx_chem_comp_audit UNIQUE ( document_id, action_type, comp_id, date );
-- (derived from xsd:key[@name='pdbx_chem_comp_bond_editKey_0'])
--ALTER TABLE pdbx_chem_comp_bond_edit ADD CONSTRAINT UNQ_pdbx_chem_comp_bond_edit UNIQUE ( document_id, atom_id_1, atom_id_2, comp_id, edit_op );
-- (derived from xsd:key[@name='pdbx_chem_comp_depositor_infoKey_0'])
--ALTER TABLE pdbx_chem_comp_depositor_info ADD CONSTRAINT UNQ_pdbx_chem_comp_depositor_info UNIQUE ( document_id, ordinal );
-- (derived from xsd:key[@name='pdbx_chem_comp_descriptorKey_0'])
--ALTER TABLE pdbx_chem_comp_descriptor ADD CONSTRAINT UNQ_pdbx_chem_comp_descriptor UNIQUE ( document_id, comp_id, program, program_version, type );
-- (derived from xsd:key[@name='pdbx_chem_comp_featureKey_0'])
--ALTER TABLE pdbx_chem_comp_feature ADD CONSTRAINT UNQ_pdbx_chem_comp_feature UNIQUE ( document_id, comp_id, source, type, value );
-- (derived from xsd:key[@name='pdbx_chem_comp_identifierKey_0'])
--ALTER TABLE pdbx_chem_comp_identifier ADD CONSTRAINT UNQ_pdbx_chem_comp_identifier UNIQUE ( document_id, comp_id, program, program_version, type );
-- (derived from xsd:key[@name='pdbx_chem_comp_importKey_0'])
--ALTER TABLE pdbx_chem_comp_import ADD CONSTRAINT UNQ_pdbx_chem_comp_import UNIQUE ( document_id, comp_id );
-- (derived from xsd:key[@name='pdbx_chem_comp_instance_depositor_infoKey_0'])
--ALTER TABLE pdbx_chem_comp_instance_depositor_info ADD CONSTRAINT UNQ_pdbx_chem_comp_instance_depositor_info UNIQUE ( document_id, ordinal );
-- (derived from xsd:key[@name='pdbx_chem_comp_modelKey_0'])
--ALTER TABLE pdbx_chem_comp_model ADD CONSTRAINT UNQ_pdbx_chem_comp_model UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_chem_comp_model_atomKey_0'])
--ALTER TABLE pdbx_chem_comp_model_atom ADD CONSTRAINT UNQ_pdbx_chem_comp_model_atom UNIQUE ( document_id, atom_id, model_id );
-- (derived from xsd:key[@name='pdbx_chem_comp_model_auditKey_0'])
--ALTER TABLE pdbx_chem_comp_model_audit ADD CONSTRAINT UNQ_pdbx_chem_comp_model_audit UNIQUE ( document_id, action_type, date, model_id );
-- (derived from xsd:key[@name='pdbx_chem_comp_model_bondKey_0'])
--ALTER TABLE pdbx_chem_comp_model_bond ADD CONSTRAINT UNQ_pdbx_chem_comp_model_bond UNIQUE ( document_id, atom_id_1, atom_id_2, model_id );
-- (derived from xsd:key[@name='pdbx_chem_comp_model_descriptorKey_0'])
--ALTER TABLE pdbx_chem_comp_model_descriptor ADD CONSTRAINT UNQ_pdbx_chem_comp_model_descriptor UNIQUE ( document_id, model_id, type );
-- (derived from xsd:key[@name='pdbx_chem_comp_model_featureKey_0'])
--ALTER TABLE pdbx_chem_comp_model_feature ADD CONSTRAINT UNQ_pdbx_chem_comp_model_feature UNIQUE ( document_id, feature_name, model_id );
-- (derived from xsd:key[@name='pdbx_chem_comp_model_referenceKey_0'])
--ALTER TABLE pdbx_chem_comp_model_reference ADD CONSTRAINT UNQ_pdbx_chem_comp_model_reference UNIQUE ( document_id, db_code, db_name, model_id );
-- (derived from xsd:key[@name='pdbx_chem_comp_nonstandardKey_0'])
--ALTER TABLE pdbx_chem_comp_nonstandard ADD CONSTRAINT UNQ_pdbx_chem_comp_nonstandard UNIQUE ( document_id, comp_id, type );
-- (derived from xsd:key[@name='pdbx_chem_comp_pcmKey_0'])
--ALTER TABLE pdbx_chem_comp_pcm ADD CONSTRAINT UNQ_pdbx_chem_comp_pcm UNIQUE ( document_id, pcm_id );
-- (derived from xsd:key[@name='pdbx_chem_comp_relatedKey_0'])
--ALTER TABLE pdbx_chem_comp_related ADD CONSTRAINT UNQ_pdbx_chem_comp_related UNIQUE ( document_id, comp_id, related_comp_id, relationship_type );
-- (derived from xsd:key[@name='pdbx_chem_comp_subcomponent_entity_listKey_0'])
--ALTER TABLE pdbx_chem_comp_subcomponent_entity_list ADD CONSTRAINT UNQ_pdbx_chem_comp_subcomponent_entity_list UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_chem_comp_subcomponent_struct_connKey_0'])
--ALTER TABLE pdbx_chem_comp_subcomponent_struct_conn ADD CONSTRAINT UNQ_pdbx_chem_comp_subcomponent_struct_conn UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_chem_comp_synonymsKey_0'])
--ALTER TABLE pdbx_chem_comp_synonyms ADD CONSTRAINT UNQ_pdbx_chem_comp_synonyms UNIQUE ( document_id, comp_id, ordinal );
-- (derived from xsd:key[@name='pdbx_chem_comp_upload_depositor_infoKey_0'])
--ALTER TABLE pdbx_chem_comp_upload_depositor_info ADD CONSTRAINT UNQ_pdbx_chem_comp_upload_depositor_info UNIQUE ( document_id, ordinal );
-- (derived from xsd:key[@name='pdbx_columninfoKey_0'])
--ALTER TABLE pdbx_columninfo ADD CONSTRAINT UNQ_pdbx_columninfo UNIQUE ( document_id, columnname, tablename );
-- (derived from xsd:key[@name='pdbx_connectKey_0'])
--ALTER TABLE pdbx_connect ADD CONSTRAINT UNQ_pdbx_connect UNIQUE ( document_id, res_name );
-- (derived from xsd:key[@name='pdbx_connect_atomKey_0'])
--ALTER TABLE pdbx_connect_atom ADD CONSTRAINT UNQ_pdbx_connect_atom UNIQUE ( document_id, atom_name, connect_to, res_name );
-- (derived from xsd:key[@name='pdbx_connect_modificationKey_0'])
--ALTER TABLE pdbx_connect_modification ADD CONSTRAINT UNQ_pdbx_connect_modification UNIQUE ( document_id, res_name );
-- (derived from xsd:key[@name='pdbx_connect_typeKey_0'])
--ALTER TABLE pdbx_connect_type ADD CONSTRAINT UNQ_pdbx_connect_type UNIQUE ( document_id, res_name );
-- (derived from xsd:key[@name='pdbx_constructKey_0'])
--ALTER TABLE pdbx_construct ADD CONSTRAINT UNQ_pdbx_construct UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_construct_featureKey_0'])
--ALTER TABLE pdbx_construct_feature ADD CONSTRAINT UNQ_pdbx_construct_feature UNIQUE ( document_id, construct_id, id );
-- (derived from xsd:key[@name='pdbx_contact_authorKey_0'])
--ALTER TABLE pdbx_contact_author ADD CONSTRAINT UNQ_pdbx_contact_author UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_coordKey_0'])
--ALTER TABLE pdbx_coord ADD CONSTRAINT UNQ_pdbx_coord UNIQUE ( document_id, entry_id );
-- (derived from xsd:key[@name='pdbx_coordinate_modelKey_0'])
--ALTER TABLE pdbx_coordinate_model ADD CONSTRAINT UNQ_pdbx_coordinate_model UNIQUE ( document_id, asym_id );
-- (derived from xsd:key[@name='pdbx_crystal_alignmentKey_0'])
--ALTER TABLE pdbx_crystal_alignment ADD CONSTRAINT UNQ_pdbx_crystal_alignment UNIQUE ( document_id, crystal_id );
-- (derived from xsd:key[@name='pdbx_data_processing_cellKey_0'])
--ALTER TABLE pdbx_data_processing_cell ADD CONSTRAINT UNQ_pdbx_data_processing_cell UNIQUE ( document_id, entry_id );
-- (derived from xsd:key[@name='pdbx_data_processing_detectorKey_0'])
--ALTER TABLE pdbx_data_processing_detector ADD CONSTRAINT UNQ_pdbx_data_processing_detector UNIQUE ( document_id, entry_id );
-- (derived from xsd:key[@name='pdbx_data_processing_reflnsKey_0'])
--ALTER TABLE pdbx_data_processing_reflns ADD CONSTRAINT UNQ_pdbx_data_processing_reflns UNIQUE ( document_id, entry_id );
-- (derived from xsd:key[@name='pdbx_data_processing_statusKey_0'])
--ALTER TABLE pdbx_data_processing_status ADD CONSTRAINT UNQ_pdbx_data_processing_status UNIQUE ( document_id, status, task_name );
-- (derived from xsd:key[@name='pdbx_data_usageKey_0'])
--ALTER TABLE pdbx_data_usage ADD CONSTRAINT UNQ_pdbx_data_usage UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_database_PDB_masterKey_0'])
--ALTER TABLE "pdbx_database_PDB_master" ADD CONSTRAINT UNQ_pdbx_database_PDB_master UNIQUE ( document_id, entry_id );
-- (derived from xsd:key[@name='pdbx_database_PDB_obs_sprKey_0'])
--ALTER TABLE "pdbx_database_PDB_obs_spr" ADD CONSTRAINT UNQ_pdbx_database_PDB_obs_spr UNIQUE ( document_id, pdb_id, replace_pdb_id );
-- (derived from xsd:key[@name='pdbx_database_doiKey_0'])
--ALTER TABLE pdbx_database_doi ADD CONSTRAINT UNQ_pdbx_database_doi UNIQUE ( document_id, db_name );
-- (derived from xsd:key[@name='pdbx_database_messageKey_0'])
--ALTER TABLE pdbx_database_message ADD CONSTRAINT UNQ_pdbx_database_message UNIQUE ( document_id, entry_id, message_id );
-- (derived from xsd:key[@name='pdbx_database_pdb_omitKey_0'])
--ALTER TABLE pdbx_database_pdb_omit ADD CONSTRAINT UNQ_pdbx_database_pdb_omit UNIQUE ( document_id, entry_id, record_name );
-- (derived from xsd:key[@name='pdbx_database_procKey_0'])
--ALTER TABLE pdbx_database_proc ADD CONSTRAINT UNQ_pdbx_database_proc UNIQUE ( document_id, cycle_id, entry_id );
-- (derived from xsd:key[@name='pdbx_database_relatedKey_0'])
--ALTER TABLE pdbx_database_related ADD CONSTRAINT UNQ_pdbx_database_related UNIQUE ( document_id, content_type, db_id, db_name );
-- (derived from xsd:key[@name='pdbx_database_remarkKey_0'])
--ALTER TABLE pdbx_database_remark ADD CONSTRAINT UNQ_pdbx_database_remark UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_database_statusKey_0'])
--ALTER TABLE pdbx_database_status ADD CONSTRAINT UNQ_pdbx_database_status UNIQUE ( document_id, entry_id );
-- (derived from xsd:key[@name='pdbx_database_status_historyKey_0'])
--ALTER TABLE pdbx_database_status_history ADD CONSTRAINT UNQ_pdbx_database_status_history UNIQUE ( document_id, entry_id, ordinal );
-- (derived from xsd:key[@name='pdbx_dbrefKey_0'])
--ALTER TABLE pdbx_dbref ADD CONSTRAINT UNQ_pdbx_dbref UNIQUE ( document_id, begin_res_number, chain_id, database_name, end_res_number, pdb_id_code );
-- (derived from xsd:key[@name='pdbx_dcc_densityKey_0'])
--ALTER TABLE pdbx_dcc_density ADD CONSTRAINT UNQ_pdbx_dcc_density UNIQUE ( document_id, pdbid );
-- (derived from xsd:key[@name='pdbx_dcc_density_corrKey_0'])
--ALTER TABLE pdbx_dcc_density_corr ADD CONSTRAINT UNQ_pdbx_dcc_density_corr UNIQUE ( document_id, ordinal );
-- (derived from xsd:key[@name='pdbx_dcc_geometryKey_0'])
--ALTER TABLE pdbx_dcc_geometry ADD CONSTRAINT UNQ_pdbx_dcc_geometry UNIQUE ( document_id, pdbid );
-- (derived from xsd:key[@name='pdbx_dcc_mapKey_0'])
--ALTER TABLE pdbx_dcc_map ADD CONSTRAINT UNQ_pdbx_dcc_map UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_dcc_mapmanKey_0'])
--ALTER TABLE pdbx_dcc_mapman ADD CONSTRAINT UNQ_pdbx_dcc_mapman UNIQUE ( document_id, pdbid );
-- (derived from xsd:key[@name='pdbx_dcc_rscc_mapmanKey_0'])
--ALTER TABLE pdbx_dcc_rscc_mapman ADD CONSTRAINT UNQ_pdbx_dcc_rscc_mapman UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_dcc_rscc_mapman_overallKey_0'])
--ALTER TABLE pdbx_dcc_rscc_mapman_overall ADD CONSTRAINT UNQ_pdbx_dcc_rscc_mapman_overall UNIQUE ( document_id, pdbid );
-- (derived from xsd:key[@name='pdbx_deposit_groupKey_0'])
--ALTER TABLE pdbx_deposit_group ADD CONSTRAINT UNQ_pdbx_deposit_group UNIQUE ( document_id, group_id );
-- (derived from xsd:key[@name='pdbx_deposit_group_indexKey_0'])
--ALTER TABLE pdbx_deposit_group_index ADD CONSTRAINT UNQ_pdbx_deposit_group_index UNIQUE ( document_id, group_id, ordinal_id );
-- (derived from xsd:key[@name='pdbx_deposition_message_file_referenceKey_0'])
--ALTER TABLE pdbx_deposition_message_file_reference ADD CONSTRAINT UNQ_pdbx_deposition_message_file_reference UNIQUE ( document_id, ordinal );
-- (derived from xsd:key[@name='pdbx_deposition_message_infoKey_0'])
--ALTER TABLE pdbx_deposition_message_info ADD CONSTRAINT UNQ_pdbx_deposition_message_info UNIQUE ( document_id, ordinal );
-- (derived from xsd:key[@name='pdbx_depui_entity_featuresKey_0'])
--ALTER TABLE pdbx_depui_entity_features ADD CONSTRAINT UNQ_pdbx_depui_entity_features UNIQUE ( document_id, dep_dataset_id, entity_id, type );
-- (derived from xsd:key[@name='pdbx_depui_entity_status_flagsKey_0'])
--ALTER TABLE pdbx_depui_entity_status_flags ADD CONSTRAINT UNQ_pdbx_depui_entity_status_flags UNIQUE ( document_id, dep_dataset_id, entity_id );
-- (derived from xsd:key[@name='pdbx_depui_entry_detailsKey_0'])
--ALTER TABLE pdbx_depui_entry_details ADD CONSTRAINT UNQ_pdbx_depui_entry_details UNIQUE ( document_id, dep_dataset_id );
-- (derived from xsd:key[@name='pdbx_depui_status_flagsKey_0'])
--ALTER TABLE pdbx_depui_status_flags ADD CONSTRAINT UNQ_pdbx_depui_status_flags UNIQUE ( document_id, dep_dataset_id );
-- (derived from xsd:key[@name='pdbx_depui_uploadKey_0'])
--ALTER TABLE pdbx_depui_upload ADD CONSTRAINT UNQ_pdbx_depui_upload UNIQUE ( document_id, ordinal );
-- (derived from xsd:key[@name='pdbx_depui_validation_status_flagsKey_0'])
--ALTER TABLE pdbx_depui_validation_status_flags ADD CONSTRAINT UNQ_pdbx_depui_validation_status_flags UNIQUE ( document_id, dep_dataset_id );
-- (derived from xsd:key[@name='pdbx_diffrn_batchKey_0'])
--ALTER TABLE pdbx_diffrn_batch ADD CONSTRAINT UNQ_pdbx_diffrn_batch UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_diffrn_batch_scanKey_0'])
--ALTER TABLE pdbx_diffrn_batch_scan ADD CONSTRAINT UNQ_pdbx_diffrn_batch_scan UNIQUE ( document_id, batch_id );
-- (derived from xsd:key[@name='pdbx_diffrn_cellKey_0'])
--ALTER TABLE pdbx_diffrn_cell ADD CONSTRAINT UNQ_pdbx_diffrn_cell UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_diffrn_detector_panel_mappingKey_0'])
--ALTER TABLE pdbx_diffrn_detector_panel_mapping ADD CONSTRAINT UNQ_pdbx_diffrn_detector_panel_mapping UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_diffrn_orientationKey_0'])
--ALTER TABLE pdbx_diffrn_orientation ADD CONSTRAINT UNQ_pdbx_diffrn_orientation UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_diffrn_reflns_shellKey_0'])
--ALTER TABLE pdbx_diffrn_reflns_shell ADD CONSTRAINT UNQ_pdbx_diffrn_reflns_shell UNIQUE ( document_id, d_res_high, d_res_low, diffrn_id );
-- (derived from xsd:key[@name='pdbx_distant_solvent_atomsKey_0'])
--ALTER TABLE pdbx_distant_solvent_atoms ADD CONSTRAINT UNQ_pdbx_distant_solvent_atoms UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_domainKey_0'])
--ALTER TABLE pdbx_domain ADD CONSTRAINT UNQ_pdbx_domain UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_domain_rangeKey_0'])
--ALTER TABLE pdbx_domain_range ADD CONSTRAINT UNQ_pdbx_domain_range UNIQUE ( document_id, beg_label_alt_id, beg_label_asym_id, beg_label_comp_id, beg_label_seq_id, domain_id, end_label_alt_id, end_label_asym_id, end_label_comp_id, end_label_seq_id );
-- (derived from xsd:key[@name='pdbx_drug_infoKey_0'])
--ALTER TABLE pdbx_drug_info ADD CONSTRAINT UNQ_pdbx_drug_info UNIQUE ( document_id, id, name );
-- (derived from xsd:key[@name='pdbx_entity_assemblyKey_0'])
--ALTER TABLE pdbx_entity_assembly ADD CONSTRAINT UNQ_pdbx_entity_assembly UNIQUE ( document_id, entity_id, id );
-- (derived from xsd:key[@name='pdbx_entity_branchKey_0'])
--ALTER TABLE pdbx_entity_branch ADD CONSTRAINT UNQ_pdbx_entity_branch UNIQUE ( document_id, entity_id );
-- (derived from xsd:key[@name='pdbx_entity_branch_descriptorKey_0'])
--ALTER TABLE pdbx_entity_branch_descriptor ADD CONSTRAINT UNQ_pdbx_entity_branch_descriptor UNIQUE ( document_id, ordinal );
-- (derived from xsd:key[@name='pdbx_entity_branch_linkKey_0'])
--ALTER TABLE pdbx_entity_branch_link ADD CONSTRAINT UNQ_pdbx_entity_branch_link UNIQUE ( document_id, link_id );
-- (derived from xsd:key[@name='pdbx_entity_branch_listKey_0'])
--ALTER TABLE pdbx_entity_branch_list ADD CONSTRAINT UNQ_pdbx_entity_branch_list UNIQUE ( document_id, comp_id, entity_id, num );
-- (derived from xsd:key[@name='pdbx_entity_func_bind_modeKey_0'])
--ALTER TABLE pdbx_entity_func_bind_mode ADD CONSTRAINT UNQ_pdbx_entity_func_bind_mode UNIQUE ( document_id, domain_id, entity_id, id );
-- (derived from xsd:key[@name='pdbx_entity_func_enzymeKey_0'])
--ALTER TABLE pdbx_entity_func_enzyme ADD CONSTRAINT UNQ_pdbx_entity_func_enzyme UNIQUE ( document_id, bind_mode_id );
-- (derived from xsd:key[@name='pdbx_entity_func_otherKey_0'])
--ALTER TABLE pdbx_entity_func_other ADD CONSTRAINT UNQ_pdbx_entity_func_other UNIQUE ( document_id, bind_mode_id );
-- (derived from xsd:key[@name='pdbx_entity_func_regulatoryKey_0'])
--ALTER TABLE pdbx_entity_func_regulatory ADD CONSTRAINT UNQ_pdbx_entity_func_regulatory UNIQUE ( document_id, bind_mode_id );
-- (derived from xsd:key[@name='pdbx_entity_func_structuralKey_0'])
--ALTER TABLE pdbx_entity_func_structural ADD CONSTRAINT UNQ_pdbx_entity_func_structural UNIQUE ( document_id, bind_mode_id );
-- (derived from xsd:key[@name='pdbx_entity_instance_featureKey_0'])
--ALTER TABLE pdbx_entity_instance_feature ADD CONSTRAINT UNQ_pdbx_entity_instance_feature UNIQUE ( document_id, ordinal );
-- (derived from xsd:key[@name='pdbx_entity_nameKey_0'])
--ALTER TABLE pdbx_entity_name ADD CONSTRAINT UNQ_pdbx_entity_name UNIQUE ( document_id, entity_id, name, name_type );
-- (derived from xsd:key[@name='pdbx_entity_name_instanceKey_0'])
--ALTER TABLE pdbx_entity_name_instance ADD CONSTRAINT UNQ_pdbx_entity_name_instance UNIQUE ( document_id, entity_id, name, pdb_id );
-- (derived from xsd:key[@name='pdbx_entity_name_taxonomyKey_0'])
--ALTER TABLE pdbx_entity_name_taxonomy ADD CONSTRAINT UNQ_pdbx_entity_name_taxonomy UNIQUE ( document_id, id, name );
-- (derived from xsd:key[@name='pdbx_entity_name_taxonomy_treeKey_0'])
--ALTER TABLE pdbx_entity_name_taxonomy_tree ADD CONSTRAINT UNQ_pdbx_entity_name_taxonomy_tree UNIQUE ( document_id, id, parent_id );
-- (derived from xsd:key[@name='pdbx_entity_nonpolyKey_0'])
--ALTER TABLE pdbx_entity_nonpoly ADD CONSTRAINT UNQ_pdbx_entity_nonpoly UNIQUE ( document_id, entity_id );
-- (derived from xsd:key[@name='pdbx_entity_poly_comp_link_listKey_0'])
--ALTER TABLE pdbx_entity_poly_comp_link_list ADD CONSTRAINT UNQ_pdbx_entity_poly_comp_link_list UNIQUE ( document_id, link_id );
-- (derived from xsd:key[@name='pdbx_entity_poly_domainKey_0'])
--ALTER TABLE pdbx_entity_poly_domain ADD CONSTRAINT UNQ_pdbx_entity_poly_domain UNIQUE ( document_id, entity_id, id );
-- (derived from xsd:key[@name='pdbx_entity_poly_na_nonstandardKey_0'])
--ALTER TABLE pdbx_entity_poly_na_nonstandard ADD CONSTRAINT UNQ_pdbx_entity_poly_na_nonstandard UNIQUE ( document_id, entity_id, feature );
-- (derived from xsd:key[@name='pdbx_entity_poly_na_typeKey_0'])
--ALTER TABLE pdbx_entity_poly_na_type ADD CONSTRAINT UNQ_pdbx_entity_poly_na_type UNIQUE ( document_id, entity_id, type );
-- (derived from xsd:key[@name='pdbx_entity_poly_protein_classKey_0'])
--ALTER TABLE pdbx_entity_poly_protein_class ADD CONSTRAINT UNQ_pdbx_entity_poly_protein_class UNIQUE ( document_id, class, entity_id );
-- (derived from xsd:key[@name='pdbx_entity_prod_protocolKey_0'])
--ALTER TABLE pdbx_entity_prod_protocol ADD CONSTRAINT UNQ_pdbx_entity_prod_protocol UNIQUE ( document_id, entity_id, entry_id, protocol_type );
-- (derived from xsd:key[@name='pdbx_entity_remappingKey_0'])
--ALTER TABLE pdbx_entity_remapping ADD CONSTRAINT UNQ_pdbx_entity_remapping UNIQUE ( document_id, entity_id );
-- (derived from xsd:key[@name='pdbx_entity_src_gen_characterKey_0'])
--ALTER TABLE pdbx_entity_src_gen_character ADD CONSTRAINT UNQ_pdbx_entity_src_gen_character UNIQUE ( document_id, entity_id, entry_id, step_id );
-- (derived from xsd:key[@name='pdbx_entity_src_gen_chromKey_0'])
--ALTER TABLE pdbx_entity_src_gen_chrom ADD CONSTRAINT UNQ_pdbx_entity_src_gen_chrom UNIQUE ( document_id, entity_id, entry_id, step_id );
-- (derived from xsd:key[@name='pdbx_entity_src_gen_cloneKey_0'])
--ALTER TABLE pdbx_entity_src_gen_clone ADD CONSTRAINT UNQ_pdbx_entity_src_gen_clone UNIQUE ( document_id, entity_id, entry_id, step_id );
-- (derived from xsd:key[@name='pdbx_entity_src_gen_clone_ligationKey_0'])
--ALTER TABLE pdbx_entity_src_gen_clone_ligation ADD CONSTRAINT UNQ_pdbx_entity_src_gen_clone_ligation UNIQUE ( document_id, entity_id, entry_id, step_id );
-- (derived from xsd:key[@name='pdbx_entity_src_gen_clone_recombinationKey_0'])
--ALTER TABLE pdbx_entity_src_gen_clone_recombination ADD CONSTRAINT UNQ_pdbx_entity_src_gen_clone_recombination UNIQUE ( document_id, entity_id, entry_id, step_id );
-- (derived from xsd:key[@name='pdbx_entity_src_gen_depositor_infoKey_0'])
--ALTER TABLE pdbx_entity_src_gen_depositor_info ADD CONSTRAINT UNQ_pdbx_entity_src_gen_depositor_info UNIQUE ( document_id, src_id );
-- (derived from xsd:key[@name='pdbx_entity_src_gen_expressKey_0'])
--ALTER TABLE pdbx_entity_src_gen_express ADD CONSTRAINT UNQ_pdbx_entity_src_gen_express UNIQUE ( document_id, entity_id, entry_id, step_id );
-- (derived from xsd:key[@name='pdbx_entity_src_gen_express_timepointKey_0'])
--ALTER TABLE pdbx_entity_src_gen_express_timepoint ADD CONSTRAINT UNQ_pdbx_entity_src_gen_express_timepoint UNIQUE ( document_id, entity_id, entry_id, serial, step_id );
-- (derived from xsd:key[@name='pdbx_entity_src_gen_fractKey_0'])
--ALTER TABLE pdbx_entity_src_gen_fract ADD CONSTRAINT UNQ_pdbx_entity_src_gen_fract UNIQUE ( document_id, entity_id, entry_id, step_id );
-- (derived from xsd:key[@name='pdbx_entity_src_gen_lysisKey_0'])
--ALTER TABLE pdbx_entity_src_gen_lysis ADD CONSTRAINT UNQ_pdbx_entity_src_gen_lysis UNIQUE ( document_id, entity_id, entry_id, step_id );
-- (derived from xsd:key[@name='pdbx_entity_src_gen_prod_digestKey_0'])
--ALTER TABLE pdbx_entity_src_gen_prod_digest ADD CONSTRAINT UNQ_pdbx_entity_src_gen_prod_digest UNIQUE ( document_id, entity_id, entry_id, step_id );
-- (derived from xsd:key[@name='pdbx_entity_src_gen_prod_otherKey_0'])
--ALTER TABLE pdbx_entity_src_gen_prod_other ADD CONSTRAINT UNQ_pdbx_entity_src_gen_prod_other UNIQUE ( document_id, entity_id, entry_id, step_id );
-- (derived from xsd:key[@name='pdbx_entity_src_gen_prod_other_parameterKey_0'])
--ALTER TABLE pdbx_entity_src_gen_prod_other_parameter ADD CONSTRAINT UNQ_pdbx_entity_src_gen_prod_other_parameter UNIQUE ( document_id, entity_id, entry_id, parameter, step_id );
-- (derived from xsd:key[@name='pdbx_entity_src_gen_prod_pcrKey_0'])
--ALTER TABLE pdbx_entity_src_gen_prod_pcr ADD CONSTRAINT UNQ_pdbx_entity_src_gen_prod_pcr UNIQUE ( document_id, entity_id, entry_id, step_id );
-- (derived from xsd:key[@name='pdbx_entity_src_gen_proteolysisKey_0'])
--ALTER TABLE pdbx_entity_src_gen_proteolysis ADD CONSTRAINT UNQ_pdbx_entity_src_gen_proteolysis UNIQUE ( document_id, entity_id, entry_id, step_id );
-- (derived from xsd:key[@name='pdbx_entity_src_gen_pureKey_0'])
--ALTER TABLE pdbx_entity_src_gen_pure ADD CONSTRAINT UNQ_pdbx_entity_src_gen_pure UNIQUE ( document_id, entity_id, entry_id, step_id );
-- (derived from xsd:key[@name='pdbx_entity_src_gen_refoldKey_0'])
--ALTER TABLE pdbx_entity_src_gen_refold ADD CONSTRAINT UNQ_pdbx_entity_src_gen_refold UNIQUE ( document_id, entity_id, entry_id, step_id );
-- (derived from xsd:key[@name='pdbx_entity_src_synKey_0'])
--ALTER TABLE pdbx_entity_src_syn ADD CONSTRAINT UNQ_pdbx_entity_src_syn UNIQUE ( document_id, entity_id, pdbx_src_id );
-- (derived from xsd:key[@name='pdbx_entry_detailsKey_0'])
--ALTER TABLE pdbx_entry_details ADD CONSTRAINT UNQ_pdbx_entry_details UNIQUE ( document_id, entry_id );
-- (derived from xsd:key[@name='pdbx_exptl_crystal_cryo_treatmentKey_0'])
--ALTER TABLE pdbx_exptl_crystal_cryo_treatment ADD CONSTRAINT UNQ_pdbx_exptl_crystal_cryo_treatment UNIQUE ( document_id, crystal_id );
-- (derived from xsd:key[@name='pdbx_exptl_crystal_grow_compKey_0'])
--ALTER TABLE pdbx_exptl_crystal_grow_comp ADD CONSTRAINT UNQ_pdbx_exptl_crystal_grow_comp UNIQUE ( document_id, comp_id, crystal_id );
-- (derived from xsd:key[@name='pdbx_exptl_crystal_grow_solKey_0'])
--ALTER TABLE pdbx_exptl_crystal_grow_sol ADD CONSTRAINT UNQ_pdbx_exptl_crystal_grow_sol UNIQUE ( document_id, crystal_id, sol_id );
-- (derived from xsd:key[@name='pdbx_exptl_pdKey_0'])
--ALTER TABLE pdbx_exptl_pd ADD CONSTRAINT UNQ_pdbx_exptl_pd UNIQUE ( document_id, entry_id );
-- (derived from xsd:key[@name='pdbx_family_group_indexKey_0'])
--ALTER TABLE pdbx_family_group_index ADD CONSTRAINT UNQ_pdbx_family_group_index UNIQUE ( document_id, family_prd_id, id );
-- (derived from xsd:key[@name='pdbx_family_prd_auditKey_0'])
--ALTER TABLE pdbx_family_prd_audit ADD CONSTRAINT UNQ_pdbx_family_prd_audit UNIQUE ( document_id, action_type, date, family_prd_id );
-- (derived from xsd:key[@name='pdbx_feature_assemblyKey_0'])
--ALTER TABLE pdbx_feature_assembly ADD CONSTRAINT UNQ_pdbx_feature_assembly UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_feature_domainKey_0'])
--ALTER TABLE pdbx_feature_domain ADD CONSTRAINT UNQ_pdbx_feature_domain UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_feature_entryKey_0'])
--ALTER TABLE pdbx_feature_entry ADD CONSTRAINT UNQ_pdbx_feature_entry UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_feature_monomerKey_0'])
--ALTER TABLE pdbx_feature_monomer ADD CONSTRAINT UNQ_pdbx_feature_monomer UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_feature_sequence_rangeKey_0'])
--ALTER TABLE pdbx_feature_sequence_range ADD CONSTRAINT UNQ_pdbx_feature_sequence_range UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_helical_symmetryKey_0'])
--ALTER TABLE pdbx_helical_symmetry ADD CONSTRAINT UNQ_pdbx_helical_symmetry UNIQUE ( document_id, entry_id );
-- (derived from xsd:key[@name='pdbx_helical_symmetry_depositor_infoKey_0'])
--ALTER TABLE pdbx_helical_symmetry_depositor_info ADD CONSTRAINT UNQ_pdbx_helical_symmetry_depositor_info UNIQUE ( document_id, entry_id );
-- (derived from xsd:key[@name='pdbx_hybridKey_0'])
--ALTER TABLE pdbx_hybrid ADD CONSTRAINT UNQ_pdbx_hybrid UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_inhibitor_infoKey_0'])
--ALTER TABLE pdbx_inhibitor_info ADD CONSTRAINT UNQ_pdbx_inhibitor_info UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_initial_refinement_modelKey_0'])
--ALTER TABLE pdbx_initial_refinement_model ADD CONSTRAINT UNQ_pdbx_initial_refinement_model UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_investigationKey_0'])
--ALTER TABLE pdbx_investigation ADD CONSTRAINT UNQ_pdbx_investigation UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_ion_infoKey_0'])
--ALTER TABLE pdbx_ion_info ADD CONSTRAINT UNQ_pdbx_ion_info UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_linked_entityKey_0'])
--ALTER TABLE pdbx_linked_entity ADD CONSTRAINT UNQ_pdbx_linked_entity UNIQUE ( document_id, linked_entity_id );
-- (derived from xsd:key[@name='pdbx_linked_entity_instance_listKey_0'])
--ALTER TABLE pdbx_linked_entity_instance_list ADD CONSTRAINT UNQ_pdbx_linked_entity_instance_list UNIQUE ( document_id, asym_id, instance_id, linked_entity_id );
-- (derived from xsd:key[@name='pdbx_linked_entity_link_listKey_0'])
--ALTER TABLE pdbx_linked_entity_link_list ADD CONSTRAINT UNQ_pdbx_linked_entity_link_list UNIQUE ( document_id, link_id, linked_entity_id );
-- (derived from xsd:key[@name='pdbx_linked_entity_listKey_0'])
--ALTER TABLE pdbx_linked_entity_list ADD CONSTRAINT UNQ_pdbx_linked_entity_list UNIQUE ( document_id, component_id, entity_id, linked_entity_id );
-- (derived from xsd:key[@name='pdbx_missing_atom_nonpolyKey_0'])
--ALTER TABLE pdbx_missing_atom_nonpoly ADD CONSTRAINT UNQ_pdbx_missing_atom_nonpoly UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_missing_atom_polyKey_0'])
--ALTER TABLE pdbx_missing_atom_poly ADD CONSTRAINT UNQ_pdbx_missing_atom_poly UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_missing_residue_listKey_0'])
--ALTER TABLE pdbx_missing_residue_list ADD CONSTRAINT UNQ_pdbx_missing_residue_list UNIQUE ( document_id, pdb_chain_id, pdb_residue_name, pdb_residue_number );
-- (derived from xsd:key[@name='pdbx_modification_featureKey_0'])
--ALTER TABLE pdbx_modification_feature ADD CONSTRAINT UNQ_pdbx_modification_feature UNIQUE ( document_id, ordinal );
-- (derived from xsd:key[@name='pdbx_moleculeKey_0'])
--ALTER TABLE pdbx_molecule ADD CONSTRAINT UNQ_pdbx_molecule UNIQUE ( document_id, asym_id, instance_id, prd_id );
-- (derived from xsd:key[@name='pdbx_molecule_featuresKey_0'])
--ALTER TABLE pdbx_molecule_features ADD CONSTRAINT UNQ_pdbx_molecule_features UNIQUE ( document_id, prd_id );
-- (derived from xsd:key[@name='pdbx_molecule_features_depositor_infoKey_0'])
--ALTER TABLE pdbx_molecule_features_depositor_info ADD CONSTRAINT UNQ_pdbx_molecule_features_depositor_info UNIQUE ( document_id, entity_id );
-- (derived from xsd:key[@name='pdbx_na_strand_infoKey_0'])
--ALTER TABLE pdbx_na_strand_info ADD CONSTRAINT UNQ_pdbx_na_strand_info UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_na_struct_keywdsKey_0'])
--ALTER TABLE pdbx_na_struct_keywds ADD CONSTRAINT UNQ_pdbx_na_struct_keywds UNIQUE ( document_id, entry_id );
-- (derived from xsd:key[@name='pdbx_nmr_assigned_chem_shift_listKey_0'])
--ALTER TABLE pdbx_nmr_assigned_chem_shift_list ADD CONSTRAINT UNQ_pdbx_nmr_assigned_chem_shift_list UNIQUE ( document_id, entry_id, id );
-- (derived from xsd:key[@name='pdbx_nmr_chem_shift_experimentKey_0'])
--ALTER TABLE pdbx_nmr_chem_shift_experiment ADD CONSTRAINT UNQ_pdbx_nmr_chem_shift_experiment UNIQUE ( document_id, assigned_chem_shift_list_id, entry_id, experiment_id );
-- (derived from xsd:key[@name='pdbx_nmr_chem_shift_refKey_0'])
--ALTER TABLE pdbx_nmr_chem_shift_ref ADD CONSTRAINT UNQ_pdbx_nmr_chem_shift_ref UNIQUE ( document_id, atom_isotope_number, atom_type, chem_shift_reference_id, entry_id, mol_common_name );
-- (derived from xsd:key[@name='pdbx_nmr_chem_shift_referenceKey_0'])
--ALTER TABLE pdbx_nmr_chem_shift_reference ADD CONSTRAINT UNQ_pdbx_nmr_chem_shift_reference UNIQUE ( document_id, entry_id, id );
-- (derived from xsd:key[@name='pdbx_nmr_chem_shift_softwareKey_0'])
--ALTER TABLE pdbx_nmr_chem_shift_software ADD CONSTRAINT UNQ_pdbx_nmr_chem_shift_software UNIQUE ( document_id, assigned_chem_shift_list_id, entry_id, software_id );
-- (derived from xsd:key[@name='pdbx_nmr_computingKey_0'])
--ALTER TABLE pdbx_nmr_computing ADD CONSTRAINT UNQ_pdbx_nmr_computing UNIQUE ( document_id, entry_id );
-- (derived from xsd:key[@name='pdbx_nmr_constraint_fileKey_0'])
--ALTER TABLE pdbx_nmr_constraint_file ADD CONSTRAINT UNQ_pdbx_nmr_constraint_file UNIQUE ( document_id, constraint_filename, constraint_subtype, constraint_type, entry_id );
-- (derived from xsd:key[@name='pdbx_nmr_constraintsKey_0'])
--ALTER TABLE pdbx_nmr_constraints ADD CONSTRAINT UNQ_pdbx_nmr_constraints UNIQUE ( document_id, entry_id );
-- (derived from xsd:key[@name='pdbx_nmr_detailsKey_0'])
--ALTER TABLE pdbx_nmr_details ADD CONSTRAINT UNQ_pdbx_nmr_details UNIQUE ( document_id, entry_id );
-- (derived from xsd:key[@name='pdbx_nmr_ensembleKey_0'])
--ALTER TABLE pdbx_nmr_ensemble ADD CONSTRAINT UNQ_pdbx_nmr_ensemble UNIQUE ( document_id, entry_id );
-- (derived from xsd:key[@name='pdbx_nmr_ensemble_rmsKey_0'])
--ALTER TABLE pdbx_nmr_ensemble_rms ADD CONSTRAINT UNQ_pdbx_nmr_ensemble_rms UNIQUE ( document_id, entry_id );
-- (derived from xsd:key[@name='pdbx_nmr_exptlKey_0'])
--ALTER TABLE pdbx_nmr_exptl ADD CONSTRAINT UNQ_pdbx_nmr_exptl UNIQUE ( document_id, conditions_id, experiment_id, solution_id );
-- (derived from xsd:key[@name='pdbx_nmr_exptl_sampleKey_0'])
--ALTER TABLE pdbx_nmr_exptl_sample ADD CONSTRAINT UNQ_pdbx_nmr_exptl_sample UNIQUE ( document_id, component, solution_id );
-- (derived from xsd:key[@name='pdbx_nmr_exptl_sample_conditionsKey_0'])
--ALTER TABLE pdbx_nmr_exptl_sample_conditions ADD CONSTRAINT UNQ_pdbx_nmr_exptl_sample_conditions UNIQUE ( document_id, conditions_id );
-- (derived from xsd:key[@name='pdbx_nmr_force_constantsKey_0'])
--ALTER TABLE pdbx_nmr_force_constants ADD CONSTRAINT UNQ_pdbx_nmr_force_constants UNIQUE ( document_id, entry_id );
-- (derived from xsd:key[@name='pdbx_nmr_refineKey_0'])
--ALTER TABLE pdbx_nmr_refine ADD CONSTRAINT UNQ_pdbx_nmr_refine UNIQUE ( document_id, entry_id, software_ordinal );
-- (derived from xsd:key[@name='pdbx_nmr_representativeKey_0'])
--ALTER TABLE pdbx_nmr_representative ADD CONSTRAINT UNQ_pdbx_nmr_representative UNIQUE ( document_id, entry_id );
-- (derived from xsd:key[@name='pdbx_nmr_sample_detailsKey_0'])
--ALTER TABLE pdbx_nmr_sample_details ADD CONSTRAINT UNQ_pdbx_nmr_sample_details UNIQUE ( document_id, solution_id );
-- (derived from xsd:key[@name='pdbx_nmr_softwareKey_0'])
--ALTER TABLE pdbx_nmr_software ADD CONSTRAINT UNQ_pdbx_nmr_software UNIQUE ( document_id, ordinal );
-- (derived from xsd:key[@name='pdbx_nmr_software_taskKey_0'])
--ALTER TABLE pdbx_nmr_software_task ADD CONSTRAINT UNQ_pdbx_nmr_software_task UNIQUE ( document_id, entry_id, software_ordinal, task );
-- (derived from xsd:key[@name='pdbx_nmr_spectral_dimKey_0'])
--ALTER TABLE pdbx_nmr_spectral_dim ADD CONSTRAINT UNQ_pdbx_nmr_spectral_dim UNIQUE ( document_id, atom_type, entry_id, id, spectral_peak_list_id, spectral_region );
-- (derived from xsd:key[@name='pdbx_nmr_spectral_peak_listKey_0'])
--ALTER TABLE pdbx_nmr_spectral_peak_list ADD CONSTRAINT UNQ_pdbx_nmr_spectral_peak_list UNIQUE ( document_id, entry_id, id );
-- (derived from xsd:key[@name='pdbx_nmr_spectral_peak_softwareKey_0'])
--ALTER TABLE pdbx_nmr_spectral_peak_software ADD CONSTRAINT UNQ_pdbx_nmr_spectral_peak_software UNIQUE ( document_id, entry_id, software_id, spectral_peak_list_id );
-- (derived from xsd:key[@name='pdbx_nmr_spectrometerKey_0'])
--ALTER TABLE pdbx_nmr_spectrometer ADD CONSTRAINT UNQ_pdbx_nmr_spectrometer UNIQUE ( document_id, spectrometer_id );
-- (derived from xsd:key[@name='pdbx_nmr_systematic_chem_shift_offsetKey_0'])
--ALTER TABLE pdbx_nmr_systematic_chem_shift_offset ADD CONSTRAINT UNQ_pdbx_nmr_systematic_chem_shift_offset UNIQUE ( document_id, ordinal );
-- (derived from xsd:key[@name='pdbx_nmr_uploadKey_0'])
--ALTER TABLE pdbx_nmr_upload ADD CONSTRAINT UNQ_pdbx_nmr_upload UNIQUE ( document_id, data_file_id, entry_id );
-- (derived from xsd:key[@name='pdbx_nonpoly_schemeKey_0'])
--ALTER TABLE pdbx_nonpoly_scheme ADD CONSTRAINT UNQ_pdbx_nonpoly_scheme UNIQUE ( document_id, asym_id, ndb_seq_num );
-- (derived from xsd:key[@name='pdbx_nonstandard_listKey_0'])
--ALTER TABLE pdbx_nonstandard_list ADD CONSTRAINT UNQ_pdbx_nonstandard_list UNIQUE ( document_id, id, label_asym_id, label_seq_id );
-- (derived from xsd:key[@name='pdbx_pdb_compndKey_0'])
--ALTER TABLE pdbx_pdb_compnd ADD CONSTRAINT UNQ_pdbx_pdb_compnd UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_pdb_sourceKey_0'])
--ALTER TABLE pdbx_pdb_source ADD CONSTRAINT UNQ_pdbx_pdb_source UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_phasing_MAD_setKey_0'])
--ALTER TABLE "pdbx_phasing_MAD_set" ADD CONSTRAINT UNQ_pdbx_phasing_MAD_set UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_phasing_MAD_set_shellKey_0'])
--ALTER TABLE "pdbx_phasing_MAD_set_shell" ADD CONSTRAINT UNQ_pdbx_phasing_MAD_set_shell UNIQUE ( document_id, d_res_high, d_res_low, id );
-- (derived from xsd:key[@name='pdbx_phasing_MAD_set_siteKey_0'])
--ALTER TABLE "pdbx_phasing_MAD_set_site" ADD CONSTRAINT UNQ_pdbx_phasing_MAD_set_site UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_phasing_MAD_shellKey_0'])
--ALTER TABLE "pdbx_phasing_MAD_shell" ADD CONSTRAINT UNQ_pdbx_phasing_MAD_shell UNIQUE ( document_id, d_res_high, d_res_low );
-- (derived from xsd:key[@name='pdbx_phasing_MRKey_0'])
--ALTER TABLE "pdbx_phasing_MR" ADD CONSTRAINT UNQ_pdbx_phasing_MR UNIQUE ( document_id, entry_id );
-- (derived from xsd:key[@name='pdbx_phasing_dmKey_0'])
--ALTER TABLE pdbx_phasing_dm ADD CONSTRAINT UNQ_pdbx_phasing_dm UNIQUE ( document_id, entry_id );
-- (derived from xsd:key[@name='pdbx_phasing_dm_shellKey_0'])
--ALTER TABLE pdbx_phasing_dm_shell ADD CONSTRAINT UNQ_pdbx_phasing_dm_shell UNIQUE ( document_id, d_res_high, d_res_low );
-- (derived from xsd:key[@name='pdbx_point_symmetryKey_0'])
--ALTER TABLE pdbx_point_symmetry ADD CONSTRAINT UNQ_pdbx_point_symmetry UNIQUE ( document_id, entry_id );
-- (derived from xsd:key[@name='pdbx_point_symmetry_depositor_infoKey_0'])
--ALTER TABLE pdbx_point_symmetry_depositor_info ADD CONSTRAINT UNQ_pdbx_point_symmetry_depositor_info UNIQUE ( document_id, entry_id );
-- (derived from xsd:key[@name='pdbx_poly_seq_schemeKey_0'])
--ALTER TABLE pdbx_poly_seq_scheme ADD CONSTRAINT UNQ_pdbx_poly_seq_scheme UNIQUE ( document_id, asym_id, entity_id, mon_id, seq_id );
-- (derived from xsd:key[@name='pdbx_post_process_detailsKey_0'])
--ALTER TABLE pdbx_post_process_details ADD CONSTRAINT UNQ_pdbx_post_process_details UNIQUE ( document_id, entry_id );
-- (derived from xsd:key[@name='pdbx_post_process_statusKey_0'])
--ALTER TABLE pdbx_post_process_status ADD CONSTRAINT UNQ_pdbx_post_process_status UNIQUE ( document_id, cycle_id, entry_id );
-- (derived from xsd:key[@name='pdbx_prd_auditKey_0'])
--ALTER TABLE pdbx_prd_audit ADD CONSTRAINT UNQ_pdbx_prd_audit UNIQUE ( document_id, action_type, date, prd_id );
-- (derived from xsd:key[@name='pdbx_prerelease_seqKey_0'])
--ALTER TABLE pdbx_prerelease_seq ADD CONSTRAINT UNQ_pdbx_prerelease_seq UNIQUE ( document_id, entity_id );
-- (derived from xsd:key[@name='pdbx_protein_infoKey_0'])
--ALTER TABLE pdbx_protein_info ADD CONSTRAINT UNQ_pdbx_protein_info UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_re_refinementKey_0'])
--ALTER TABLE pdbx_re_refinement ADD CONSTRAINT UNQ_pdbx_re_refinement UNIQUE ( document_id, entry_id );
-- (derived from xsd:key[@name='pdbx_reference_entity_linkKey_0'])
--ALTER TABLE pdbx_reference_entity_link ADD CONSTRAINT UNQ_pdbx_reference_entity_link UNIQUE ( document_id, link_id, prd_id );
-- (derived from xsd:key[@name='pdbx_reference_entity_listKey_0'])
--ALTER TABLE pdbx_reference_entity_list ADD CONSTRAINT UNQ_pdbx_reference_entity_list UNIQUE ( document_id, component_id, prd_id, ref_entity_id );
-- (derived from xsd:key[@name='pdbx_reference_entity_nonpolyKey_0'])
--ALTER TABLE pdbx_reference_entity_nonpoly ADD CONSTRAINT UNQ_pdbx_reference_entity_nonpoly UNIQUE ( document_id, prd_id, ref_entity_id );
-- (derived from xsd:key[@name='pdbx_reference_entity_polyKey_0'])
--ALTER TABLE pdbx_reference_entity_poly ADD CONSTRAINT UNQ_pdbx_reference_entity_poly UNIQUE ( document_id, prd_id, ref_entity_id );
-- (derived from xsd:key[@name='pdbx_reference_entity_poly_linkKey_0'])
--ALTER TABLE pdbx_reference_entity_poly_link ADD CONSTRAINT UNQ_pdbx_reference_entity_poly_link UNIQUE ( document_id, component_id, link_id, prd_id, ref_entity_id );
-- (derived from xsd:key[@name='pdbx_reference_entity_poly_seqKey_0'])
--ALTER TABLE pdbx_reference_entity_poly_seq ADD CONSTRAINT UNQ_pdbx_reference_entity_poly_seq UNIQUE ( document_id, hetero, mon_id, num, prd_id, ref_entity_id );
-- (derived from xsd:key[@name='pdbx_reference_entity_sequenceKey_0'])
--ALTER TABLE pdbx_reference_entity_sequence ADD CONSTRAINT UNQ_pdbx_reference_entity_sequence UNIQUE ( document_id, prd_id, ref_entity_id );
-- (derived from xsd:key[@name='pdbx_reference_entity_src_natKey_0'])
--ALTER TABLE pdbx_reference_entity_src_nat ADD CONSTRAINT UNQ_pdbx_reference_entity_src_nat UNIQUE ( document_id, ordinal, prd_id, ref_entity_id );
-- (derived from xsd:key[@name='pdbx_reference_entity_subcomponentsKey_0'])
--ALTER TABLE pdbx_reference_entity_subcomponents ADD CONSTRAINT UNQ_pdbx_reference_entity_subcomponents UNIQUE ( document_id, prd_id, seq );
-- (derived from xsd:key[@name='pdbx_reference_linked_entityKey_0'])
--ALTER TABLE pdbx_reference_linked_entity ADD CONSTRAINT UNQ_pdbx_reference_linked_entity UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_reference_linked_entity_comp_linkKey_0'])
--ALTER TABLE pdbx_reference_linked_entity_comp_link ADD CONSTRAINT UNQ_pdbx_reference_linked_entity_comp_link UNIQUE ( document_id, link_id, linked_entity_id );
-- (derived from xsd:key[@name='pdbx_reference_linked_entity_comp_listKey_0'])
--ALTER TABLE pdbx_reference_linked_entity_comp_list ADD CONSTRAINT UNQ_pdbx_reference_linked_entity_comp_list UNIQUE ( document_id, linked_entity_id, list_id );
-- (derived from xsd:key[@name='pdbx_reference_linked_entity_linkKey_0'])
--ALTER TABLE pdbx_reference_linked_entity_link ADD CONSTRAINT UNQ_pdbx_reference_linked_entity_link UNIQUE ( document_id, link_id, linked_entity_id );
-- (derived from xsd:key[@name='pdbx_reference_moleculeKey_0'])
--ALTER TABLE pdbx_reference_molecule ADD CONSTRAINT UNQ_pdbx_reference_molecule UNIQUE ( document_id, prd_id );
-- (derived from xsd:key[@name='pdbx_reference_molecule_annotationKey_0'])
--ALTER TABLE pdbx_reference_molecule_annotation ADD CONSTRAINT UNQ_pdbx_reference_molecule_annotation UNIQUE ( document_id, family_prd_id, ordinal );
-- (derived from xsd:key[@name='pdbx_reference_molecule_detailsKey_0'])
--ALTER TABLE pdbx_reference_molecule_details ADD CONSTRAINT UNQ_pdbx_reference_molecule_details UNIQUE ( document_id, family_prd_id, ordinal );
-- (derived from xsd:key[@name='pdbx_reference_molecule_familyKey_0'])
--ALTER TABLE pdbx_reference_molecule_family ADD CONSTRAINT UNQ_pdbx_reference_molecule_family UNIQUE ( document_id, family_prd_id );
-- (derived from xsd:key[@name='pdbx_reference_molecule_featuresKey_0'])
--ALTER TABLE pdbx_reference_molecule_features ADD CONSTRAINT UNQ_pdbx_reference_molecule_features UNIQUE ( document_id, family_prd_id, ordinal, prd_id );
-- (derived from xsd:key[@name='pdbx_reference_molecule_listKey_0'])
--ALTER TABLE pdbx_reference_molecule_list ADD CONSTRAINT UNQ_pdbx_reference_molecule_list UNIQUE ( document_id, family_prd_id, prd_id );
-- (derived from xsd:key[@name='pdbx_reference_molecule_related_structuresKey_0'])
--ALTER TABLE pdbx_reference_molecule_related_structures ADD CONSTRAINT UNQ_pdbx_reference_molecule_related_structures UNIQUE ( document_id, family_prd_id, ordinal );
-- (derived from xsd:key[@name='pdbx_reference_molecule_synonymsKey_0'])
--ALTER TABLE pdbx_reference_molecule_synonyms ADD CONSTRAINT UNQ_pdbx_reference_molecule_synonyms UNIQUE ( document_id, family_prd_id, ordinal, prd_id );
-- (derived from xsd:key[@name='pdbx_reference_publication_listKey_0'])
--ALTER TABLE pdbx_reference_publication_list ADD CONSTRAINT UNQ_pdbx_reference_publication_list UNIQUE ( document_id, publication_abbrev );
-- (derived from xsd:key[@name='pdbx_refineKey_0'])
--ALTER TABLE pdbx_refine ADD CONSTRAINT UNQ_pdbx_refine UNIQUE ( document_id, entry_id, pdbx_refine_id );
-- (derived from xsd:key[@name='pdbx_refine_aux_fileKey_0'])
--ALTER TABLE pdbx_refine_aux_file ADD CONSTRAINT UNQ_pdbx_refine_aux_file UNIQUE ( document_id, pdbx_refine_id, serial_no );
-- (derived from xsd:key[@name='pdbx_refine_componentKey_0'])
--ALTER TABLE pdbx_refine_component ADD CONSTRAINT UNQ_pdbx_refine_component UNIQUE ( document_id, label_alt_id, label_asym_id, label_comp_id, label_seq_id );
-- (derived from xsd:key[@name='pdbx_refine_ls_restr_ncsKey_0'])
--ALTER TABLE pdbx_refine_ls_restr_ncs ADD CONSTRAINT UNQ_pdbx_refine_ls_restr_ncs UNIQUE ( document_id, dom_id );
-- (derived from xsd:key[@name='pdbx_refine_tlsKey_0'])
--ALTER TABLE pdbx_refine_tls ADD CONSTRAINT UNQ_pdbx_refine_tls UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_refine_tls_groupKey_0'])
--ALTER TABLE pdbx_refine_tls_group ADD CONSTRAINT UNQ_pdbx_refine_tls_group UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_refln_signal_binningKey_0'])
--ALTER TABLE pdbx_refln_signal_binning ADD CONSTRAINT UNQ_pdbx_refln_signal_binning UNIQUE ( document_id, ordinal );
-- (derived from xsd:key[@name='pdbx_reflns_twinKey_0'])
--ALTER TABLE pdbx_reflns_twin ADD CONSTRAINT UNQ_pdbx_reflns_twin UNIQUE ( document_id, crystal_id, diffrn_id, operator );
-- (derived from xsd:key[@name='pdbx_related_exp_data_setKey_0'])
--ALTER TABLE pdbx_related_exp_data_set ADD CONSTRAINT UNQ_pdbx_related_exp_data_set UNIQUE ( document_id, ordinal );
-- (derived from xsd:key[@name='pdbx_remediation_atom_site_mappingKey_0'])
--ALTER TABLE pdbx_remediation_atom_site_mapping ADD CONSTRAINT UNQ_pdbx_remediation_atom_site_mapping UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_rmch_outlierKey_0'])
--ALTER TABLE pdbx_rmch_outlier ADD CONSTRAINT UNQ_pdbx_rmch_outlier UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_rms_devs_cov_by_monomerKey_0'])
--ALTER TABLE pdbx_rms_devs_cov_by_monomer ADD CONSTRAINT UNQ_pdbx_rms_devs_cov_by_monomer UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_rms_devs_covalentKey_0'])
--ALTER TABLE pdbx_rms_devs_covalent ADD CONSTRAINT UNQ_pdbx_rms_devs_covalent UNIQUE ( document_id, entry_id );
-- (derived from xsd:key[@name='pdbx_robot_systemKey_0'])
--ALTER TABLE pdbx_robot_system ADD CONSTRAINT UNQ_pdbx_robot_system UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_seq_map_depositor_infoKey_0'])
--ALTER TABLE pdbx_seq_map_depositor_info ADD CONSTRAINT UNQ_pdbx_seq_map_depositor_info UNIQUE ( document_id, auth_asym_id, entity_id );
-- (derived from xsd:key[@name='pdbx_sequence_annotationKey_0'])
--ALTER TABLE pdbx_sequence_annotation ADD CONSTRAINT UNQ_pdbx_sequence_annotation UNIQUE ( document_id, pdb_chain_id );
-- (derived from xsd:key[@name='pdbx_sequence_patternKey_0'])
--ALTER TABLE pdbx_sequence_pattern ADD CONSTRAINT UNQ_pdbx_sequence_pattern UNIQUE ( document_id, label_asym_id, sequence_pattern );
-- (derived from xsd:key[@name='pdbx_sequence_rangeKey_0'])
--ALTER TABLE pdbx_sequence_range ADD CONSTRAINT UNQ_pdbx_sequence_range UNIQUE ( document_id, beg_label_alt_id, beg_label_asym_id, beg_label_comp_id, beg_label_seq_id, end_label_alt_id, end_label_asym_id, end_label_comp_id, end_label_seq_id, seq_range_id );
-- (derived from xsd:key[@name='pdbx_serial_crystallography_data_reductionKey_0'])
--ALTER TABLE pdbx_serial_crystallography_data_reduction ADD CONSTRAINT UNQ_pdbx_serial_crystallography_data_reduction UNIQUE ( document_id, diffrn_id );
-- (derived from xsd:key[@name='pdbx_serial_crystallography_measurementKey_0'])
--ALTER TABLE pdbx_serial_crystallography_measurement ADD CONSTRAINT UNQ_pdbx_serial_crystallography_measurement UNIQUE ( document_id, diffrn_id );
-- (derived from xsd:key[@name='pdbx_serial_crystallography_sample_deliveryKey_0'])
--ALTER TABLE pdbx_serial_crystallography_sample_delivery ADD CONSTRAINT UNQ_pdbx_serial_crystallography_sample_delivery UNIQUE ( document_id, diffrn_id );
-- (derived from xsd:key[@name='pdbx_serial_crystallography_sample_delivery_fixed_targetKey_0'])
--ALTER TABLE pdbx_serial_crystallography_sample_delivery_fixed_target ADD CONSTRAINT UNQ_pdbx_serial_crystallography_sample_delivery_fixed_target UNIQUE ( document_id, diffrn_id );
-- (derived from xsd:key[@name='pdbx_serial_crystallography_sample_delivery_injectionKey_0'])
--ALTER TABLE pdbx_serial_crystallography_sample_delivery_injection ADD CONSTRAINT UNQ_pdbx_serial_crystallography_sample_delivery_injection UNIQUE ( document_id, diffrn_id );
-- (derived from xsd:key[@name='pdbx_sifts_unp_segmentsKey_0'])
--ALTER TABLE pdbx_sifts_unp_segments ADD CONSTRAINT UNQ_pdbx_sifts_unp_segments UNIQUE ( document_id, asym_id, entity_id, instance_id, segment_id, unp_acc );
-- (derived from xsd:key[@name='pdbx_sifts_xref_dbKey_0'])
--ALTER TABLE pdbx_sifts_xref_db ADD CONSTRAINT UNQ_pdbx_sifts_xref_db UNIQUE ( document_id, asym_id, entity_id, seq_id, seq_id_ordinal );
-- (derived from xsd:key[@name='pdbx_sifts_xref_db_segmentsKey_0'])
--ALTER TABLE pdbx_sifts_xref_db_segments ADD CONSTRAINT UNQ_pdbx_sifts_xref_db_segments UNIQUE ( document_id, asym_id, entity_id, instance_id, segment_id, seq_id_end, seq_id_start, xref_db, xref_db_acc );
-- (derived from xsd:key[@name='pdbx_soln_scatterKey_0'])
--ALTER TABLE pdbx_soln_scatter ADD CONSTRAINT UNQ_pdbx_soln_scatter UNIQUE ( document_id, entry_id, id );
-- (derived from xsd:key[@name='pdbx_soln_scatter_modelKey_0'])
--ALTER TABLE pdbx_soln_scatter_model ADD CONSTRAINT UNQ_pdbx_soln_scatter_model UNIQUE ( document_id, id, scatter_id );
-- (derived from xsd:key[@name='pdbx_solvent_atom_site_mappingKey_0'])
--ALTER TABLE pdbx_solvent_atom_site_mapping ADD CONSTRAINT UNQ_pdbx_solvent_atom_site_mapping UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_solvent_infoKey_0'])
--ALTER TABLE pdbx_solvent_info ADD CONSTRAINT UNQ_pdbx_solvent_info UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_sourceKey_0'])
--ALTER TABLE pdbx_source ADD CONSTRAINT UNQ_pdbx_source UNIQUE ( document_id, src_method );
-- (derived from xsd:key[@name='pdbx_stereochemistryKey_0'])
--ALTER TABLE pdbx_stereochemistry ADD CONSTRAINT UNQ_pdbx_stereochemistry UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_struct_assemblyKey_0'])
--ALTER TABLE pdbx_struct_assembly ADD CONSTRAINT UNQ_pdbx_struct_assembly UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_struct_assembly_auth_classificationKey_0'])
--ALTER TABLE pdbx_struct_assembly_auth_classification ADD CONSTRAINT UNQ_pdbx_struct_assembly_auth_classification UNIQUE ( document_id, assembly_id );
-- (derived from xsd:key[@name='pdbx_struct_assembly_auth_evidenceKey_0'])
--ALTER TABLE pdbx_struct_assembly_auth_evidence ADD CONSTRAINT UNQ_pdbx_struct_assembly_auth_evidence UNIQUE ( document_id, assembly_id, id );
-- (derived from xsd:key[@name='pdbx_struct_assembly_auth_evidence_depositor_infoKey_0'])
--ALTER TABLE pdbx_struct_assembly_auth_evidence_depositor_info ADD CONSTRAINT UNQ_pdbx_struct_assembly_auth_evidence_depositor_info UNIQUE ( document_id, assembly_id, id );
-- (derived from xsd:key[@name='pdbx_struct_assembly_depositor_infoKey_0'])
--ALTER TABLE pdbx_struct_assembly_depositor_info ADD CONSTRAINT UNQ_pdbx_struct_assembly_depositor_info UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_struct_assembly_genKey_0'])
--ALTER TABLE pdbx_struct_assembly_gen ADD CONSTRAINT UNQ_pdbx_struct_assembly_gen UNIQUE ( document_id, assembly_id, asym_id_list, oper_expression );
-- (derived from xsd:key[@name='pdbx_struct_assembly_gen_depositor_infoKey_0'])
--ALTER TABLE pdbx_struct_assembly_gen_depositor_info ADD CONSTRAINT UNQ_pdbx_struct_assembly_gen_depositor_info UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_struct_assembly_propKey_0'])
--ALTER TABLE pdbx_struct_assembly_prop ADD CONSTRAINT UNQ_pdbx_struct_assembly_prop UNIQUE ( document_id, biol_id, type );
-- (derived from xsd:key[@name='pdbx_struct_assembly_prop_depositor_infoKey_0'])
--ALTER TABLE pdbx_struct_assembly_prop_depositor_info ADD CONSTRAINT UNQ_pdbx_struct_assembly_prop_depositor_info UNIQUE ( document_id, biol_id, type );
-- (derived from xsd:key[@name='pdbx_struct_asym_genKey_0'])
--ALTER TABLE pdbx_struct_asym_gen ADD CONSTRAINT UNQ_pdbx_struct_asym_gen UNIQUE ( document_id, entity_inst_id, oper_expression );
-- (derived from xsd:key[@name='pdbx_struct_biol_funcKey_0'])
--ALTER TABLE pdbx_struct_biol_func ADD CONSTRAINT UNQ_pdbx_struct_biol_func UNIQUE ( document_id, biol_id, id );
-- (derived from xsd:key[@name='pdbx_struct_chem_comp_diagnosticsKey_0'])
--ALTER TABLE pdbx_struct_chem_comp_diagnostics ADD CONSTRAINT UNQ_pdbx_struct_chem_comp_diagnostics UNIQUE ( document_id, ordinal );
-- (derived from xsd:key[@name='pdbx_struct_chem_comp_featureKey_0'])
--ALTER TABLE pdbx_struct_chem_comp_feature ADD CONSTRAINT UNQ_pdbx_struct_chem_comp_feature UNIQUE ( document_id, ordinal );
-- (derived from xsd:key[@name='pdbx_struct_conn_angleKey_0'])
--ALTER TABLE pdbx_struct_conn_angle ADD CONSTRAINT UNQ_pdbx_struct_conn_angle UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_struct_entity_instKey_0'])
--ALTER TABLE pdbx_struct_entity_inst ADD CONSTRAINT UNQ_pdbx_struct_entity_inst UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_struct_group_component_rangeKey_0'])
--ALTER TABLE pdbx_struct_group_component_range ADD CONSTRAINT UNQ_pdbx_struct_group_component_range UNIQUE ( document_id, ordinal );
-- (derived from xsd:key[@name='pdbx_struct_group_componentsKey_0'])
--ALTER TABLE pdbx_struct_group_components ADD CONSTRAINT UNQ_pdbx_struct_group_components UNIQUE ( document_id, ordinal );
-- (derived from xsd:key[@name='pdbx_struct_group_listKey_0'])
--ALTER TABLE pdbx_struct_group_list ADD CONSTRAINT UNQ_pdbx_struct_group_list UNIQUE ( document_id, struct_group_id );
-- (derived from xsd:key[@name='pdbx_struct_infoKey_0'])
--ALTER TABLE pdbx_struct_info ADD CONSTRAINT UNQ_pdbx_struct_info UNIQUE ( document_id, type, value );
-- (derived from xsd:key[@name='pdbx_struct_legacy_oper_listKey_0'])
--ALTER TABLE pdbx_struct_legacy_oper_list ADD CONSTRAINT UNQ_pdbx_struct_legacy_oper_list UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_struct_linkKey_0'])
--ALTER TABLE pdbx_struct_link ADD CONSTRAINT UNQ_pdbx_struct_link UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_struct_mod_residueKey_0'])
--ALTER TABLE pdbx_struct_mod_residue ADD CONSTRAINT UNQ_pdbx_struct_mod_residue UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_struct_msym_genKey_0'])
--ALTER TABLE pdbx_struct_msym_gen ADD CONSTRAINT UNQ_pdbx_struct_msym_gen UNIQUE ( document_id, entity_inst_id, msym_id, oper_expression );
-- (derived from xsd:key[@name='pdbx_struct_ncs_virus_genKey_0'])
--ALTER TABLE pdbx_struct_ncs_virus_gen ADD CONSTRAINT UNQ_pdbx_struct_ncs_virus_gen UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_struct_oper_listKey_0'])
--ALTER TABLE pdbx_struct_oper_list ADD CONSTRAINT UNQ_pdbx_struct_oper_list UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_struct_oper_list_depositor_infoKey_0'])
--ALTER TABLE pdbx_struct_oper_list_depositor_info ADD CONSTRAINT UNQ_pdbx_struct_oper_list_depositor_info UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_struct_pack_genKey_0'])
--ALTER TABLE pdbx_struct_pack_gen ADD CONSTRAINT UNQ_pdbx_struct_pack_gen UNIQUE ( document_id, asym_id, id, symmetry );
-- (derived from xsd:key[@name='pdbx_struct_ref_seq_deletionKey_0'])
--ALTER TABLE pdbx_struct_ref_seq_deletion ADD CONSTRAINT UNQ_pdbx_struct_ref_seq_deletion UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_struct_ref_seq_depositor_infoKey_0'])
--ALTER TABLE pdbx_struct_ref_seq_depositor_info ADD CONSTRAINT UNQ_pdbx_struct_ref_seq_depositor_info UNIQUE ( document_id, ref_id );
-- (derived from xsd:key[@name='pdbx_struct_ref_seq_dif_depositor_infoKey_0'])
--ALTER TABLE pdbx_struct_ref_seq_dif_depositor_info ADD CONSTRAINT UNQ_pdbx_struct_ref_seq_dif_depositor_info UNIQUE ( document_id, ordinal );
-- (derived from xsd:key[@name='pdbx_struct_ref_seq_featureKey_0'])
--ALTER TABLE pdbx_struct_ref_seq_feature ADD CONSTRAINT UNQ_pdbx_struct_ref_seq_feature UNIQUE ( document_id, feature_id );
-- (derived from xsd:key[@name='pdbx_struct_ref_seq_feature_propKey_0'])
--ALTER TABLE pdbx_struct_ref_seq_feature_prop ADD CONSTRAINT UNQ_pdbx_struct_ref_seq_feature_prop UNIQUE ( document_id, feature_id, property_id );
-- (derived from xsd:key[@name='pdbx_struct_ref_seq_insertionKey_0'])
--ALTER TABLE pdbx_struct_ref_seq_insertion ADD CONSTRAINT UNQ_pdbx_struct_ref_seq_insertion UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_struct_sheet_hbondKey_0'])
--ALTER TABLE pdbx_struct_sheet_hbond ADD CONSTRAINT UNQ_pdbx_struct_sheet_hbond UNIQUE ( document_id, range_id_1, range_id_2, sheet_id );
-- (derived from xsd:key[@name='pdbx_struct_special_symmetryKey_0'])
--ALTER TABLE pdbx_struct_special_symmetry ADD CONSTRAINT UNQ_pdbx_struct_special_symmetry UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_sugar_phosphate_geometryKey_0'])
--ALTER TABLE pdbx_sugar_phosphate_geometry ADD CONSTRAINT UNQ_pdbx_sugar_phosphate_geometry UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_summary_flagsKey_0'])
--ALTER TABLE pdbx_summary_flags ADD CONSTRAINT UNQ_pdbx_summary_flags UNIQUE ( document_id, entry_id, flag_id );
-- (derived from xsd:key[@name='pdbx_supporting_exp_data_setKey_0'])
--ALTER TABLE pdbx_supporting_exp_data_set ADD CONSTRAINT UNQ_pdbx_supporting_exp_data_set UNIQUE ( document_id, ordinal );
-- (derived from xsd:key[@name='pdbx_tableinfoKey_0'])
--ALTER TABLE pdbx_tableinfo ADD CONSTRAINT UNQ_pdbx_tableinfo UNIQUE ( document_id, tablename );
-- (derived from xsd:key[@name='pdbx_trna_infoKey_0'])
--ALTER TABLE pdbx_trna_info ADD CONSTRAINT UNQ_pdbx_trna_info UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_unobs_or_zero_occ_atomsKey_0'])
--ALTER TABLE pdbx_unobs_or_zero_occ_atoms ADD CONSTRAINT UNQ_pdbx_unobs_or_zero_occ_atoms UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_unobs_or_zero_occ_residuesKey_0'])
--ALTER TABLE pdbx_unobs_or_zero_occ_residues ADD CONSTRAINT UNQ_pdbx_unobs_or_zero_occ_residues UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_unpairKey_0'])
--ALTER TABLE pdbx_unpair ADD CONSTRAINT UNQ_pdbx_unpair UNIQUE ( document_id, chain_id );
-- (derived from xsd:key[@name='pdbx_val_angleKey_0'])
--ALTER TABLE pdbx_val_angle ADD CONSTRAINT UNQ_pdbx_val_angle UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_val_bondKey_0'])
--ALTER TABLE pdbx_val_bond ADD CONSTRAINT UNQ_pdbx_val_bond UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_val_chiralKey_0'])
--ALTER TABLE pdbx_val_chiral ADD CONSTRAINT UNQ_pdbx_val_chiral UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_val_contactKey_0'])
--ALTER TABLE pdbx_val_contact ADD CONSTRAINT UNQ_pdbx_val_contact UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_val_sym_contactKey_0'])
--ALTER TABLE pdbx_val_sym_contact ADD CONSTRAINT UNQ_pdbx_val_sym_contact UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_validate_chiralKey_0'])
--ALTER TABLE pdbx_validate_chiral ADD CONSTRAINT UNQ_pdbx_validate_chiral UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_validate_close_contactKey_0'])
--ALTER TABLE pdbx_validate_close_contact ADD CONSTRAINT UNQ_pdbx_validate_close_contact UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_validate_main_chain_planeKey_0'])
--ALTER TABLE pdbx_validate_main_chain_plane ADD CONSTRAINT UNQ_pdbx_validate_main_chain_plane UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_validate_peptide_omegaKey_0'])
--ALTER TABLE pdbx_validate_peptide_omega ADD CONSTRAINT UNQ_pdbx_validate_peptide_omega UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_validate_planesKey_0'])
--ALTER TABLE pdbx_validate_planes ADD CONSTRAINT UNQ_pdbx_validate_planes UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_validate_planes_atomKey_0'])
--ALTER TABLE pdbx_validate_planes_atom ADD CONSTRAINT UNQ_pdbx_validate_planes_atom UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_validate_polymer_linkageKey_0'])
--ALTER TABLE pdbx_validate_polymer_linkage ADD CONSTRAINT UNQ_pdbx_validate_polymer_linkage UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_validate_rmsd_angleKey_0'])
--ALTER TABLE pdbx_validate_rmsd_angle ADD CONSTRAINT UNQ_pdbx_validate_rmsd_angle UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_validate_rmsd_bondKey_0'])
--ALTER TABLE pdbx_validate_rmsd_bond ADD CONSTRAINT UNQ_pdbx_validate_rmsd_bond UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_validate_symm_contactKey_0'])
--ALTER TABLE pdbx_validate_symm_contact ADD CONSTRAINT UNQ_pdbx_validate_symm_contact UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_validate_torsionKey_0'])
--ALTER TABLE pdbx_validate_torsion ADD CONSTRAINT UNQ_pdbx_validate_torsion UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='pdbx_versionKey_0'])
--ALTER TABLE pdbx_version ADD CONSTRAINT UNQ_pdbx_version UNIQUE ( document_id, entry_id, major_version, minor_version, revision_type );
-- (derived from xsd:key[@name='pdbx_view_categoryKey_0'])
--ALTER TABLE pdbx_view_category ADD CONSTRAINT UNQ_pdbx_view_category UNIQUE ( document_id, category_id );
-- (derived from xsd:key[@name='pdbx_view_category_groupKey_0'])
--ALTER TABLE pdbx_view_category_group ADD CONSTRAINT UNQ_pdbx_view_category_group UNIQUE ( document_id, view_group_id );
-- (derived from xsd:key[@name='pdbx_view_itemKey_0'])
--ALTER TABLE pdbx_view_item ADD CONSTRAINT UNQ_pdbx_view_item UNIQUE ( document_id, item_name );
-- (derived from xsd:key[@name='pdbx_virtual_angleKey_0'])
--ALTER TABLE pdbx_virtual_angle ADD CONSTRAINT UNQ_pdbx_virtual_angle UNIQUE ( document_id, atom_site_id_1, atom_site_id_2, atom_site_id_3, model_id, site_symmetry_1, site_symmetry_2, site_symmetry_3 );
-- (derived from xsd:key[@name='pdbx_virtual_bondKey_0'])
--ALTER TABLE pdbx_virtual_bond ADD CONSTRAINT UNQ_pdbx_virtual_bond UNIQUE ( document_id, atom_site_id_1, atom_site_id_2, model_id, site_symmetry_1, site_symmetry_2 );
-- (derived from xsd:key[@name='pdbx_virtual_torsionKey_0'])
--ALTER TABLE pdbx_virtual_torsion ADD CONSTRAINT UNQ_pdbx_virtual_torsion UNIQUE ( document_id, atom_site_id_1, atom_site_id_2, atom_site_id_3, atom_site_id_4, model_id, site_symmetry_1, site_symmetry_2, site_symmetry_3, site_symmetry_4 );
-- (derived from xsd:key[@name='pdbx_xplor_fileKey_0'])
--ALTER TABLE pdbx_xplor_file ADD CONSTRAINT UNQ_pdbx_xplor_file UNIQUE ( document_id, pdbx_refine_id, serial_no );
-- (derived from xsd:key[@name='phasingKey_0'])
--ALTER TABLE phasing ADD CONSTRAINT UNQ_phasing UNIQUE ( document_id, method );
-- (derived from xsd:key[@name='phasing_MADKey_0'])
--ALTER TABLE "phasing_MAD" ADD CONSTRAINT UNQ_phasing_MAD UNIQUE ( document_id, entry_id );
-- (derived from xsd:key[@name='phasing_MAD_clustKey_0'])
--ALTER TABLE "phasing_MAD_clust" ADD CONSTRAINT UNQ_phasing_MAD_clust UNIQUE ( document_id, expt_id, id );
-- (derived from xsd:key[@name='phasing_MAD_exptKey_0'])
--ALTER TABLE "phasing_MAD_expt" ADD CONSTRAINT UNQ_phasing_MAD_expt UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='phasing_MAD_ratioKey_0'])
--ALTER TABLE "phasing_MAD_ratio" ADD CONSTRAINT UNQ_phasing_MAD_ratio UNIQUE ( document_id, clust_id, expt_id, wavelength_1, wavelength_2 );
-- (derived from xsd:key[@name='phasing_MAD_setKey_0'])
--ALTER TABLE "phasing_MAD_set" ADD CONSTRAINT UNQ_phasing_MAD_set UNIQUE ( document_id, clust_id, expt_id, set_id, wavelength );
-- (derived from xsd:key[@name='phasing_MIRKey_0'])
--ALTER TABLE "phasing_MIR" ADD CONSTRAINT UNQ_phasing_MIR UNIQUE ( document_id, entry_id );
-- (derived from xsd:key[@name='phasing_MIR_derKey_0'])
--ALTER TABLE "phasing_MIR_der" ADD CONSTRAINT UNQ_phasing_MIR_der UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='phasing_MIR_der_reflnKey_0'])
--ALTER TABLE "phasing_MIR_der_refln" ADD CONSTRAINT UNQ_phasing_MIR_der_refln UNIQUE ( document_id, der_id, index_h, index_k, index_l, set_id );
-- (derived from xsd:key[@name='phasing_MIR_der_shellKey_0'])
--ALTER TABLE "phasing_MIR_der_shell" ADD CONSTRAINT UNQ_phasing_MIR_der_shell UNIQUE ( document_id, d_res_high, d_res_low, der_id );
-- (derived from xsd:key[@name='phasing_MIR_der_siteKey_0'])
--ALTER TABLE "phasing_MIR_der_site" ADD CONSTRAINT UNQ_phasing_MIR_der_site UNIQUE ( document_id, der_id, id );
-- (derived from xsd:key[@name='phasing_MIR_shellKey_0'])
--ALTER TABLE "phasing_MIR_shell" ADD CONSTRAINT UNQ_phasing_MIR_shell UNIQUE ( document_id, d_res_high, d_res_low );
-- (derived from xsd:key[@name='phasing_averagingKey_0'])
--ALTER TABLE phasing_averaging ADD CONSTRAINT UNQ_phasing_averaging UNIQUE ( document_id, entry_id );
-- (derived from xsd:key[@name='phasing_isomorphousKey_0'])
--ALTER TABLE phasing_isomorphous ADD CONSTRAINT UNQ_phasing_isomorphous UNIQUE ( document_id, entry_id );
-- (derived from xsd:key[@name='phasing_setKey_0'])
--ALTER TABLE phasing_set ADD CONSTRAINT UNQ_phasing_set UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='phasing_set_reflnKey_0'])
--ALTER TABLE phasing_set_refln ADD CONSTRAINT UNQ_phasing_set_refln UNIQUE ( document_id, index_h, index_k, index_l, set_id );
-- (derived from xsd:key[@name='publKey_0'])
--ALTER TABLE publ ADD CONSTRAINT UNQ_publ UNIQUE ( document_id, entry_id );
-- (derived from xsd:key[@name='publ_authorKey_0'])
--ALTER TABLE publ_author ADD CONSTRAINT UNQ_publ_author UNIQUE ( document_id, name );
-- (derived from xsd:key[@name='publ_bodyKey_0'])
--ALTER TABLE publ_body ADD CONSTRAINT UNQ_publ_body UNIQUE ( document_id, element, label );
-- (derived from xsd:key[@name='publ_manuscript_inclKey_0'])
--ALTER TABLE publ_manuscript_incl ADD CONSTRAINT UNQ_publ_manuscript_incl UNIQUE ( document_id, entry_id );
-- (derived from xsd:key[@name='refineKey_0'])
--ALTER TABLE refine ADD CONSTRAINT UNQ_refine UNIQUE ( document_id, entry_id, pdbx_refine_id );
-- (derived from xsd:key[@name='refine_B_isoKey_0'])
--ALTER TABLE "refine_B_iso" ADD CONSTRAINT UNQ_refine_B_iso UNIQUE ( document_id, class, pdbx_refine_id );
-- (derived from xsd:key[@name='refine_analyzeKey_0'])
--ALTER TABLE refine_analyze ADD CONSTRAINT UNQ_refine_analyze UNIQUE ( document_id, entry_id, pdbx_refine_id );
-- (derived from xsd:key[@name='refine_funct_minimizedKey_0'])
--ALTER TABLE refine_funct_minimized ADD CONSTRAINT UNQ_refine_funct_minimized UNIQUE ( document_id, pdbx_refine_id, type );
-- (derived from xsd:key[@name='refine_histKey_0'])
--ALTER TABLE refine_hist ADD CONSTRAINT UNQ_refine_hist UNIQUE ( document_id, cycle_id, pdbx_refine_id );
-- (derived from xsd:key[@name='refine_ls_classKey_0'])
--ALTER TABLE refine_ls_class ADD CONSTRAINT UNQ_refine_ls_class UNIQUE ( document_id, code );
-- (derived from xsd:key[@name='refine_ls_restrKey_0'])
--ALTER TABLE refine_ls_restr ADD CONSTRAINT UNQ_refine_ls_restr UNIQUE ( document_id, pdbx_refine_id, type );
-- (derived from xsd:key[@name='refine_ls_restr_ncsKey_0'])
--ALTER TABLE refine_ls_restr_ncs ADD CONSTRAINT UNQ_refine_ls_restr_ncs UNIQUE ( document_id, pdbx_ordinal );
-- (derived from xsd:key[@name='refine_ls_restr_typeKey_0'])
--ALTER TABLE refine_ls_restr_type ADD CONSTRAINT UNQ_refine_ls_restr_type UNIQUE ( document_id, type );
-- (derived from xsd:key[@name='refine_ls_shellKey_0'])
--ALTER TABLE refine_ls_shell ADD CONSTRAINT UNQ_refine_ls_shell UNIQUE ( document_id, d_res_high, pdbx_refine_id );
-- (derived from xsd:key[@name='refine_occupancyKey_0'])
--ALTER TABLE refine_occupancy ADD CONSTRAINT UNQ_refine_occupancy UNIQUE ( document_id, class, pdbx_refine_id );
-- (derived from xsd:key[@name='reflnKey_0'])
--ALTER TABLE refln ADD CONSTRAINT UNQ_refln UNIQUE ( document_id, index_h, index_k, index_l );
-- (derived from xsd:key[@name='refln_sys_absKey_0'])
--ALTER TABLE refln_sys_abs ADD CONSTRAINT UNQ_refln_sys_abs UNIQUE ( document_id, index_h, index_k, index_l );
-- (derived from xsd:key[@name='reflnsKey_0'])
--ALTER TABLE reflns ADD CONSTRAINT UNQ_reflns UNIQUE ( document_id, pdbx_ordinal );
-- (derived from xsd:key[@name='reflns_classKey_0'])
--ALTER TABLE reflns_class ADD CONSTRAINT UNQ_reflns_class UNIQUE ( document_id, code );
-- (derived from xsd:key[@name='reflns_scaleKey_0'])
--ALTER TABLE reflns_scale ADD CONSTRAINT UNQ_reflns_scale UNIQUE ( document_id, group_code );
-- (derived from xsd:key[@name='reflns_shellKey_0'])
--ALTER TABLE reflns_shell ADD CONSTRAINT UNQ_reflns_shell UNIQUE ( document_id, pdbx_ordinal );
-- (derived from xsd:key[@name='softwareKey_0'])
--ALTER TABLE software ADD CONSTRAINT UNQ_software UNIQUE ( document_id, pdbx_ordinal );
-- (derived from xsd:key[@name='space_groupKey_0'])
--ALTER TABLE space_group ADD CONSTRAINT UNQ_space_group UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='space_group_symopKey_0'])
--ALTER TABLE space_group_symop ADD CONSTRAINT UNQ_space_group_symop UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='structKey_0'])
--ALTER TABLE struct ADD CONSTRAINT UNQ_struct UNIQUE ( document_id, entry_id );
-- (derived from xsd:key[@name='struct_asymKey_0'])
--ALTER TABLE struct_asym ADD CONSTRAINT UNQ_struct_asym UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='struct_biolKey_0'])
--ALTER TABLE struct_biol ADD CONSTRAINT UNQ_struct_biol UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='struct_biol_genKey_0'])
--ALTER TABLE struct_biol_gen ADD CONSTRAINT UNQ_struct_biol_gen UNIQUE ( document_id, asym_id, biol_id, symmetry );
-- (derived from xsd:key[@name='struct_biol_keywordsKey_0'])
--ALTER TABLE struct_biol_keywords ADD CONSTRAINT UNQ_struct_biol_keywords UNIQUE ( document_id, biol_id, text );
-- (derived from xsd:key[@name='struct_biol_viewKey_0'])
--ALTER TABLE struct_biol_view ADD CONSTRAINT UNQ_struct_biol_view UNIQUE ( document_id, biol_id, id );
-- (derived from xsd:key[@name='struct_confKey_0'])
--ALTER TABLE struct_conf ADD CONSTRAINT UNQ_struct_conf UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='struct_conf_typeKey_0'])
--ALTER TABLE struct_conf_type ADD CONSTRAINT UNQ_struct_conf_type UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='struct_connKey_0'])
--ALTER TABLE struct_conn ADD CONSTRAINT UNQ_struct_conn UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='struct_conn_typeKey_0'])
--ALTER TABLE struct_conn_type ADD CONSTRAINT UNQ_struct_conn_type UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='struct_keywordsKey_0'])
--ALTER TABLE struct_keywords ADD CONSTRAINT UNQ_struct_keywords UNIQUE ( document_id, entry_id );
-- (derived from xsd:key[@name='struct_mon_detailsKey_0'])
--ALTER TABLE struct_mon_details ADD CONSTRAINT UNQ_struct_mon_details UNIQUE ( document_id, entry_id );
-- (derived from xsd:key[@name='struct_mon_nuclKey_0'])
--ALTER TABLE struct_mon_nucl ADD CONSTRAINT UNQ_struct_mon_nucl UNIQUE ( document_id, label_alt_id, label_asym_id, label_comp_id, label_seq_id );
-- (derived from xsd:key[@name='struct_mon_protKey_0'])
--ALTER TABLE struct_mon_prot ADD CONSTRAINT UNQ_struct_mon_prot UNIQUE ( document_id, label_alt_id, label_asym_id, label_comp_id, label_seq_id );
-- (derived from xsd:key[@name='struct_mon_prot_cisKey_0'])
--ALTER TABLE struct_mon_prot_cis ADD CONSTRAINT UNQ_struct_mon_prot_cis UNIQUE ( document_id, pdbx_id );
-- (derived from xsd:key[@name='struct_ncs_domKey_0'])
--ALTER TABLE struct_ncs_dom ADD CONSTRAINT UNQ_struct_ncs_dom UNIQUE ( document_id, id, pdbx_ens_id );
-- (derived from xsd:key[@name='struct_ncs_dom_limKey_0'])
--ALTER TABLE struct_ncs_dom_lim ADD CONSTRAINT UNQ_struct_ncs_dom_lim UNIQUE ( document_id, dom_id, pdbx_component_id, pdbx_ens_id );
-- (derived from xsd:key[@name='struct_ncs_ensKey_0'])
--ALTER TABLE struct_ncs_ens ADD CONSTRAINT UNQ_struct_ncs_ens UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='struct_ncs_ens_genKey_0'])
--ALTER TABLE struct_ncs_ens_gen ADD CONSTRAINT UNQ_struct_ncs_ens_gen UNIQUE ( document_id, dom_id_1, dom_id_2, ens_id, oper_id );
-- (derived from xsd:key[@name='struct_ncs_operKey_0'])
--ALTER TABLE struct_ncs_oper ADD CONSTRAINT UNQ_struct_ncs_oper UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='struct_refKey_0'])
--ALTER TABLE struct_ref ADD CONSTRAINT UNQ_struct_ref UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='struct_ref_seqKey_0'])
--ALTER TABLE struct_ref_seq ADD CONSTRAINT UNQ_struct_ref_seq UNIQUE ( document_id, align_id );
-- (derived from xsd:key[@name='struct_ref_seq_difKey_0'])
--ALTER TABLE struct_ref_seq_dif ADD CONSTRAINT UNQ_struct_ref_seq_dif UNIQUE ( document_id, pdbx_ordinal );
-- (derived from xsd:key[@name='struct_sheetKey_0'])
--ALTER TABLE struct_sheet ADD CONSTRAINT UNQ_struct_sheet UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='struct_sheet_hbondKey_0'])
--ALTER TABLE struct_sheet_hbond ADD CONSTRAINT UNQ_struct_sheet_hbond UNIQUE ( document_id, range_id_1, range_id_2, sheet_id );
-- (derived from xsd:key[@name='struct_sheet_orderKey_0'])
--ALTER TABLE struct_sheet_order ADD CONSTRAINT UNQ_struct_sheet_order UNIQUE ( document_id, range_id_1, range_id_2, sheet_id );
-- (derived from xsd:key[@name='struct_sheet_rangeKey_0'])
--ALTER TABLE struct_sheet_range ADD CONSTRAINT UNQ_struct_sheet_range UNIQUE ( document_id, id, sheet_id );
-- (derived from xsd:key[@name='struct_sheet_topologyKey_0'])
--ALTER TABLE struct_sheet_topology ADD CONSTRAINT UNQ_struct_sheet_topology UNIQUE ( document_id, range_id_1, range_id_2, sheet_id );
-- (derived from xsd:key[@name='struct_siteKey_0'])
--ALTER TABLE struct_site ADD CONSTRAINT UNQ_struct_site UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='struct_site_genKey_0'])
--ALTER TABLE struct_site_gen ADD CONSTRAINT UNQ_struct_site_gen UNIQUE ( document_id, id, site_id );
-- (derived from xsd:key[@name='struct_site_keywordsKey_0'])
--ALTER TABLE struct_site_keywords ADD CONSTRAINT UNQ_struct_site_keywords UNIQUE ( document_id, site_id, text );
-- (derived from xsd:key[@name='struct_site_viewKey_0'])
--ALTER TABLE struct_site_view ADD CONSTRAINT UNQ_struct_site_view UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='symmetryKey_0'])
--ALTER TABLE symmetry ADD CONSTRAINT UNQ_symmetry UNIQUE ( document_id, entry_id );
-- (derived from xsd:key[@name='symmetry_equivKey_0'])
--ALTER TABLE symmetry_equiv ADD CONSTRAINT UNQ_symmetry_equiv UNIQUE ( document_id, id );
-- (derived from xsd:key[@name='valence_paramKey_0'])
--ALTER TABLE valence_param ADD CONSTRAINT UNQ_valence_param UNIQUE ( document_id, atom_1, atom_1_valence, atom_2, atom_2_valence );
-- (derived from xsd:key[@name='valence_refKey_0'])
--ALTER TABLE valence_ref ADD CONSTRAINT UNQ_valence_ref UNIQUE ( document_id, id );
-- (derived from xsd:unique[@name='struct_asymUnique_1'])
--ALTER TABLE struct_asym ADD CONSTRAINT UNQ_struct_asym UNIQUE ( document_id, entity_id, id );
-- (derived from xsd:keyref[@name='array_structureKeyref_0_0_0_0'])
--ALTER TABLE array_data ADD CONSTRAINT KR_array_structureKeyref_0_0_0_0 FOREIGN KEY ( array_id ) REFERENCES array_structure ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='array_structureKeyref_0_0_1_0'])
--ALTER TABLE array_intensities ADD CONSTRAINT KR_array_structureKeyref_0_0_1_0 FOREIGN KEY ( array_id ) REFERENCES array_structure ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='array_structureKeyref_0_0_2_0'])
--ALTER TABLE array_structure_list ADD CONSTRAINT KR_array_structureKeyref_0_0_2_0 FOREIGN KEY ( array_id ) REFERENCES array_structure ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='array_structureKeyref_0_0_3_0'])
--ALTER TABLE array_structure_list_section ADD CONSTRAINT KR_array_structureKeyref_0_0_3_0 FOREIGN KEY ( array_id ) REFERENCES array_structure ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='array_structureKeyref_0_0_4_0'])
--ALTER TABLE pdbx_diffrn_detector_panel_mapping ADD CONSTRAINT KR_array_structureKeyref_0_0_4_0 FOREIGN KEY ( array_id ) REFERENCES array_structure ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='atom_sites_altKeyref_0_0_0_0'])
--ALTER TABLE atom_sites_alt_gen ADD CONSTRAINT KR_atom_sites_altKeyref_0_0_0_0 FOREIGN KEY ( alt_id ) REFERENCES atom_sites_alt ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='atom_sites_altKeyref_0_0_1_0'])
--ALTER TABLE pdbx_atom_site_aniso_tls ADD CONSTRAINT KR_atom_sites_altKeyref_0_0_1_0 FOREIGN KEY ( label_alt_id ) REFERENCES atom_sites_alt ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='atom_sites_alt_ensKeyref_0_0_0_0'])
--ALTER TABLE atom_sites_alt_gen ADD CONSTRAINT KR_atom_sites_alt_ensKeyref_0_0_0_0 FOREIGN KEY ( ens_id ) REFERENCES atom_sites_alt_ens ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='atom_typeKeyref_0_0_0_0'])
--ALTER TABLE atom_site ADD CONSTRAINT KR_atom_typeKeyref_0_0_0_0 FOREIGN KEY ( type_symbol ) REFERENCES atom_type ( symbol ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='atom_typeKeyref_0_0_1_0'])
--ALTER TABLE atom_site_anisotrop ADD CONSTRAINT KR_atom_typeKeyref_0_0_1_0 FOREIGN KEY ( type_symbol ) REFERENCES atom_type ( symbol ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='atom_typeKeyref_0_0_2_0'])
--ALTER TABLE chemical_conn_atom ADD CONSTRAINT KR_atom_typeKeyref_0_0_2_0 FOREIGN KEY ( type_symbol ) REFERENCES atom_type ( symbol ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='auditKeyref_0_0_0_0'])
--ALTER TABLE pdbx_audit ADD CONSTRAINT KR_auditKeyref_0_0_0_0 FOREIGN KEY ( current_version ) REFERENCES audit ( revision_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='chem_compKeyref_0_0_0_0'])
--ALTER TABLE atom_site ADD CONSTRAINT KR_chem_compKeyref_0_0_0_0 FOREIGN KEY ( label_comp_id ) REFERENCES chem_comp ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='chem_compKeyref_0_0_1_0'])
--ALTER TABLE chem_comp_atom ADD CONSTRAINT KR_chem_compKeyref_0_0_1_0 FOREIGN KEY ( comp_id ) REFERENCES chem_comp ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='chem_compKeyref_0_0_2_0'])
--ALTER TABLE chem_comp_bond ADD CONSTRAINT KR_chem_compKeyref_0_0_2_0 FOREIGN KEY ( comp_id ) REFERENCES chem_comp ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='chem_compKeyref_0_0_3_0'])
--ALTER TABLE chem_comp_chir ADD CONSTRAINT KR_chem_compKeyref_0_0_3_0 FOREIGN KEY ( comp_id ) REFERENCES chem_comp ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='chem_compKeyref_0_0_4_0'])
--ALTER TABLE chem_comp_chir_atom ADD CONSTRAINT KR_chem_compKeyref_0_0_4_0 FOREIGN KEY ( comp_id ) REFERENCES chem_comp ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='chem_compKeyref_0_0_5_0'])
--ALTER TABLE chem_comp_plane ADD CONSTRAINT KR_chem_compKeyref_0_0_5_0 FOREIGN KEY ( comp_id ) REFERENCES chem_comp ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='chem_compKeyref_0_0_6_0'])
--ALTER TABLE chem_comp_plane_atom ADD CONSTRAINT KR_chem_compKeyref_0_0_6_0 FOREIGN KEY ( comp_id ) REFERENCES chem_comp ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='chem_compKeyref_0_0_7_0'])
--ALTER TABLE entity_poly_seq ADD CONSTRAINT KR_chem_compKeyref_0_0_7_0 FOREIGN KEY ( mon_id ) REFERENCES chem_comp ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='chem_compKeyref_0_0_8_0'])
--ALTER TABLE pdbx_chem_comp_atom_related ADD CONSTRAINT KR_chem_compKeyref_0_0_8_0 FOREIGN KEY ( comp_id ) REFERENCES chem_comp ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='chem_compKeyref_0_0_9_0'])
--ALTER TABLE pdbx_chem_comp_audit ADD CONSTRAINT KR_chem_compKeyref_0_0_9_0 FOREIGN KEY ( comp_id ) REFERENCES chem_comp ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='chem_compKeyref_0_0_10_0'])
--ALTER TABLE pdbx_chem_comp_descriptor ADD CONSTRAINT KR_chem_compKeyref_0_0_10_0 FOREIGN KEY ( comp_id ) REFERENCES chem_comp ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='chem_compKeyref_0_0_11_0'])
--ALTER TABLE pdbx_chem_comp_feature ADD CONSTRAINT KR_chem_compKeyref_0_0_11_0 FOREIGN KEY ( comp_id ) REFERENCES chem_comp ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='chem_compKeyref_0_0_12_0'])
--ALTER TABLE pdbx_chem_comp_identifier ADD CONSTRAINT KR_chem_compKeyref_0_0_12_0 FOREIGN KEY ( comp_id ) REFERENCES chem_comp ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='chem_compKeyref_0_0_13_0'])
--ALTER TABLE pdbx_chem_comp_import ADD CONSTRAINT KR_chem_compKeyref_0_0_13_0 FOREIGN KEY ( comp_id ) REFERENCES chem_comp ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='chem_compKeyref_0_0_14_0'])
--ALTER TABLE pdbx_chem_comp_nonstandard ADD CONSTRAINT KR_chem_compKeyref_0_0_14_0 FOREIGN KEY ( comp_id ) REFERENCES chem_comp ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='chem_compKeyref_0_0_15_0'])
--ALTER TABLE pdbx_chem_comp_pcm ADD CONSTRAINT KR_chem_compKeyref_0_0_15_0 FOREIGN KEY ( comp_id ) REFERENCES chem_comp ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='chem_compKeyref_0_0_16_0'])
--ALTER TABLE pdbx_chem_comp_related ADD CONSTRAINT KR_chem_compKeyref_0_0_16_0 FOREIGN KEY ( comp_id ) REFERENCES chem_comp ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='chem_compKeyref_0_0_17_0'])
--ALTER TABLE pdbx_chem_comp_subcomponent_entity_list ADD CONSTRAINT KR_chem_compKeyref_0_0_17_0 FOREIGN KEY ( parent_comp_id ) REFERENCES chem_comp ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='chem_compKeyref_0_0_18_0'])
--ALTER TABLE pdbx_chem_comp_synonyms ADD CONSTRAINT KR_chem_compKeyref_0_0_18_0 FOREIGN KEY ( comp_id ) REFERENCES chem_comp ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='chem_compKeyref_0_0_19_0'])
--ALTER TABLE pdbx_distant_solvent_atoms ADD CONSTRAINT KR_chem_compKeyref_0_0_19_0 FOREIGN KEY ( auth_comp_id ) REFERENCES chem_comp ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='chem_compKeyref_0_0_20_0'])
--ALTER TABLE pdbx_entity_branch_list ADD CONSTRAINT KR_chem_compKeyref_0_0_20_0 FOREIGN KEY ( comp_id ) REFERENCES chem_comp ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='chem_compKeyref_0_0_21_0'])
--ALTER TABLE pdbx_unobs_or_zero_occ_atoms ADD CONSTRAINT KR_chem_compKeyref_0_0_21_0 FOREIGN KEY ( auth_comp_id ) REFERENCES chem_comp ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='chem_compKeyref_0_0_22_0'])
--ALTER TABLE pdbx_unobs_or_zero_occ_residues ADD CONSTRAINT KR_chem_compKeyref_0_0_22_0 FOREIGN KEY ( auth_comp_id ) REFERENCES chem_comp ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='chem_comp_atomKeyref_0_0_0_0'])
--ALTER TABLE chem_comp_angle ADD CONSTRAINT KR_chem_comp_atomKeyref_0_0_0_0_0 FOREIGN KEY ( atom_id_1 ) REFERENCES chem_comp_atom ( atom_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='chem_comp_atomKeyref_0_0_0_0'])
--ALTER TABLE chem_comp_angle ADD CONSTRAINT KR_chem_comp_atomKeyref_0_0_0_0_1 FOREIGN KEY ( comp_id ) REFERENCES chem_comp_atom ( comp_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='chem_comp_atomKeyref_0_0_1_0'])
--ALTER TABLE chem_comp_bond ADD CONSTRAINT KR_chem_comp_atomKeyref_0_0_1_0_0 FOREIGN KEY ( atom_id_1 ) REFERENCES chem_comp_atom ( atom_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='chem_comp_atomKeyref_0_0_1_0'])
--ALTER TABLE chem_comp_bond ADD CONSTRAINT KR_chem_comp_atomKeyref_0_0_1_0_1 FOREIGN KEY ( comp_id ) REFERENCES chem_comp_atom ( comp_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='chem_comp_atomKeyref_0_0_1_1'])
--ALTER TABLE chem_comp_bond ADD CONSTRAINT KR_chem_comp_atomKeyref_0_0_1_1_0 FOREIGN KEY ( atom_id_2 ) REFERENCES chem_comp_atom ( atom_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='chem_comp_atomKeyref_0_0_1_1'])
--ALTER TABLE chem_comp_bond ADD CONSTRAINT KR_chem_comp_atomKeyref_0_0_1_1_1 FOREIGN KEY ( comp_id ) REFERENCES chem_comp_atom ( comp_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='chem_comp_atomKeyref_0_0_2_0'])
--ALTER TABLE chem_comp_tor ADD CONSTRAINT KR_chem_comp_atomKeyref_0_0_2_0_0 FOREIGN KEY ( atom_id_1 ) REFERENCES chem_comp_atom ( atom_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='chem_comp_atomKeyref_0_0_2_0'])
--ALTER TABLE chem_comp_tor ADD CONSTRAINT KR_chem_comp_atomKeyref_0_0_2_0_1 FOREIGN KEY ( comp_id ) REFERENCES chem_comp_atom ( comp_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='chem_comp_atomKeyref_0_0_3_0'])
--ALTER TABLE pdbx_chem_comp_atom_feature ADD CONSTRAINT KR_chem_comp_atomKeyref_0_0_3_0_0 FOREIGN KEY ( atom_id ) REFERENCES chem_comp_atom ( atom_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='chem_comp_atomKeyref_0_0_3_0'])
--ALTER TABLE pdbx_chem_comp_atom_feature ADD CONSTRAINT KR_chem_comp_atomKeyref_0_0_3_0_1 FOREIGN KEY ( comp_id ) REFERENCES chem_comp_atom ( comp_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='chem_linkKeyref_0_0_0_0'])
--ALTER TABLE chem_comp_link ADD CONSTRAINT KR_chem_linkKeyref_0_0_0_0 FOREIGN KEY ( link_id ) REFERENCES chem_link ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='chem_linkKeyref_0_0_1_0'])
--ALTER TABLE chem_link_angle ADD CONSTRAINT KR_chem_linkKeyref_0_0_1_0 FOREIGN KEY ( link_id ) REFERENCES chem_link ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='chem_linkKeyref_0_0_2_0'])
--ALTER TABLE chem_link_bond ADD CONSTRAINT KR_chem_linkKeyref_0_0_2_0 FOREIGN KEY ( link_id ) REFERENCES chem_link ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='chem_linkKeyref_0_0_3_0'])
--ALTER TABLE chem_link_chir ADD CONSTRAINT KR_chem_linkKeyref_0_0_3_0 FOREIGN KEY ( link_id ) REFERENCES chem_link ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='chem_linkKeyref_0_0_4_0'])
--ALTER TABLE chem_link_plane ADD CONSTRAINT KR_chem_linkKeyref_0_0_4_0 FOREIGN KEY ( link_id ) REFERENCES chem_link ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='chem_linkKeyref_0_0_5_0'])
--ALTER TABLE chem_link_tor ADD CONSTRAINT KR_chem_linkKeyref_0_0_5_0 FOREIGN KEY ( link_id ) REFERENCES chem_link ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='chem_linkKeyref_0_0_6_0'])
--ALTER TABLE entity_link ADD CONSTRAINT KR_chem_linkKeyref_0_0_6_0 FOREIGN KEY ( link_id ) REFERENCES chem_link ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='chemical_conn_atomKeyref_0_0_0_0'])
--ALTER TABLE chemical_conn_bond ADD CONSTRAINT KR_chemical_conn_atomKeyref_0_0_0_0 FOREIGN KEY ( atom_1 ) REFERENCES chemical_conn_atom ( number ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='chemical_conn_atomKeyref_0_0_0_1'])
--ALTER TABLE chemical_conn_bond ADD CONSTRAINT KR_chemical_conn_atomKeyref_0_0_0_1 FOREIGN KEY ( atom_2 ) REFERENCES chemical_conn_atom ( number ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='citationKeyref_0_0_0_0'])
--ALTER TABLE citation_author ADD CONSTRAINT KR_citationKeyref_0_0_0_0 FOREIGN KEY ( citation_id ) REFERENCES citation ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='citationKeyref_0_0_1_0'])
--ALTER TABLE citation_editor ADD CONSTRAINT KR_citationKeyref_0_0_1_0 FOREIGN KEY ( citation_id ) REFERENCES citation ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='database_PDB_revKeyref_0_0_0_0'])
--ALTER TABLE "database_PDB_rev_record" ADD CONSTRAINT KR_database_PDB_revKeyref_0_0_0_0 FOREIGN KEY ( rev_num ) REFERENCES "database_PDB_rev" ( num ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='diffrnKeyref_0_0_0_0'])
--ALTER TABLE diffrn_detector ADD CONSTRAINT KR_diffrnKeyref_0_0_0_0 FOREIGN KEY ( diffrn_id ) REFERENCES diffrn ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='diffrnKeyref_0_0_1_0'])
--ALTER TABLE diffrn_measurement ADD CONSTRAINT KR_diffrnKeyref_0_0_1_0 FOREIGN KEY ( diffrn_id ) REFERENCES diffrn ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='diffrnKeyref_0_0_2_0'])
--ALTER TABLE diffrn_orient_matrix ADD CONSTRAINT KR_diffrnKeyref_0_0_2_0 FOREIGN KEY ( diffrn_id ) REFERENCES diffrn ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='diffrnKeyref_0_0_3_0'])
--ALTER TABLE diffrn_orient_refln ADD CONSTRAINT KR_diffrnKeyref_0_0_3_0 FOREIGN KEY ( diffrn_id ) REFERENCES diffrn ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='diffrnKeyref_0_0_4_0'])
--ALTER TABLE diffrn_radiation ADD CONSTRAINT KR_diffrnKeyref_0_0_4_0 FOREIGN KEY ( diffrn_id ) REFERENCES diffrn ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='diffrnKeyref_0_0_5_0'])
--ALTER TABLE diffrn_refln ADD CONSTRAINT KR_diffrnKeyref_0_0_5_0 FOREIGN KEY ( diffrn_id ) REFERENCES diffrn ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='diffrnKeyref_0_0_6_0'])
--ALTER TABLE diffrn_reflns ADD CONSTRAINT KR_diffrnKeyref_0_0_6_0 FOREIGN KEY ( diffrn_id ) REFERENCES diffrn ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='diffrnKeyref_0_0_7_0'])
--ALTER TABLE diffrn_source ADD CONSTRAINT KR_diffrnKeyref_0_0_7_0 FOREIGN KEY ( diffrn_id ) REFERENCES diffrn ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='diffrnKeyref_0_0_8_0'])
--ALTER TABLE diffrn_standard_refln ADD CONSTRAINT KR_diffrnKeyref_0_0_8_0 FOREIGN KEY ( diffrn_id ) REFERENCES diffrn ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='diffrnKeyref_0_0_9_0'])
--ALTER TABLE diffrn_standards ADD CONSTRAINT KR_diffrnKeyref_0_0_9_0 FOREIGN KEY ( diffrn_id ) REFERENCES diffrn ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='diffrnKeyref_0_0_10_0'])
--ALTER TABLE pdbx_diffrn_reflns_shell ADD CONSTRAINT KR_diffrnKeyref_0_0_10_0 FOREIGN KEY ( diffrn_id ) REFERENCES diffrn ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='diffrnKeyref_0_0_11_0'])
--ALTER TABLE pdbx_serial_crystallography_data_reduction ADD CONSTRAINT KR_diffrnKeyref_0_0_11_0 FOREIGN KEY ( diffrn_id ) REFERENCES diffrn ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='diffrnKeyref_0_0_12_0'])
--ALTER TABLE pdbx_serial_crystallography_measurement ADD CONSTRAINT KR_diffrnKeyref_0_0_12_0 FOREIGN KEY ( diffrn_id ) REFERENCES diffrn ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='diffrnKeyref_0_0_13_0'])
--ALTER TABLE pdbx_serial_crystallography_sample_delivery ADD CONSTRAINT KR_diffrnKeyref_0_0_13_0 FOREIGN KEY ( diffrn_id ) REFERENCES diffrn ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='diffrnKeyref_0_0_14_0'])
--ALTER TABLE pdbx_serial_crystallography_sample_delivery_fixed_target ADD CONSTRAINT KR_diffrnKeyref_0_0_14_0 FOREIGN KEY ( diffrn_id ) REFERENCES diffrn ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='diffrnKeyref_0_0_15_0'])
--ALTER TABLE pdbx_serial_crystallography_sample_delivery_injection ADD CONSTRAINT KR_diffrnKeyref_0_0_15_0 FOREIGN KEY ( diffrn_id ) REFERENCES diffrn ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='diffrn_data_frameKeyref_0_0_0_0'])
--ALTER TABLE diffrn_scan ADD CONSTRAINT KR_diffrn_data_frameKeyref_0_0_0_0_0 FOREIGN KEY ( frame_id_end ) REFERENCES diffrn_data_frame ( detector_element_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='diffrn_data_frameKeyref_0_0_0_0'])
--ALTER TABLE diffrn_scan ADD CONSTRAINT KR_diffrn_data_frameKeyref_0_0_0_0_1 FOREIGN KEY ( frame_id_start ) REFERENCES diffrn_data_frame ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='diffrn_scanKeyref_0_0_0_0'])
--ALTER TABLE diffrn_scan_axis ADD CONSTRAINT KR_diffrn_scanKeyref_0_0_0_0 FOREIGN KEY ( scan_id ) REFERENCES diffrn_scan ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='diffrn_scanKeyref_0_0_1_0'])
--ALTER TABLE diffrn_scan_frame ADD CONSTRAINT KR_diffrn_scanKeyref_0_0_1_0 FOREIGN KEY ( scan_id ) REFERENCES diffrn_scan ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='em_entity_assemblyKeyref_0_0_0_0'])
--ALTER TABLE em_entity_assembly_molwt ADD CONSTRAINT KR_em_entity_assemblyKeyref_0_0_0_0 FOREIGN KEY ( entity_assembly_id ) REFERENCES em_entity_assembly ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='em_entity_assemblyKeyref_0_0_1_0'])
--ALTER TABLE em_entity_assembly_naturalsource ADD CONSTRAINT KR_em_entity_assemblyKeyref_0_0_1_0 FOREIGN KEY ( entity_assembly_id ) REFERENCES em_entity_assembly ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='em_entity_assemblyKeyref_0_0_2_0'])
--ALTER TABLE em_entity_assembly_recombinant ADD CONSTRAINT KR_em_entity_assemblyKeyref_0_0_2_0 FOREIGN KEY ( entity_assembly_id ) REFERENCES em_entity_assembly ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='em_entity_assemblyKeyref_0_0_3_0'])
--ALTER TABLE em_entity_assembly_synthetic ADD CONSTRAINT KR_em_entity_assemblyKeyref_0_0_3_0 FOREIGN KEY ( entity_assembly_id ) REFERENCES em_entity_assembly ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='em_entity_assemblyKeyref_0_0_4_0'])
--ALTER TABLE em_virus_entity ADD CONSTRAINT KR_em_entity_assemblyKeyref_0_0_4_0 FOREIGN KEY ( entity_assembly_id ) REFERENCES em_entity_assembly ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='em_entity_assemblyKeyref_0_0_5_0'])
--ALTER TABLE em_virus_natural_host ADD CONSTRAINT KR_em_entity_assemblyKeyref_0_0_5_0 FOREIGN KEY ( entity_assembly_id ) REFERENCES em_entity_assembly ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='em_entity_assemblyKeyref_0_0_6_0'])
--ALTER TABLE em_virus_shell ADD CONSTRAINT KR_em_entity_assemblyKeyref_0_0_6_0 FOREIGN KEY ( entity_assembly_id ) REFERENCES em_entity_assembly ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='em_entity_assemblyKeyref_0_0_7_0'])
--ALTER TABLE em_virus_synthetic ADD CONSTRAINT KR_em_entity_assemblyKeyref_0_0_7_0 FOREIGN KEY ( entity_assembly_id ) REFERENCES em_entity_assembly ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='em_tomography_specimenKeyref_0_0_0_0'])
--ALTER TABLE em_fiducial_markers ADD CONSTRAINT KR_em_tomography_specimenKeyref_0_0_0_0 FOREIGN KEY ( em_tomography_specimen_id ) REFERENCES em_tomography_specimen ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='em_tomography_specimenKeyref_0_0_1_0'])
--ALTER TABLE em_focused_ion_beam ADD CONSTRAINT KR_em_tomography_specimenKeyref_0_0_1_0 FOREIGN KEY ( em_tomography_specimen_id ) REFERENCES em_tomography_specimen ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='em_tomography_specimenKeyref_0_0_2_0'])
--ALTER TABLE em_high_pressure_freezing ADD CONSTRAINT KR_em_tomography_specimenKeyref_0_0_2_0 FOREIGN KEY ( em_tomography_specimen_id ) REFERENCES em_tomography_specimen ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='em_tomography_specimenKeyref_0_0_3_0'])
--ALTER TABLE em_ultramicrotomy ADD CONSTRAINT KR_em_tomography_specimenKeyref_0_0_3_0 FOREIGN KEY ( em_tomography_specimen_id ) REFERENCES em_tomography_specimen ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entityKeyref_0_0_0_0'])
--ALTER TABLE atom_site ADD CONSTRAINT KR_entityKeyref_0_0_0_0 FOREIGN KEY ( label_entity_id ) REFERENCES entity ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entityKeyref_0_0_1_0'])
--ALTER TABLE entity_keywords ADD CONSTRAINT KR_entityKeyref_0_0_1_0 FOREIGN KEY ( entity_id ) REFERENCES entity ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entityKeyref_0_0_2_0'])
--ALTER TABLE entity_link ADD CONSTRAINT KR_entityKeyref_0_0_2_0 FOREIGN KEY ( entity_id_1 ) REFERENCES entity ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entityKeyref_0_0_2_1'])
--ALTER TABLE entity_link ADD CONSTRAINT KR_entityKeyref_0_0_2_1 FOREIGN KEY ( entity_id_2 ) REFERENCES entity ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entityKeyref_0_0_3_0'])
--ALTER TABLE entity_name_com ADD CONSTRAINT KR_entityKeyref_0_0_3_0 FOREIGN KEY ( entity_id ) REFERENCES entity ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entityKeyref_0_0_4_0'])
--ALTER TABLE entity_name_sys ADD CONSTRAINT KR_entityKeyref_0_0_4_0 FOREIGN KEY ( entity_id ) REFERENCES entity ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entityKeyref_0_0_5_0'])
--ALTER TABLE entity_poly ADD CONSTRAINT KR_entityKeyref_0_0_5_0 FOREIGN KEY ( entity_id ) REFERENCES entity ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entityKeyref_0_0_6_0'])
--ALTER TABLE entity_src_gen ADD CONSTRAINT KR_entityKeyref_0_0_6_0 FOREIGN KEY ( entity_id ) REFERENCES entity ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entityKeyref_0_0_7_0'])
--ALTER TABLE entity_src_nat ADD CONSTRAINT KR_entityKeyref_0_0_7_0 FOREIGN KEY ( entity_id ) REFERENCES entity ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entityKeyref_0_0_8_0'])
--ALTER TABLE pdbx_branch_scheme ADD CONSTRAINT KR_entityKeyref_0_0_8_0 FOREIGN KEY ( entity_id ) REFERENCES entity ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entityKeyref_0_0_9_0'])
--ALTER TABLE pdbx_chain_remapping ADD CONSTRAINT KR_entityKeyref_0_0_9_0 FOREIGN KEY ( entity_id ) REFERENCES entity ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entityKeyref_0_0_10_0'])
--ALTER TABLE pdbx_entity_assembly ADD CONSTRAINT KR_entityKeyref_0_0_10_0 FOREIGN KEY ( entity_id ) REFERENCES entity ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entityKeyref_0_0_11_0'])
--ALTER TABLE pdbx_entity_branch ADD CONSTRAINT KR_entityKeyref_0_0_11_0 FOREIGN KEY ( entity_id ) REFERENCES entity ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entityKeyref_0_0_12_0'])
--ALTER TABLE pdbx_entity_branch_descriptor ADD CONSTRAINT KR_entityKeyref_0_0_12_0 FOREIGN KEY ( entity_id ) REFERENCES entity ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entityKeyref_0_0_13_0'])
--ALTER TABLE pdbx_entity_branch_list ADD CONSTRAINT KR_entityKeyref_0_0_13_0 FOREIGN KEY ( entity_id ) REFERENCES entity ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entityKeyref_0_0_14_0'])
--ALTER TABLE pdbx_entity_func_bind_mode ADD CONSTRAINT KR_entityKeyref_0_0_14_0 FOREIGN KEY ( entity_id ) REFERENCES entity ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entityKeyref_0_0_15_0'])
--ALTER TABLE pdbx_entity_name ADD CONSTRAINT KR_entityKeyref_0_0_15_0 FOREIGN KEY ( entity_id ) REFERENCES entity ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entityKeyref_0_0_16_0'])
--ALTER TABLE pdbx_entity_nonpoly ADD CONSTRAINT KR_entityKeyref_0_0_16_0 FOREIGN KEY ( entity_id ) REFERENCES entity ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entityKeyref_0_0_17_0'])
--ALTER TABLE pdbx_entity_poly_domain ADD CONSTRAINT KR_entityKeyref_0_0_17_0 FOREIGN KEY ( entity_id ) REFERENCES entity ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entityKeyref_0_0_18_0'])
--ALTER TABLE pdbx_entity_poly_na_nonstandard ADD CONSTRAINT KR_entityKeyref_0_0_18_0 FOREIGN KEY ( entity_id ) REFERENCES entity ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entityKeyref_0_0_19_0'])
--ALTER TABLE pdbx_entity_poly_na_type ADD CONSTRAINT KR_entityKeyref_0_0_19_0 FOREIGN KEY ( entity_id ) REFERENCES entity ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entityKeyref_0_0_20_0'])
--ALTER TABLE pdbx_entity_poly_protein_class ADD CONSTRAINT KR_entityKeyref_0_0_20_0 FOREIGN KEY ( entity_id ) REFERENCES entity ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entityKeyref_0_0_21_0'])
--ALTER TABLE pdbx_entity_prod_protocol ADD CONSTRAINT KR_entityKeyref_0_0_21_0 FOREIGN KEY ( entity_id ) REFERENCES entity ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entityKeyref_0_0_22_0'])
--ALTER TABLE pdbx_entity_remapping ADD CONSTRAINT KR_entityKeyref_0_0_22_0 FOREIGN KEY ( entity_id ) REFERENCES entity ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entityKeyref_0_0_23_0'])
--ALTER TABLE pdbx_entity_src_gen_character ADD CONSTRAINT KR_entityKeyref_0_0_23_0 FOREIGN KEY ( entity_id ) REFERENCES entity ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entityKeyref_0_0_24_0'])
--ALTER TABLE pdbx_entity_src_gen_chrom ADD CONSTRAINT KR_entityKeyref_0_0_24_0 FOREIGN KEY ( entity_id ) REFERENCES entity ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entityKeyref_0_0_25_0'])
--ALTER TABLE pdbx_entity_src_gen_clone ADD CONSTRAINT KR_entityKeyref_0_0_25_0 FOREIGN KEY ( entity_id ) REFERENCES entity ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entityKeyref_0_0_26_0'])
--ALTER TABLE pdbx_entity_src_gen_express ADD CONSTRAINT KR_entityKeyref_0_0_26_0 FOREIGN KEY ( entity_id ) REFERENCES entity ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entityKeyref_0_0_27_0'])
--ALTER TABLE pdbx_entity_src_gen_fract ADD CONSTRAINT KR_entityKeyref_0_0_27_0 FOREIGN KEY ( entity_id ) REFERENCES entity ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entityKeyref_0_0_28_0'])
--ALTER TABLE pdbx_entity_src_gen_lysis ADD CONSTRAINT KR_entityKeyref_0_0_28_0 FOREIGN KEY ( entity_id ) REFERENCES entity ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entityKeyref_0_0_29_0'])
--ALTER TABLE pdbx_entity_src_gen_prod_digest ADD CONSTRAINT KR_entityKeyref_0_0_29_0 FOREIGN KEY ( entity_id ) REFERENCES entity ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entityKeyref_0_0_30_0'])
--ALTER TABLE pdbx_entity_src_gen_prod_other ADD CONSTRAINT KR_entityKeyref_0_0_30_0 FOREIGN KEY ( entity_id ) REFERENCES entity ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entityKeyref_0_0_31_0'])
--ALTER TABLE pdbx_entity_src_gen_prod_pcr ADD CONSTRAINT KR_entityKeyref_0_0_31_0 FOREIGN KEY ( entity_id ) REFERENCES entity ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entityKeyref_0_0_32_0'])
--ALTER TABLE pdbx_entity_src_gen_proteolysis ADD CONSTRAINT KR_entityKeyref_0_0_32_0 FOREIGN KEY ( entity_id ) REFERENCES entity ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entityKeyref_0_0_33_0'])
--ALTER TABLE pdbx_entity_src_gen_pure ADD CONSTRAINT KR_entityKeyref_0_0_33_0 FOREIGN KEY ( entity_id ) REFERENCES entity ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entityKeyref_0_0_34_0'])
--ALTER TABLE pdbx_entity_src_gen_refold ADD CONSTRAINT KR_entityKeyref_0_0_34_0 FOREIGN KEY ( entity_id ) REFERENCES entity ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entityKeyref_0_0_35_0'])
--ALTER TABLE pdbx_entity_src_syn ADD CONSTRAINT KR_entityKeyref_0_0_35_0 FOREIGN KEY ( entity_id ) REFERENCES entity ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entityKeyref_0_0_36_0'])
--ALTER TABLE pdbx_linked_entity_list ADD CONSTRAINT KR_entityKeyref_0_0_36_0 FOREIGN KEY ( entity_id ) REFERENCES entity ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entityKeyref_0_0_37_0'])
--ALTER TABLE pdbx_prerelease_seq ADD CONSTRAINT KR_entityKeyref_0_0_37_0 FOREIGN KEY ( entity_id ) REFERENCES entity ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entityKeyref_0_0_38_0'])
--ALTER TABLE struct_asym ADD CONSTRAINT KR_entityKeyref_0_0_38_0 FOREIGN KEY ( entity_id ) REFERENCES entity ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entityKeyref_0_0_39_0'])
--ALTER TABLE struct_ref ADD CONSTRAINT KR_entityKeyref_0_0_39_0 FOREIGN KEY ( entity_id ) REFERENCES entity ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entity_polyKeyref_0_0_0_0'])
--ALTER TABLE entity_poly_seq ADD CONSTRAINT KR_entity_polyKeyref_0_0_0_0 FOREIGN KEY ( entity_id ) REFERENCES entity_poly ( entity_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entity_poly_seqKeyref_0_0_0_0'])
--ALTER TABLE pdbx_entity_poly_comp_link_list ADD CONSTRAINT KR_entity_poly_seqKeyref_0_0_0_0_0 FOREIGN KEY ( entity_id ) REFERENCES entity_poly_seq ( entity_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entity_poly_seqKeyref_0_0_0_0'])
--ALTER TABLE pdbx_entity_poly_comp_link_list ADD CONSTRAINT KR_entity_poly_seqKeyref_0_0_0_0_1 FOREIGN KEY ( comp_id_1 ) REFERENCES entity_poly_seq ( mon_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entity_poly_seqKeyref_0_0_0_0'])
--ALTER TABLE pdbx_entity_poly_comp_link_list ADD CONSTRAINT KR_entity_poly_seqKeyref_0_0_0_0_2 FOREIGN KEY ( entity_comp_num_1 ) REFERENCES entity_poly_seq ( num ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entity_poly_seqKeyref_0_0_1_0'])
--ALTER TABLE pdbx_poly_seq_scheme ADD CONSTRAINT KR_entity_poly_seqKeyref_0_0_1_0_0 FOREIGN KEY ( entity_id ) REFERENCES entity_poly_seq ( entity_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entity_poly_seqKeyref_0_0_1_0'])
--ALTER TABLE pdbx_poly_seq_scheme ADD CONSTRAINT KR_entity_poly_seqKeyref_0_0_1_0_1 FOREIGN KEY ( mon_id ) REFERENCES entity_poly_seq ( mon_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entity_poly_seqKeyref_0_0_1_0'])
--ALTER TABLE pdbx_poly_seq_scheme ADD CONSTRAINT KR_entity_poly_seqKeyref_0_0_1_0_2 FOREIGN KEY ( seq_id ) REFERENCES entity_poly_seq ( num ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_0_0'])
--ALTER TABLE atom_sites ADD CONSTRAINT KR_entryKeyref_0_0_0_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_1_0'])
--ALTER TABLE cell ADD CONSTRAINT KR_entryKeyref_0_0_1_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_2_0'])
--ALTER TABLE cell_measurement ADD CONSTRAINT KR_entryKeyref_0_0_2_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_3_0'])
--ALTER TABLE chemical ADD CONSTRAINT KR_entryKeyref_0_0_3_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_4_0'])
--ALTER TABLE chemical_formula ADD CONSTRAINT KR_entryKeyref_0_0_4_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_5_0'])
--ALTER TABLE computing ADD CONSTRAINT KR_entryKeyref_0_0_5_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_6_0'])
--ALTER TABLE database ADD CONSTRAINT KR_entryKeyref_0_0_6_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_7_0'])
--ALTER TABLE "database_PDB_matrix" ADD CONSTRAINT KR_entryKeyref_0_0_7_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_8_0'])
--ALTER TABLE em_2d_projection_selection ADD CONSTRAINT KR_entryKeyref_0_0_8_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_9_0'])
--ALTER TABLE em_3d_fitting ADD CONSTRAINT KR_entryKeyref_0_0_9_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_10_0'])
--ALTER TABLE em_3d_reconstruction ADD CONSTRAINT KR_entryKeyref_0_0_10_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_11_0'])
--ALTER TABLE em_admin ADD CONSTRAINT KR_entryKeyref_0_0_11_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_12_0'])
--ALTER TABLE em_assembly ADD CONSTRAINT KR_entryKeyref_0_0_12_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_13_0'])
--ALTER TABLE em_depositor_info ADD CONSTRAINT KR_entryKeyref_0_0_13_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_14_0'])
--ALTER TABLE em_detector ADD CONSTRAINT KR_entryKeyref_0_0_14_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_15_0'])
--ALTER TABLE em_experiment ADD CONSTRAINT KR_entryKeyref_0_0_15_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_16_0'])
--ALTER TABLE em_image_scans ADD CONSTRAINT KR_entryKeyref_0_0_16_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_17_0'])
--ALTER TABLE em_imaging ADD CONSTRAINT KR_entryKeyref_0_0_17_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_18_0'])
--ALTER TABLE em_map ADD CONSTRAINT KR_entryKeyref_0_0_18_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_19_0'])
--ALTER TABLE em_map_depositor_info ADD CONSTRAINT KR_entryKeyref_0_0_19_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_20_0'])
--ALTER TABLE em_sample_preparation ADD CONSTRAINT KR_entryKeyref_0_0_20_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_21_0'])
--ALTER TABLE em_vitrification ADD CONSTRAINT KR_entryKeyref_0_0_21_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_22_0'])
--ALTER TABLE entry_link ADD CONSTRAINT KR_entryKeyref_0_0_22_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_23_0'])
--ALTER TABLE exptl ADD CONSTRAINT KR_entryKeyref_0_0_23_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_24_0'])
--ALTER TABLE geom ADD CONSTRAINT KR_entryKeyref_0_0_24_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_25_0'])
--ALTER TABLE journal ADD CONSTRAINT KR_entryKeyref_0_0_25_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_26_0'])
--ALTER TABLE ndb_struct_conf_na ADD CONSTRAINT KR_entryKeyref_0_0_26_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_27_0'])
--ALTER TABLE ndb_struct_feature_na ADD CONSTRAINT KR_entryKeyref_0_0_27_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_28_0'])
--ALTER TABLE pdbx_atlas ADD CONSTRAINT KR_entryKeyref_0_0_28_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_29_0'])
--ALTER TABLE pdbx_audit ADD CONSTRAINT KR_entryKeyref_0_0_29_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_30_0'])
--ALTER TABLE pdbx_construct ADD CONSTRAINT KR_entryKeyref_0_0_30_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_31_0'])
--ALTER TABLE pdbx_construct_feature ADD CONSTRAINT KR_entryKeyref_0_0_31_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_32_0'])
--ALTER TABLE pdbx_coord ADD CONSTRAINT KR_entryKeyref_0_0_32_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_33_0'])
--ALTER TABLE pdbx_data_processing_cell ADD CONSTRAINT KR_entryKeyref_0_0_33_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_34_0'])
--ALTER TABLE pdbx_data_processing_detector ADD CONSTRAINT KR_entryKeyref_0_0_34_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_35_0'])
--ALTER TABLE pdbx_data_processing_reflns ADD CONSTRAINT KR_entryKeyref_0_0_35_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_36_0'])
--ALTER TABLE "pdbx_database_PDB_master" ADD CONSTRAINT KR_entryKeyref_0_0_36_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_37_0'])
--ALTER TABLE pdbx_database_message ADD CONSTRAINT KR_entryKeyref_0_0_37_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_38_0'])
--ALTER TABLE pdbx_database_proc ADD CONSTRAINT KR_entryKeyref_0_0_38_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_39_0'])
--ALTER TABLE pdbx_database_status ADD CONSTRAINT KR_entryKeyref_0_0_39_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_40_0'])
--ALTER TABLE pdbx_database_status_history ADD CONSTRAINT KR_entryKeyref_0_0_40_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_41_0'])
--ALTER TABLE pdbx_entity_prod_protocol ADD CONSTRAINT KR_entryKeyref_0_0_41_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_42_0'])
--ALTER TABLE pdbx_entity_src_gen_character ADD CONSTRAINT KR_entryKeyref_0_0_42_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_43_0'])
--ALTER TABLE pdbx_entity_src_gen_chrom ADD CONSTRAINT KR_entryKeyref_0_0_43_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_44_0'])
--ALTER TABLE pdbx_entity_src_gen_clone ADD CONSTRAINT KR_entryKeyref_0_0_44_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_45_0'])
--ALTER TABLE pdbx_entity_src_gen_express ADD CONSTRAINT KR_entryKeyref_0_0_45_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_46_0'])
--ALTER TABLE pdbx_entity_src_gen_fract ADD CONSTRAINT KR_entryKeyref_0_0_46_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_47_0'])
--ALTER TABLE pdbx_entity_src_gen_lysis ADD CONSTRAINT KR_entryKeyref_0_0_47_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_48_0'])
--ALTER TABLE pdbx_entity_src_gen_prod_digest ADD CONSTRAINT KR_entryKeyref_0_0_48_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_49_0'])
--ALTER TABLE pdbx_entity_src_gen_prod_other ADD CONSTRAINT KR_entryKeyref_0_0_49_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_50_0'])
--ALTER TABLE pdbx_entity_src_gen_prod_pcr ADD CONSTRAINT KR_entryKeyref_0_0_50_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_51_0'])
--ALTER TABLE pdbx_entity_src_gen_proteolysis ADD CONSTRAINT KR_entryKeyref_0_0_51_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_52_0'])
--ALTER TABLE pdbx_entity_src_gen_pure ADD CONSTRAINT KR_entryKeyref_0_0_52_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_53_0'])
--ALTER TABLE pdbx_entity_src_gen_refold ADD CONSTRAINT KR_entryKeyref_0_0_53_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_54_0'])
--ALTER TABLE pdbx_entry_details ADD CONSTRAINT KR_entryKeyref_0_0_54_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_55_0'])
--ALTER TABLE pdbx_exptl_pd ADD CONSTRAINT KR_entryKeyref_0_0_55_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_56_0'])
--ALTER TABLE pdbx_helical_symmetry ADD CONSTRAINT KR_entryKeyref_0_0_56_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_57_0'])
--ALTER TABLE pdbx_helical_symmetry_depositor_info ADD CONSTRAINT KR_entryKeyref_0_0_57_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_58_0'])
--ALTER TABLE pdbx_na_struct_keywds ADD CONSTRAINT KR_entryKeyref_0_0_58_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_59_0'])
--ALTER TABLE pdbx_nmr_computing ADD CONSTRAINT KR_entryKeyref_0_0_59_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_60_0'])
--ALTER TABLE pdbx_nmr_constraints ADD CONSTRAINT KR_entryKeyref_0_0_60_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_61_0'])
--ALTER TABLE pdbx_nmr_details ADD CONSTRAINT KR_entryKeyref_0_0_61_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_62_0'])
--ALTER TABLE pdbx_nmr_ensemble ADD CONSTRAINT KR_entryKeyref_0_0_62_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_63_0'])
--ALTER TABLE pdbx_nmr_ensemble_rms ADD CONSTRAINT KR_entryKeyref_0_0_63_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_64_0'])
--ALTER TABLE pdbx_nmr_force_constants ADD CONSTRAINT KR_entryKeyref_0_0_64_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_65_0'])
--ALTER TABLE pdbx_nmr_refine ADD CONSTRAINT KR_entryKeyref_0_0_65_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_66_0'])
--ALTER TABLE pdbx_nmr_representative ADD CONSTRAINT KR_entryKeyref_0_0_66_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_67_0'])
--ALTER TABLE pdbx_point_symmetry ADD CONSTRAINT KR_entryKeyref_0_0_67_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_68_0'])
--ALTER TABLE pdbx_point_symmetry_depositor_info ADD CONSTRAINT KR_entryKeyref_0_0_68_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_69_0'])
--ALTER TABLE pdbx_post_process_details ADD CONSTRAINT KR_entryKeyref_0_0_69_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_70_0'])
--ALTER TABLE pdbx_post_process_status ADD CONSTRAINT KR_entryKeyref_0_0_70_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_71_0'])
--ALTER TABLE pdbx_refine ADD CONSTRAINT KR_entryKeyref_0_0_71_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_72_0'])
--ALTER TABLE pdbx_rms_devs_covalent ADD CONSTRAINT KR_entryKeyref_0_0_72_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_73_0'])
--ALTER TABLE pdbx_soln_scatter ADD CONSTRAINT KR_entryKeyref_0_0_73_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_74_0'])
--ALTER TABLE pdbx_summary_flags ADD CONSTRAINT KR_entryKeyref_0_0_74_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_75_0'])
--ALTER TABLE pdbx_version ADD CONSTRAINT KR_entryKeyref_0_0_75_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_76_0'])
--ALTER TABLE "phasing_MAD" ADD CONSTRAINT KR_entryKeyref_0_0_76_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_77_0'])
--ALTER TABLE "phasing_MIR" ADD CONSTRAINT KR_entryKeyref_0_0_77_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_78_0'])
--ALTER TABLE phasing_averaging ADD CONSTRAINT KR_entryKeyref_0_0_78_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_79_0'])
--ALTER TABLE phasing_isomorphous ADD CONSTRAINT KR_entryKeyref_0_0_79_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_80_0'])
--ALTER TABLE publ ADD CONSTRAINT KR_entryKeyref_0_0_80_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_81_0'])
--ALTER TABLE publ_manuscript_incl ADD CONSTRAINT KR_entryKeyref_0_0_81_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_82_0'])
--ALTER TABLE refine ADD CONSTRAINT KR_entryKeyref_0_0_82_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_83_0'])
--ALTER TABLE refine_analyze ADD CONSTRAINT KR_entryKeyref_0_0_83_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_84_0'])
--ALTER TABLE reflns ADD CONSTRAINT KR_entryKeyref_0_0_84_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_85_0'])
--ALTER TABLE struct ADD CONSTRAINT KR_entryKeyref_0_0_85_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_86_0'])
--ALTER TABLE struct_keywords ADD CONSTRAINT KR_entryKeyref_0_0_86_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_87_0'])
--ALTER TABLE struct_mon_details ADD CONSTRAINT KR_entryKeyref_0_0_87_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='entryKeyref_0_0_88_0'])
--ALTER TABLE symmetry ADD CONSTRAINT KR_entryKeyref_0_0_88_0 FOREIGN KEY ( entry_id ) REFERENCES entry ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='exptl_crystalKeyref_0_0_0_0'])
--ALTER TABLE diffrn ADD CONSTRAINT KR_exptl_crystalKeyref_0_0_0_0 FOREIGN KEY ( crystal_id ) REFERENCES exptl_crystal ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='exptl_crystalKeyref_0_0_1_0'])
--ALTER TABLE exptl_crystal_face ADD CONSTRAINT KR_exptl_crystalKeyref_0_0_1_0 FOREIGN KEY ( crystal_id ) REFERENCES exptl_crystal ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='exptl_crystalKeyref_0_0_2_0'])
--ALTER TABLE exptl_crystal_grow ADD CONSTRAINT KR_exptl_crystalKeyref_0_0_2_0 FOREIGN KEY ( crystal_id ) REFERENCES exptl_crystal ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='exptl_crystalKeyref_0_0_3_0'])
--ALTER TABLE exptl_crystal_grow_comp ADD CONSTRAINT KR_exptl_crystalKeyref_0_0_3_0 FOREIGN KEY ( crystal_id ) REFERENCES exptl_crystal ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='exptl_crystalKeyref_0_0_4_0'])
--ALTER TABLE pdbx_exptl_crystal_cryo_treatment ADD CONSTRAINT KR_exptl_crystalKeyref_0_0_4_0 FOREIGN KEY ( crystal_id ) REFERENCES exptl_crystal ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='exptl_crystalKeyref_0_0_5_0'])
--ALTER TABLE pdbx_exptl_crystal_grow_comp ADD CONSTRAINT KR_exptl_crystalKeyref_0_0_5_0 FOREIGN KEY ( crystal_id ) REFERENCES exptl_crystal ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='exptl_crystalKeyref_0_0_6_0'])
--ALTER TABLE pdbx_exptl_crystal_grow_sol ADD CONSTRAINT KR_exptl_crystalKeyref_0_0_6_0 FOREIGN KEY ( crystal_id ) REFERENCES exptl_crystal ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_audit_revision_historyKeyref_0_0_0_0'])
--ALTER TABLE pdbx_audit_revision_category ADD CONSTRAINT KR_pdbx_audit_revision_historyKeyref_0_0_0_0_0 FOREIGN KEY ( data_content_type ) REFERENCES pdbx_audit_revision_history ( data_content_type ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_audit_revision_historyKeyref_0_0_0_0'])
--ALTER TABLE pdbx_audit_revision_category ADD CONSTRAINT KR_pdbx_audit_revision_historyKeyref_0_0_0_0_1 FOREIGN KEY ( revision_ordinal ) REFERENCES pdbx_audit_revision_history ( ordinal ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_audit_revision_historyKeyref_0_0_1_0'])
--ALTER TABLE pdbx_audit_revision_details ADD CONSTRAINT KR_pdbx_audit_revision_historyKeyref_0_0_1_0_0 FOREIGN KEY ( data_content_type ) REFERENCES pdbx_audit_revision_history ( data_content_type ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_audit_revision_historyKeyref_0_0_1_0'])
--ALTER TABLE pdbx_audit_revision_details ADD CONSTRAINT KR_pdbx_audit_revision_historyKeyref_0_0_1_0_1 FOREIGN KEY ( revision_ordinal ) REFERENCES pdbx_audit_revision_history ( ordinal ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_audit_revision_historyKeyref_0_0_2_0'])
--ALTER TABLE pdbx_audit_revision_group ADD CONSTRAINT KR_pdbx_audit_revision_historyKeyref_0_0_2_0_0 FOREIGN KEY ( data_content_type ) REFERENCES pdbx_audit_revision_history ( data_content_type ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_audit_revision_historyKeyref_0_0_2_0'])
--ALTER TABLE pdbx_audit_revision_group ADD CONSTRAINT KR_pdbx_audit_revision_historyKeyref_0_0_2_0_1 FOREIGN KEY ( revision_ordinal ) REFERENCES pdbx_audit_revision_history ( ordinal ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_audit_revision_historyKeyref_0_0_3_0'])
--ALTER TABLE pdbx_audit_revision_item ADD CONSTRAINT KR_pdbx_audit_revision_historyKeyref_0_0_3_0_0 FOREIGN KEY ( data_content_type ) REFERENCES pdbx_audit_revision_history ( data_content_type ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_audit_revision_historyKeyref_0_0_3_0'])
--ALTER TABLE pdbx_audit_revision_item ADD CONSTRAINT KR_pdbx_audit_revision_historyKeyref_0_0_3_0_1 FOREIGN KEY ( revision_ordinal ) REFERENCES pdbx_audit_revision_history ( ordinal ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_bufferKeyref_0_0_0_0'])
--ALTER TABLE pdbx_buffer_components ADD CONSTRAINT KR_pdbx_bufferKeyref_0_0_0_0 FOREIGN KEY ( buffer_id ) REFERENCES pdbx_buffer ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_bufferKeyref_0_0_1_0'])
--ALTER TABLE pdbx_entity_src_gen_chrom ADD CONSTRAINT KR_pdbx_bufferKeyref_0_0_1_0 FOREIGN KEY ( elution_buffer_id ) REFERENCES pdbx_buffer ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_bufferKeyref_0_0_1_1'])
--ALTER TABLE pdbx_entity_src_gen_chrom ADD CONSTRAINT KR_pdbx_bufferKeyref_0_0_1_1 FOREIGN KEY ( equilibration_buffer_id ) REFERENCES pdbx_buffer ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_bufferKeyref_0_0_2_0'])
--ALTER TABLE pdbx_entity_src_gen_lysis ADD CONSTRAINT KR_pdbx_bufferKeyref_0_0_2_0 FOREIGN KEY ( buffer_id ) REFERENCES pdbx_buffer ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_bufferKeyref_0_0_3_0'])
--ALTER TABLE pdbx_entity_src_gen_pure ADD CONSTRAINT KR_pdbx_bufferKeyref_0_0_3_0 FOREIGN KEY ( storage_buffer_id ) REFERENCES pdbx_buffer ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_bufferKeyref_0_0_4_0'])
--ALTER TABLE pdbx_entity_src_gen_refold ADD CONSTRAINT KR_pdbx_bufferKeyref_0_0_4_0 FOREIGN KEY ( denature_buffer_id ) REFERENCES pdbx_buffer ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_bufferKeyref_0_0_4_1'])
--ALTER TABLE pdbx_entity_src_gen_refold ADD CONSTRAINT KR_pdbx_bufferKeyref_0_0_4_1 FOREIGN KEY ( refold_buffer_id ) REFERENCES pdbx_buffer ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_bufferKeyref_0_0_4_2'])
--ALTER TABLE pdbx_entity_src_gen_refold ADD CONSTRAINT KR_pdbx_bufferKeyref_0_0_4_2 FOREIGN KEY ( storage_buffer_id ) REFERENCES pdbx_buffer ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_chem_comp_importKeyref_0_0_0_0'])
--ALTER TABLE pdbx_chem_comp_atom_edit ADD CONSTRAINT KR_pdbx_chem_comp_importKeyref_0_0_0_0 FOREIGN KEY ( comp_id ) REFERENCES pdbx_chem_comp_import ( comp_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_chem_comp_importKeyref_0_0_1_0'])
--ALTER TABLE pdbx_chem_comp_bond_edit ADD CONSTRAINT KR_pdbx_chem_comp_importKeyref_0_0_1_0 FOREIGN KEY ( comp_id ) REFERENCES pdbx_chem_comp_import ( comp_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_chem_comp_modelKeyref_0_0_0_0'])
--ALTER TABLE pdbx_chem_comp_model_atom ADD CONSTRAINT KR_pdbx_chem_comp_modelKeyref_0_0_0_0 FOREIGN KEY ( model_id ) REFERENCES pdbx_chem_comp_model ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_chem_comp_modelKeyref_0_0_1_0'])
--ALTER TABLE pdbx_chem_comp_model_descriptor ADD CONSTRAINT KR_pdbx_chem_comp_modelKeyref_0_0_1_0 FOREIGN KEY ( model_id ) REFERENCES pdbx_chem_comp_model ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_chem_comp_modelKeyref_0_0_2_0'])
--ALTER TABLE pdbx_chem_comp_model_feature ADD CONSTRAINT KR_pdbx_chem_comp_modelKeyref_0_0_2_0 FOREIGN KEY ( model_id ) REFERENCES pdbx_chem_comp_model ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_chem_comp_modelKeyref_0_0_3_0'])
--ALTER TABLE pdbx_chem_comp_model_reference ADD CONSTRAINT KR_pdbx_chem_comp_modelKeyref_0_0_3_0 FOREIGN KEY ( model_id ) REFERENCES pdbx_chem_comp_model ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_constructKeyref_0_0_0_0'])
--ALTER TABLE pdbx_construct_feature ADD CONSTRAINT KR_pdbx_constructKeyref_0_0_0_0 FOREIGN KEY ( construct_id ) REFERENCES pdbx_construct ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_constructKeyref_0_0_1_0'])
--ALTER TABLE pdbx_entity_src_gen_express ADD CONSTRAINT KR_pdbx_constructKeyref_0_0_1_0 FOREIGN KEY ( plasmid_id ) REFERENCES pdbx_construct ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_constructKeyref_0_0_2_0'])
--ALTER TABLE pdbx_entity_src_gen_prod_pcr ADD CONSTRAINT KR_pdbx_constructKeyref_0_0_2_0 FOREIGN KEY ( forward_primer_id ) REFERENCES pdbx_construct ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_constructKeyref_0_0_2_1'])
--ALTER TABLE pdbx_entity_src_gen_prod_pcr ADD CONSTRAINT KR_pdbx_constructKeyref_0_0_2_1 FOREIGN KEY ( reverse_primer_id ) REFERENCES pdbx_construct ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_deposit_groupKeyref_0_0_0_0'])
--ALTER TABLE pdbx_deposit_group_index ADD CONSTRAINT KR_pdbx_deposit_groupKeyref_0_0_0_0 FOREIGN KEY ( group_id ) REFERENCES pdbx_deposit_group ( group_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_domainKeyref_0_0_0_0'])
--ALTER TABLE pdbx_domain_range ADD CONSTRAINT KR_pdbx_domainKeyref_0_0_0_0 FOREIGN KEY ( domain_id ) REFERENCES pdbx_domain ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_domainKeyref_0_0_1_0'])
--ALTER TABLE pdbx_feature_domain ADD CONSTRAINT KR_pdbx_domainKeyref_0_0_1_0 FOREIGN KEY ( domain_id ) REFERENCES pdbx_domain ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_entity_src_gen_cloneKeyref_0_0_0_0'])
--ALTER TABLE pdbx_entity_src_gen_clone_ligation ADD CONSTRAINT KR_pdbx_entity_src_gen_cloneKeyref_0_0_0_0_0 FOREIGN KEY ( entity_id ) REFERENCES pdbx_entity_src_gen_clone ( entity_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_entity_src_gen_cloneKeyref_0_0_0_0'])
--ALTER TABLE pdbx_entity_src_gen_clone_ligation ADD CONSTRAINT KR_pdbx_entity_src_gen_cloneKeyref_0_0_0_0_1 FOREIGN KEY ( entry_id ) REFERENCES pdbx_entity_src_gen_clone ( entry_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_entity_src_gen_cloneKeyref_0_0_0_0'])
--ALTER TABLE pdbx_entity_src_gen_clone_ligation ADD CONSTRAINT KR_pdbx_entity_src_gen_cloneKeyref_0_0_0_0_2 FOREIGN KEY ( step_id ) REFERENCES pdbx_entity_src_gen_clone ( step_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_entity_src_gen_cloneKeyref_0_0_1_0'])
--ALTER TABLE pdbx_entity_src_gen_clone_recombination ADD CONSTRAINT KR_pdbx_entity_src_gen_cloneKeyref_0_0_1_0_0 FOREIGN KEY ( entity_id ) REFERENCES pdbx_entity_src_gen_clone ( entity_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_entity_src_gen_cloneKeyref_0_0_1_0'])
--ALTER TABLE pdbx_entity_src_gen_clone_recombination ADD CONSTRAINT KR_pdbx_entity_src_gen_cloneKeyref_0_0_1_0_1 FOREIGN KEY ( entry_id ) REFERENCES pdbx_entity_src_gen_clone ( entry_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_entity_src_gen_cloneKeyref_0_0_1_0'])
--ALTER TABLE pdbx_entity_src_gen_clone_recombination ADD CONSTRAINT KR_pdbx_entity_src_gen_cloneKeyref_0_0_1_0_2 FOREIGN KEY ( step_id ) REFERENCES pdbx_entity_src_gen_clone ( step_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_entity_src_gen_expressKeyref_0_0_0_0'])
--ALTER TABLE pdbx_entity_src_gen_express_timepoint ADD CONSTRAINT KR_pdbx_entity_src_gen_expressKeyref_0_0_0_0_0 FOREIGN KEY ( entity_id ) REFERENCES pdbx_entity_src_gen_express ( entity_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_entity_src_gen_expressKeyref_0_0_0_0'])
--ALTER TABLE pdbx_entity_src_gen_express_timepoint ADD CONSTRAINT KR_pdbx_entity_src_gen_expressKeyref_0_0_0_0_1 FOREIGN KEY ( entry_id ) REFERENCES pdbx_entity_src_gen_express ( entry_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_entity_src_gen_expressKeyref_0_0_0_0'])
--ALTER TABLE pdbx_entity_src_gen_express_timepoint ADD CONSTRAINT KR_pdbx_entity_src_gen_expressKeyref_0_0_0_0_2 FOREIGN KEY ( step_id ) REFERENCES pdbx_entity_src_gen_express ( step_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_entity_src_gen_prod_otherKeyref_0_0_0_0'])
--ALTER TABLE pdbx_entity_src_gen_prod_other_parameter ADD CONSTRAINT KR_pdbx_entity_src_gen_prod_otherKeyref_0_0_0_0_0 FOREIGN KEY ( entity_id ) REFERENCES pdbx_entity_src_gen_prod_other ( entity_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_entity_src_gen_prod_otherKeyref_0_0_0_0'])
--ALTER TABLE pdbx_entity_src_gen_prod_other_parameter ADD CONSTRAINT KR_pdbx_entity_src_gen_prod_otherKeyref_0_0_0_0_1 FOREIGN KEY ( entry_id ) REFERENCES pdbx_entity_src_gen_prod_other ( entry_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_entity_src_gen_prod_otherKeyref_0_0_0_0'])
--ALTER TABLE pdbx_entity_src_gen_prod_other_parameter ADD CONSTRAINT KR_pdbx_entity_src_gen_prod_otherKeyref_0_0_0_0_2 FOREIGN KEY ( step_id ) REFERENCES pdbx_entity_src_gen_prod_other ( step_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_linked_entityKeyref_0_0_0_0'])
--ALTER TABLE pdbx_linked_entity_instance_list ADD CONSTRAINT KR_pdbx_linked_entityKeyref_0_0_0_0 FOREIGN KEY ( linked_entity_id ) REFERENCES pdbx_linked_entity ( linked_entity_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_linked_entityKeyref_0_0_1_0'])
--ALTER TABLE pdbx_linked_entity_list ADD CONSTRAINT KR_pdbx_linked_entityKeyref_0_0_1_0 FOREIGN KEY ( linked_entity_id ) REFERENCES pdbx_linked_entity ( linked_entity_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_linked_entity_listKeyref_0_0_0_0'])
--ALTER TABLE pdbx_linked_entity_link_list ADD CONSTRAINT KR_pdbx_linked_entity_listKeyref_0_0_0_0_0 FOREIGN KEY ( component_1 ) REFERENCES pdbx_linked_entity_list ( component_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_linked_entity_listKeyref_0_0_0_0'])
--ALTER TABLE pdbx_linked_entity_link_list ADD CONSTRAINT KR_pdbx_linked_entity_listKeyref_0_0_0_0_1 FOREIGN KEY ( entity_id_1 ) REFERENCES pdbx_linked_entity_list ( entity_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_linked_entity_listKeyref_0_0_0_0'])
--ALTER TABLE pdbx_linked_entity_link_list ADD CONSTRAINT KR_pdbx_linked_entity_listKeyref_0_0_0_0_2 FOREIGN KEY ( linked_entity_id ) REFERENCES pdbx_linked_entity_list ( linked_entity_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_reference_entity_listKeyref_3_0_0_0'])
--ALTER TABLE pdbx_reference_entity_poly_link ADD CONSTRAINT KR_pdbx_reference_entity_listKeyref_3_0_0_0_0 FOREIGN KEY ( component_id ) REFERENCES pdbx_reference_entity_list ( component_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_reference_entity_listKeyref_3_0_0_0'])
--ALTER TABLE pdbx_reference_entity_poly_link ADD CONSTRAINT KR_pdbx_reference_entity_listKeyref_3_0_0_0_1 FOREIGN KEY ( prd_id ) REFERENCES pdbx_reference_entity_list ( prd_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_reference_entity_listKeyref_3_0_0_0'])
--ALTER TABLE pdbx_reference_entity_poly_link ADD CONSTRAINT KR_pdbx_reference_entity_listKeyref_3_0_0_0_2 FOREIGN KEY ( ref_entity_id ) REFERENCES pdbx_reference_entity_list ( ref_entity_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_reference_entity_polyKeyref_0_0_0_0'])
--ALTER TABLE pdbx_reference_entity_poly_link ADD CONSTRAINT KR_pdbx_reference_entity_polyKeyref_0_0_0_0_0 FOREIGN KEY ( prd_id ) REFERENCES pdbx_reference_entity_poly ( prd_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_reference_entity_polyKeyref_0_0_0_0'])
--ALTER TABLE pdbx_reference_entity_poly_link ADD CONSTRAINT KR_pdbx_reference_entity_polyKeyref_0_0_0_0_1 FOREIGN KEY ( ref_entity_id ) REFERENCES pdbx_reference_entity_poly ( ref_entity_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_reference_entity_polyKeyref_0_0_1_0'])
--ALTER TABLE pdbx_reference_entity_poly_seq ADD CONSTRAINT KR_pdbx_reference_entity_polyKeyref_0_0_1_0_0 FOREIGN KEY ( prd_id ) REFERENCES pdbx_reference_entity_poly ( prd_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_reference_entity_polyKeyref_0_0_1_0'])
--ALTER TABLE pdbx_reference_entity_poly_seq ADD CONSTRAINT KR_pdbx_reference_entity_polyKeyref_0_0_1_0_1 FOREIGN KEY ( ref_entity_id ) REFERENCES pdbx_reference_entity_poly ( ref_entity_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_reference_linked_entityKeyref_0_0_0_0'])
--ALTER TABLE pdbx_reference_linked_entity_comp_list ADD CONSTRAINT KR_pdbx_reference_linked_entityKeyref_0_0_0_0 FOREIGN KEY ( linked_entity_id ) REFERENCES pdbx_reference_linked_entity ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_reference_linked_entity_comp_listKeyref_0_0_0_0'])
--ALTER TABLE pdbx_reference_linked_entity_comp_link ADD CONSTRAINT KR_pdbx_reference_linked_entity_comp_listKeyref_0_0_0_0_0 FOREIGN KEY ( linked_entity_id ) REFERENCES pdbx_reference_linked_entity_comp_list ( linked_entity_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_reference_linked_entity_comp_listKeyref_0_0_0_0'])
--ALTER TABLE pdbx_reference_linked_entity_comp_link ADD CONSTRAINT KR_pdbx_reference_linked_entity_comp_listKeyref_0_0_0_0_1 FOREIGN KEY ( list_id_1 ) REFERENCES pdbx_reference_linked_entity_comp_list ( list_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_reference_linked_entity_comp_listKeyref_0_0_1_0'])
--ALTER TABLE pdbx_reference_linked_entity_link ADD CONSTRAINT KR_pdbx_reference_linked_entity_comp_listKeyref_0_0_1_0_0 FOREIGN KEY ( linked_entity_id ) REFERENCES pdbx_reference_linked_entity_comp_list ( linked_entity_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_reference_linked_entity_comp_listKeyref_0_0_1_0'])
--ALTER TABLE pdbx_reference_linked_entity_link ADD CONSTRAINT KR_pdbx_reference_linked_entity_comp_listKeyref_0_0_1_0_1 FOREIGN KEY ( from_list_id ) REFERENCES pdbx_reference_linked_entity_comp_list ( list_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_reference_moleculeKeyref_0_0_0_0'])
--ALTER TABLE pdbx_prd_audit ADD CONSTRAINT KR_pdbx_reference_moleculeKeyref_0_0_0_0 FOREIGN KEY ( prd_id ) REFERENCES pdbx_reference_molecule ( prd_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_reference_moleculeKeyref_0_0_1_0'])
--ALTER TABLE pdbx_reference_entity_list ADD CONSTRAINT KR_pdbx_reference_moleculeKeyref_0_0_1_0 FOREIGN KEY ( prd_id ) REFERENCES pdbx_reference_molecule ( prd_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_reference_moleculeKeyref_0_0_2_0'])
--ALTER TABLE pdbx_reference_entity_subcomponents ADD CONSTRAINT KR_pdbx_reference_moleculeKeyref_0_0_2_0 FOREIGN KEY ( prd_id ) REFERENCES pdbx_reference_molecule ( prd_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_reference_molecule_familyKeyref_0_0_0_0'])
--ALTER TABLE pdbx_family_prd_audit ADD CONSTRAINT KR_pdbx_reference_molecule_familyKeyref_0_0_0_0 FOREIGN KEY ( family_prd_id ) REFERENCES pdbx_reference_molecule_family ( family_prd_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_reference_molecule_familyKeyref_0_0_1_0'])
--ALTER TABLE pdbx_reference_molecule_list ADD CONSTRAINT KR_pdbx_reference_molecule_familyKeyref_0_0_1_0 FOREIGN KEY ( family_prd_id ) REFERENCES pdbx_reference_molecule_family ( family_prd_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_reference_molecule_listKeyref_0_0_0_0'])
--ALTER TABLE pdbx_reference_molecule_features ADD CONSTRAINT KR_pdbx_reference_molecule_listKeyref_0_0_0_0_0 FOREIGN KEY ( family_prd_id ) REFERENCES pdbx_reference_molecule_list ( family_prd_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_reference_molecule_listKeyref_0_0_0_0'])
--ALTER TABLE pdbx_reference_molecule_features ADD CONSTRAINT KR_pdbx_reference_molecule_listKeyref_0_0_0_0_1 FOREIGN KEY ( prd_id ) REFERENCES pdbx_reference_molecule_list ( prd_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_reference_molecule_listKeyref_0_0_1_0'])
--ALTER TABLE pdbx_reference_molecule_synonyms ADD CONSTRAINT KR_pdbx_reference_molecule_listKeyref_0_0_1_0_0 FOREIGN KEY ( family_prd_id ) REFERENCES pdbx_reference_molecule_list ( family_prd_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_reference_molecule_listKeyref_0_0_1_0'])
--ALTER TABLE pdbx_reference_molecule_synonyms ADD CONSTRAINT KR_pdbx_reference_molecule_listKeyref_0_0_1_0_1 FOREIGN KEY ( prd_id ) REFERENCES pdbx_reference_molecule_list ( prd_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_refine_tlsKeyref_0_0_0_0'])
--ALTER TABLE pdbx_atom_site_aniso_tls ADD CONSTRAINT KR_pdbx_refine_tlsKeyref_0_0_0_0 FOREIGN KEY ( tls_group_id ) REFERENCES pdbx_refine_tls ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_refine_tlsKeyref_0_0_1_0'])
--ALTER TABLE pdbx_refine_tls_group ADD CONSTRAINT KR_pdbx_refine_tlsKeyref_0_0_1_0 FOREIGN KEY ( refine_tls_id ) REFERENCES pdbx_refine_tls ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_struct_assemblyKeyref_0_0_0_0'])
--ALTER TABLE pdbx_struct_assembly_auth_classification ADD CONSTRAINT KR_pdbx_struct_assemblyKeyref_0_0_0_0 FOREIGN KEY ( assembly_id ) REFERENCES pdbx_struct_assembly ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_struct_assemblyKeyref_0_0_1_0'])
--ALTER TABLE pdbx_struct_assembly_auth_evidence ADD CONSTRAINT KR_pdbx_struct_assemblyKeyref_0_0_1_0 FOREIGN KEY ( assembly_id ) REFERENCES pdbx_struct_assembly ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_struct_assemblyKeyref_0_0_2_0'])
--ALTER TABLE pdbx_struct_assembly_gen ADD CONSTRAINT KR_pdbx_struct_assemblyKeyref_0_0_2_0 FOREIGN KEY ( assembly_id ) REFERENCES pdbx_struct_assembly ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_struct_assembly_depositor_infoKeyref_0_0_0_0'])
--ALTER TABLE pdbx_struct_assembly_auth_evidence_depositor_info ADD CONSTRAINT KR_pdbx_struct_assembly_depositor_infoKeyref_0_0_0_0 FOREIGN KEY ( assembly_id ) REFERENCES pdbx_struct_assembly_depositor_info ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_struct_assembly_depositor_infoKeyref_0_0_1_0'])
--ALTER TABLE pdbx_struct_assembly_gen_depositor_info ADD CONSTRAINT KR_pdbx_struct_assembly_depositor_infoKeyref_0_0_1_0 FOREIGN KEY ( assembly_id ) REFERENCES pdbx_struct_assembly_depositor_info ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_struct_entity_instKeyref_0_0_0_0'])
--ALTER TABLE pdbx_struct_asym_gen ADD CONSTRAINT KR_pdbx_struct_entity_instKeyref_0_0_0_0 FOREIGN KEY ( entity_inst_id ) REFERENCES pdbx_struct_entity_inst ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_struct_entity_instKeyref_0_0_1_0'])
--ALTER TABLE pdbx_struct_msym_gen ADD CONSTRAINT KR_pdbx_struct_entity_instKeyref_0_0_1_0 FOREIGN KEY ( entity_inst_id ) REFERENCES pdbx_struct_entity_inst ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_struct_group_listKeyref_0_0_0_0'])
--ALTER TABLE pdbx_struct_group_component_range ADD CONSTRAINT KR_pdbx_struct_group_listKeyref_0_0_0_0 FOREIGN KEY ( struct_group_id ) REFERENCES pdbx_struct_group_list ( struct_group_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_struct_group_listKeyref_0_0_1_0'])
--ALTER TABLE pdbx_struct_group_components ADD CONSTRAINT KR_pdbx_struct_group_listKeyref_0_0_1_0 FOREIGN KEY ( struct_group_id ) REFERENCES pdbx_struct_group_list ( struct_group_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_struct_ref_seq_featureKeyref_0_0_0_0'])
--ALTER TABLE pdbx_struct_ref_seq_feature_prop ADD CONSTRAINT KR_pdbx_struct_ref_seq_featureKeyref_0_0_0_0 FOREIGN KEY ( feature_id ) REFERENCES pdbx_struct_ref_seq_feature ( feature_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_validate_planesKeyref_0_0_0_0'])
--ALTER TABLE pdbx_validate_planes_atom ADD CONSTRAINT KR_pdbx_validate_planesKeyref_0_0_0_0 FOREIGN KEY ( plane_id ) REFERENCES pdbx_validate_planes ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_view_categoryKeyref_0_0_0_0'])
--ALTER TABLE pdbx_view_item ADD CONSTRAINT KR_pdbx_view_categoryKeyref_0_0_0_0 FOREIGN KEY ( category_id ) REFERENCES pdbx_view_category ( category_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='pdbx_view_category_groupKeyref_0_0_0_0'])
--ALTER TABLE pdbx_view_category ADD CONSTRAINT KR_pdbx_view_category_groupKeyref_0_0_0_0 FOREIGN KEY ( view_group_id ) REFERENCES pdbx_view_category_group ( view_group_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='phasing_MAD_exptKeyref_0_0_0_0'])
--ALTER TABLE "phasing_MAD_clust" ADD CONSTRAINT KR_phasing_MAD_exptKeyref_0_0_0_0 FOREIGN KEY ( expt_id ) REFERENCES "phasing_MAD_expt" ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='phasing_MAD_exptKeyref_0_0_1_0'])
--ALTER TABLE "phasing_MAD_ratio" ADD CONSTRAINT KR_phasing_MAD_exptKeyref_0_0_1_0 FOREIGN KEY ( expt_id ) REFERENCES "phasing_MAD_expt" ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='phasing_MAD_exptKeyref_0_0_2_0'])
--ALTER TABLE "phasing_MAD_set" ADD CONSTRAINT KR_phasing_MAD_exptKeyref_0_0_2_0 FOREIGN KEY ( expt_id ) REFERENCES "phasing_MAD_expt" ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='phasing_MIR_derKeyref_0_0_0_0'])
--ALTER TABLE "phasing_MIR_der_refln" ADD CONSTRAINT KR_phasing_MIR_derKeyref_0_0_0_0 FOREIGN KEY ( der_id ) REFERENCES "phasing_MIR_der" ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='phasing_MIR_derKeyref_0_0_1_0'])
--ALTER TABLE "phasing_MIR_der_shell" ADD CONSTRAINT KR_phasing_MIR_derKeyref_0_0_1_0 FOREIGN KEY ( der_id ) REFERENCES "phasing_MIR_der" ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='phasing_MIR_derKeyref_0_0_2_0'])
--ALTER TABLE "phasing_MIR_der_site" ADD CONSTRAINT KR_phasing_MIR_derKeyref_0_0_2_0 FOREIGN KEY ( der_id ) REFERENCES "phasing_MIR_der" ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='phasing_setKeyref_0_0_0_0'])
--ALTER TABLE "phasing_MAD_set" ADD CONSTRAINT KR_phasing_setKeyref_0_0_0_0 FOREIGN KEY ( set_id ) REFERENCES phasing_set ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='phasing_setKeyref_0_0_1_0'])
--ALTER TABLE "phasing_MIR_der" ADD CONSTRAINT KR_phasing_setKeyref_0_0_1_0 FOREIGN KEY ( der_set_id ) REFERENCES phasing_set ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='phasing_setKeyref_0_0_2_0'])
--ALTER TABLE "phasing_MIR_der_refln" ADD CONSTRAINT KR_phasing_setKeyref_0_0_2_0 FOREIGN KEY ( set_id ) REFERENCES phasing_set ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='phasing_setKeyref_0_0_3_0'])
--ALTER TABLE phasing_set_refln ADD CONSTRAINT KR_phasing_setKeyref_0_0_3_0 FOREIGN KEY ( set_id ) REFERENCES phasing_set ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='struct_asymKeyref_1_0_0_0'])
--ALTER TABLE pdbx_coordinate_model ADD CONSTRAINT KR_struct_asymKeyref_1_0_0_0 FOREIGN KEY ( asym_id ) REFERENCES struct_asym ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='struct_asymKeyref_1_0_1_0'])
--ALTER TABLE pdbx_linked_entity_instance_list ADD CONSTRAINT KR_struct_asymKeyref_1_0_1_0 FOREIGN KEY ( asym_id ) REFERENCES struct_asym ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='struct_asymKeyref_1_0_2_0'])
--ALTER TABLE pdbx_molecule ADD CONSTRAINT KR_struct_asymKeyref_1_0_2_0 FOREIGN KEY ( asym_id ) REFERENCES struct_asym ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='struct_asymKeyref_1_0_3_0'])
--ALTER TABLE pdbx_sifts_unp_segments ADD CONSTRAINT KR_struct_asymKeyref_1_0_3_0 FOREIGN KEY ( asym_id ) REFERENCES struct_asym ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='struct_asymKeyref_1_0_4_0'])
--ALTER TABLE pdbx_sifts_xref_db ADD CONSTRAINT KR_struct_asymKeyref_1_0_4_0 FOREIGN KEY ( asym_id ) REFERENCES struct_asym ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='struct_asymKeyref_1_0_5_0'])
--ALTER TABLE pdbx_sifts_xref_db_segments ADD CONSTRAINT KR_struct_asymKeyref_1_0_5_0 FOREIGN KEY ( asym_id ) REFERENCES struct_asym ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='struct_asymKeyref_1_0_6_0'])
--ALTER TABLE pdbx_struct_ncs_virus_gen ADD CONSTRAINT KR_struct_asymKeyref_1_0_6_0 FOREIGN KEY ( asym_id ) REFERENCES struct_asym ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='struct_asymKeyref_1_0_7_0'])
--ALTER TABLE struct_biol_gen ADD CONSTRAINT KR_struct_asymKeyref_1_0_7_0 FOREIGN KEY ( asym_id ) REFERENCES struct_asym ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='struct_biolKeyref_0_0_0_0'])
--ALTER TABLE pdbx_entity_assembly ADD CONSTRAINT KR_struct_biolKeyref_0_0_0_0 FOREIGN KEY ( biol_id ) REFERENCES struct_biol ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='struct_biolKeyref_0_0_1_0'])
--ALTER TABLE pdbx_feature_assembly ADD CONSTRAINT KR_struct_biolKeyref_0_0_1_0 FOREIGN KEY ( assembly_id ) REFERENCES struct_biol ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='struct_biolKeyref_0_0_2_0'])
--ALTER TABLE pdbx_struct_biol_func ADD CONSTRAINT KR_struct_biolKeyref_0_0_2_0 FOREIGN KEY ( biol_id ) REFERENCES struct_biol ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='struct_biolKeyref_0_0_3_0'])
--ALTER TABLE struct_biol_gen ADD CONSTRAINT KR_struct_biolKeyref_0_0_3_0 FOREIGN KEY ( biol_id ) REFERENCES struct_biol ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='struct_biolKeyref_0_0_4_0'])
--ALTER TABLE struct_biol_keywords ADD CONSTRAINT KR_struct_biolKeyref_0_0_4_0 FOREIGN KEY ( biol_id ) REFERENCES struct_biol ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='struct_biolKeyref_0_0_5_0'])
--ALTER TABLE struct_biol_view ADD CONSTRAINT KR_struct_biolKeyref_0_0_5_0 FOREIGN KEY ( biol_id ) REFERENCES struct_biol ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='struct_conf_typeKeyref_0_0_0_0'])
--ALTER TABLE struct_conf ADD CONSTRAINT KR_struct_conf_typeKeyref_0_0_0_0 FOREIGN KEY ( conf_type_id ) REFERENCES struct_conf_type ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='struct_conn_typeKeyref_0_0_0_0'])
--ALTER TABLE struct_conn ADD CONSTRAINT KR_struct_conn_typeKeyref_0_0_0_0 FOREIGN KEY ( conn_type_id ) REFERENCES struct_conn_type ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='struct_ncs_domKeyref_2_0_0_0'])
--ALTER TABLE struct_ncs_dom_lim ADD CONSTRAINT KR_struct_ncs_domKeyref_2_0_0_0_0 FOREIGN KEY ( dom_id ) REFERENCES struct_ncs_dom ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='struct_ncs_domKeyref_2_0_0_0'])
--ALTER TABLE struct_ncs_dom_lim ADD CONSTRAINT KR_struct_ncs_domKeyref_2_0_0_0_1 FOREIGN KEY ( pdbx_ens_id ) REFERENCES struct_ncs_dom ( pdbx_ens_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='struct_ncs_ensKeyref_0_0_0_0'])
--ALTER TABLE struct_ncs_dom ADD CONSTRAINT KR_struct_ncs_ensKeyref_0_0_0_0 FOREIGN KEY ( pdbx_ens_id ) REFERENCES struct_ncs_ens ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='struct_ncs_ensKeyref_0_0_1_0'])
--ALTER TABLE struct_ncs_ens_gen ADD CONSTRAINT KR_struct_ncs_ensKeyref_0_0_1_0 FOREIGN KEY ( ens_id ) REFERENCES struct_ncs_ens ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='struct_ncs_operKeyref_0_0_0_0'])
--ALTER TABLE pdbx_struct_ncs_virus_gen ADD CONSTRAINT KR_struct_ncs_operKeyref_0_0_0_0 FOREIGN KEY ( oper_id ) REFERENCES struct_ncs_oper ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='struct_ncs_operKeyref_0_0_1_0'])
--ALTER TABLE struct_ncs_ens_gen ADD CONSTRAINT KR_struct_ncs_operKeyref_0_0_1_0 FOREIGN KEY ( oper_id ) REFERENCES struct_ncs_oper ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='struct_refKeyref_0_0_0_0'])
--ALTER TABLE struct_ref_seq ADD CONSTRAINT KR_struct_refKeyref_0_0_0_0 FOREIGN KEY ( ref_id ) REFERENCES struct_ref ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='struct_ref_seqKeyref_0_0_0_0'])
--ALTER TABLE struct_ref_seq_dif ADD CONSTRAINT KR_struct_ref_seqKeyref_0_0_0_0 FOREIGN KEY ( align_id ) REFERENCES struct_ref_seq ( align_id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='struct_sheetKeyref_0_0_0_0'])
--ALTER TABLE pdbx_struct_sheet_hbond ADD CONSTRAINT KR_struct_sheetKeyref_0_0_0_0 FOREIGN KEY ( sheet_id ) REFERENCES struct_sheet ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='struct_sheetKeyref_0_0_1_0'])
--ALTER TABLE struct_sheet_hbond ADD CONSTRAINT KR_struct_sheetKeyref_0_0_1_0 FOREIGN KEY ( sheet_id ) REFERENCES struct_sheet ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='struct_sheetKeyref_0_0_2_0'])
--ALTER TABLE struct_sheet_order ADD CONSTRAINT KR_struct_sheetKeyref_0_0_2_0 FOREIGN KEY ( sheet_id ) REFERENCES struct_sheet ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='struct_sheetKeyref_0_0_3_0'])
--ALTER TABLE struct_sheet_range ADD CONSTRAINT KR_struct_sheetKeyref_0_0_3_0 FOREIGN KEY ( sheet_id ) REFERENCES struct_sheet ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='struct_sheetKeyref_0_0_4_0'])
--ALTER TABLE struct_sheet_topology ADD CONSTRAINT KR_struct_sheetKeyref_0_0_4_0 FOREIGN KEY ( sheet_id ) REFERENCES struct_sheet ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='struct_siteKeyref_0_0_0_0'])
--ALTER TABLE struct_site_gen ADD CONSTRAINT KR_struct_siteKeyref_0_0_0_0 FOREIGN KEY ( site_id ) REFERENCES struct_site ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='struct_siteKeyref_0_0_1_0'])
--ALTER TABLE struct_site_keywords ADD CONSTRAINT KR_struct_siteKeyref_0_0_1_0 FOREIGN KEY ( site_id ) REFERENCES struct_site ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;
-- (derived from xsd:keyref[@name='struct_siteKeyref_0_0_2_0'])
--ALTER TABLE struct_site_view ADD CONSTRAINT KR_struct_siteKeyref_0_0_2_0 FOREIGN KEY ( site_id ) REFERENCES struct_site ( id ) ON DELETE CASCADE NOT VALID DEFERRABLE INITIALLY DEFERRED;