PDBx/mmCIF
A Member of the wwPDB
英語原文（wwPDB）

PDBフォーマットの各項目とPDBx/mmCIFのデータ項目との対応

最終更新日：2018年10月17日

このページではPDBフォーマットの各項目と、PDBx/mmCIFのデータ項目との対応を一覧にして示しています。以下のリストに示したPDBフォーマットの各項目は、mmCIFのデータ項目との対応表へのリンクになっています。各mmCIFのデータ項目はそれぞれ対応する辞書定義ページにリンクされています。

OBSLTE

PDBフォーマットの項目名 mmCIFデータ項目
Section _pdbx_database_PDB_obs_spr.id
行継続表示（continuation） （対応項目なし）
置き換え日（sprsdeDate） _pdbx_database_PDB_obs_spr.date
旧ID _pdbx_database_PDB_obs_spr.replace_pdb_id
新ID _pdbx_database_PDB_obs_spr.pdb_id

TITLE

PDBフォーマットの項目名 mmCIFデータ項目
Section （対応項目なし）
行継続表示（continuation） （対応項目なし）
Title _struct.title

CAVEAT

PDBフォーマットの項目名 mmCIFデータ項目
Section （該当項目なし）
Continuation （該当項目なし）
PDB_ID _database_PDB_caveat.id
Comment _database_PDB_caveat.text

COMPND

PDBフォーマットのキーワード名 mmCIFデータ項目
MOLECULE _entity.pdbx_description
FRAGMENT _entity.pdbx_fragment
SYNONYM _entity_name_com.name
EC _entity.pdbx_ec
MUTATION _entity.pdbx_mutation
OTHER_DETAILS _entity.details

SOURCE

PDBフォーマットのキーワード名 mmCIFデータ項目
FRAGMENT _entity_src_nat.pdbx_fragment - and/or -
_entity_src_gen.pdbx_gene_src_fragment
ORGANISM_SCIENTIFIC _entity_src_nat.pdbx_organism_scientific - and/or -
_entity_src_gen.pdbx_gene_src_scientific_name - and/or -
_pdbx_entity_src_syn.organism_scientific
ORGANISM_COMMON _entity_src_nat.common_name - and/or -
_entity_src_gen.gene_src_common_name - and/or -
_pdbx_entity_src_syn.organism_common_name
ORGANISM_TAXID _entity_src_nat.pdbx_ncbi_taxonomy_id - and/or -
_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id - and/or -
_pdbx_entity_src_syn.ncbi_taxonomy_id
STRAIN _entity_src_nat.strain - and/or -
_entity_src_gen.gene_src_strain
VARIANT _entity_src_nat.pdbx_variant - and/or -
_entity_src_gen.pdbx_gene_src_variant
CELL_LINE _entity_src_nat.pdbx_cell_line - and/or -
_entity_src_gen.pdbx_gene_src_cell_line
ATCC _entity_src_nat.pdbx_atcc - and/or -
_entity_src_gen.pdbx_gene_src_atcc
ORGAN _entity_src_nat.pdbx_organ - and/or -
_entity_src_gen.pdbx_gene_src_organ
TISSUE _entity_src_nat.tissue - and/or -
_entity_src_gen.gene_src_tissue
CELL _entity_src_nat.pdbx_cell - and/or -
_entity_src_gen.pdbx_gene_src_cell
ORGANELLE _entity_src_nat.pdbx_organelle - and/or -
_entity_src_gen.pdbx_gene_src_organelle
SECRETION _entity_src_nat.pdbx_secretion
CELLULAR_LOCATION _entity_src_nat.pdbx_cellular_location - and/or -
_entity_src_gen.pdbx_gene_src_cellular_location
PLASMID _entity_src_nat.pdbx_plasmid_name
GENE _entity_src_gen.pdbx_gene_src_gene
EXPRESSION_SYSTEM _entity_src_gen.pdbx_host_org_scientific_name
EXPRESSION_SYSTEM_COMMON _entity_src_gen.host_org_common_name
EXPRESSION_SYSTEM_TAXID _entity_src_gen.pdbx_host_org_ncbi_taxonomy_id
EXPRESSION_SYSTEM_STRAIN _entity_src_gen.pdbx_host_org_strain
EXPRESSION_SYSTEM_VARIANT _entity_src_gen.pdbx_host_org_variant
EXPRESSION_SYSTEM_CELL_LINE _entity_src_gen.pdbx_host_org_cell_line
EXPRESSION_SYSTEM_ATCC_NUMBER _entity_src_gen.pdbx_host_org_atcc
EXPRESSION_SYSTEM_ORGAN _entity_src_gen.pdbx_host_org_organ
EXPRESSION_SYSTEM_TISSUE _entity_src_gen.pdbx_host_org_tissue
EXPRESSION_SYSTEM_CELL _entity_src_gen.pdbx_host_org_cell
EXPRESSION_SYSTEM_ORGANELLE _entity_src_gen.pdbx_host_org_organelle
EXPRESSION_SYSTEM_CELLULAR_LOCATION _entity_src_gen.pdbx_host_org_cellular_location
EXPRESSION_SYSTEM_VECTOR_TYPE _entity_src_gen.pdbx_host_org_vector_type
EXPRESSION_SYSTEM_VECTOR _entity_src_gen.pdbx_host_org_vector
EXPRESSION_SYSTEM_PLASMID _entity_src_gen.plasmid_name
EXPRESSION_SYSTEM_GENE _entity_src_gen.pdbx_host_org_gene
OTHER_DETAILS _entity_src_nat.details - and/or -
_entity_src_gen.pdbx_description - and/or -
_pdbx_entity_src_syn.details

KEYWDS

PDBフォーマットの項目名 mmCIFデータ項目
Section （該当項目なし）
Continuation （該当項目なし）
Keywords_PDB _struct_keywords.text

EXPDTA

PDBフォーマットの項目名 mmCIFデータ項目
Section （該当項目なし）
Continuation （該当項目なし）
Experimental_Technique _exptl.method

MDLTYP

PDBフォーマットの項目名 mmCIFデータ項目
Section （該当項目なし）
Continuation （該当項目なし）
Details _struct.pdbx_model_type_details

AUTHOR

PDBフォーマットの項目名 mmCIFデータ項目
Section （該当項目なし）
Continuation （該当項目なし）
Author1 _audit_author.name

REVDAT

PDBフォーマットの項目名 mmCIFデータ項目
Section （該当項目なし）
Revision_Number _database_PDB_rev.num
Continuation （該当項目なし）
Revision_Date _database_PDB_rev.date
Revision_ID _database_PDB_rev.replaces
Revision_Type _database_PDB_rev.mod_type
Revision_Record1 _database_PDB_rev_record.type
Revision_Record2 _database_PDB_rev_record.type
Revision_Record3 _database_PDB_rev_record.type
Revision_Record4 _database_PDB_rev_record.type

SPRSDE

PDBフォーマットの項目名 mmCIFデータ項目
Section _pdbx_database_PDB_obs_spr.id
Continuation （該当項目なし）
Date _pdbx_database_PDB_obs_spr.date
ID_new _pdbx_database_PDB_obs_spr.pdb_id
ID_old _pdbx_database_PDB_obs_spr.replace_pdb_id

REMARK 3 (Program X-PLOR)

PDBフォーマットの項目名 mmCIFデータ項目
REFINEMENT.
PROGRAM : X-PLOR _software.name
AUTHORS :
DATA USED IN REFINEMENT.
RESOLUTION RANGE HIGH (ANGSTROMS) : _refine.ls_d_res_high
RESOLUTION RANGE LOW (ANGSTROMS) : _refine.ls_d_res_low
DATA CUTOFF (SIGMA(F)) : _refine.pdbx_ls_sigma_F
DATA CUTOFF HIGH (ABS(F)) : _refine.pdbx_data_cutoff_high_absF
DATA CUTOFF LOW (ABS(F)) : _refine.pdbx_data_cutoff_low_absF
COMPLETENESS (WORKING+TEST) (%) : _refine.ls_percent_reflns_obs
NUMBER OF REFLECTIONS : _refine.ls_number_reflns_obs
FIT TO DATA USED IN REFINEMENT.
CROSS-VALIDATION METHOD : _refine.pdbx_ls_cross_valid_method
FREE R VALUE TEST SET SELECTION : _refine.pdbx_R_Free_selection_details
R VALUE (WORKING SET) : _refine.ls_R_factor_R_work
FREE R VALUE : _refine.ls_R_factor_R_free
FREE R VALUE TEST SET SIZE (%) : _refine.ls_percent_reflns_R_free
FREE R VALUE TEST SET COUNT : _refine.ls_number_reflns_R_free
ESTIMATED ERROR OF FREE R VALUE : _refine.ls_R_factor_R_free_error
FIT IN THE HIGHEST RESOLUTION BIN.
TOTAL NUMBER OF BINS USED : _refine_ls_shell.pdbx_total_number_of_bins_used
BIN RESOLUTION RANGE HIGH (A) : _refine_ls_shell.d_res_high
BIN RESOLUTION RANGE LOW (A) : _refine_ls_shell.d_res_low
BIN COMPLETENESS (WORKING+TEST) (%) : _refine_ls_shell.percent_reflns_obs
REFLECTIONS IN BIN (WORKING SET) : _refine_ls_shell.number_reflns_R_work
BIN R VALUE (WORKING SET) : _refine_ls_shell.R_factor_R_work
BIN FREE R VALUE : _refine_ls_shell.R_factor_R_free
BIN FREE R VALUE TEST SET SIZE (%) : _refine_ls_shell.percent_reflns_R_free
BIN FREE R VALUE TEST SET COUNT : _refine_ls_shell.number_reflns_R_free
ESTIMATED ERROR OF BIN FREE R VALUE : _refine_ls_shell.R_factor_R_free_error
NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
PROTEIN ATOMS : _refine_hist.pdbx_number_atoms_protein
NUCLEIC ACID ATOMS : _refine_hist.pdbx_number_atoms_nucleic_acid
HETEROGEN ATOMS : _refine_hist.pdbx_number_atoms_ligand
SOLVENT ATOMS : _refine_hist.number_atoms_solvent
B VALUES.
B VALUE TYPE : _refine.pdbx_TLS_residual_ADP_flag
FROM WILSON PLOT (A**2) : _reflns.B_iso_Wilson_estimate
MEAN B VALUE (OVERALL, A**2) : _refine.B_iso_mean
OVERALL ANISOTROPIC B VALUE.
B11 (A**2) : _refine.aniso_B[1][1]
B22 (A**2) : _refine.aniso_B[2][2]
B33 (A**2) : _refine.aniso_B[3][3]
B12 (A**2) : _refine.aniso_B[1][2]
B13 (A**2) : _refine.aniso_B[1][3]
B23 (A**2) : _refine.aniso_B[2][3]
ESTIMATED COORDINATE ERROR.
ESD FROM LUZZATI PLOT (A) : _refine_analyze.Luzzati_coordinate_error_obs
ESD FROM SIGMAA (A) : _refine_analyze.Luzzati_sigma_a_obs
LOW RESOLUTION CUTOFF (A) : _refine_analyze.Luzzati_d_res_low_obs
CROSS-VALIDATED ESTIMATED COORDINATE ERROR.
ESD FROM C-V LUZZATI PLOT (A) : _refine_analyze.Luzzati_coordinate_error_free
ESD FROM C-V SIGMAA (A) : _refine_analyze.Luzzati_sigma_a_free
RMS DEVIATIONS FROM IDEAL VALUES. _refine_ls_restr.dev_ideal
BOND LENGTHS (A) :x_bond_d
BOND ANGLES (DEGREES) :x_angle_deg
DIHEDRAL ANGLES (DEGREES) :x_dihedral_angle_d
IMPROPER ANGLES (DEGREES) :x_improper_angle_d
ISOTROPIC THERMAL MODEL : _refine.pdbx_isotropic_thermal_model
ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA _refine_ls_restr.dev_ideal - and/or -
_refine_ls_restr.dev_ideal_target
MAIN-CHAIN BOND (A**2) :x_mcbond_it
MAIN-CHAIN ANGLE (A**2) :x_mcangle_it
SIDE-CHAIN BOND (A**2) :x_scbond_it
SIDE-CHAIN ANGLE (A**2) :x_scangle_it
NCS MODEL : _refine_ls_restr_ncs.ncs_model_details
NCS RESTRAINTS. RMS SIGMA/WEIGHT
GROUP POSITIONAL (A) : _refine_ls_restr_ncs.dom_id - and/or -
_refine_ls_restr_ncs.rms_dev_position - and/or -
_refine_ls_restr_ncs.weight_position
GROUP B-FACTOR (A**2) : _refine_ls_restr_ncs.dom_id - and/or -
_refine_ls_restr_ncs.rms_dev_B_iso - and/or -
_refine_ls_restr_ncs.weight_B_iso
PARAMETER FILE : _pdbx_xplor_file.serial_no - and/or -
_pdbx_xplor_file.param_file
TOPOLOGY FILE : _pdbx_xplor_file.serial_no - and/or -
_pdbx_xplor_file.topol_file
OTHER REFINEMENT REMARKS: _refine.details

REMARK 3 (Program CNS)

PDBフォーマットの項目名 mmCIFデータ項目
REFINEMENT.
PROGRAM : CNS _software.name
AUTHORS :
REFINEMENT TARGET : _refine.pdbx_stereochemistry_target_values
DATA USED IN REFINEMENT.
RESOLUTION RANGE HIGH (ANGSTROMS) : _refine.ls_d_res_high
RESOLUTION RANGE LOW (ANGSTROMS) : _refine.ls_d_res_low
DATA CUTOFF (SIGMA(F)) : _refine.pdbx_ls_sigma_F
DATA CUTOFF HIGH (ABS(F)) : _refine.pdbx_data_cutoff_high_absF
DATA CUTOFF LOW (ABS(F)) : _refine.pdbx_data_cutoff_low_absF
COMPLETENESS (WORKING+TEST) (%) : _refine.ls_percent_reflns_obs
NUMBER OF REFLECTIONS : _refine.ls_number_reflns_obs
FIT TO DATA USED IN REFINEMENT.
CROSS-VALIDATION METHOD : _refine.pdbx_ls_cross_valid_method
FREE R VALUE TEST SET SELECTION : _refine.pdbx_R_Free_selection_details
R VALUE (WORKING SET) : _refine.ls_R_factor_R_work
FREE R VALUE : _refine.ls_R_factor_R_free
FREE R VALUE TEST SET SIZE (%) : _refine.ls_percent_reflns_R_free
FREE R VALUE TEST SET COUNT : _refine.ls_number_reflns_R_free
ESTIMATED ERROR OF FREE R VALUE : _refine.ls_R_factor_R_free_error
FIT IN THE HIGHEST RESOLUTION BIN.
TOTAL NUMBER OF BINS USED : _refine_ls_shell.pdbx_total_number_of_bins_used
BIN RESOLUTION RANGE HIGH (A) : _refine_ls_shell.d_res_high
BIN RESOLUTION RANGE LOW (A) : _refine_ls_shell.d_res_low
BIN COMPLETENESS (WORKING+TEST) (%) : _refine_ls_shell.percent_reflns_obs
REFLECTIONS IN BIN (WORKING SET) : _refine_ls_shell.number_reflns_R_work
BIN R VALUE (WORKING SET) : _refine_ls_shell.R_factor_R_work
BIN FREE R VALUE : _refine_ls_shell.R_factor_R_free
BIN FREE R VALUE TEST SET SIZE (%) : _refine_ls_shell.percent_reflns_R_free
BIN FREE R VALUE TEST SET COUNT : _refine_ls_shell.number_reflns_R_free
ESTIMATED ERROR OF BIN FREE R VALUE : _refine_ls_shell.R_factor_R_free_error
NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
PROTEIN ATOMS : _refine_hist.pdbx_number_atoms_protein
NUCLEIC ACID ATOMS : _refine_hist.pdbx_number_atoms_nucleic_acid
HETEROGEN ATOMS : _refine_hist.pdbx_number_atoms_ligand
SOLVENT ATOMS : _refine_hist.number_atoms_solvent
B VALUES.
B VALUE TYPE : _refine.pdbx_TLS_residual_ADP_flag
FROM WILSON PLOT (A**2) : _reflns.B_iso_Wilson_estimate
MEAN B VALUE (OVERALL, A**2) : _refine.B_iso_mean
OVERALL ANISOTROPIC B VALUE.
B11 (A**2) : _refine.aniso_B[1][1]
B22 (A**2) : _refine.aniso_B[2][2]
B33 (A**2) : _refine.aniso_B[3][3]
B12 (A**2) : _refine.aniso_B[1][2]
B13 (A**2) : _refine.aniso_B[1][3]
B23 (A**2) : _refine.aniso_B[2][3]
ESTIMATED COORDINATE ERROR.
ESD FROM LUZZATI PLOT (A) : _refine_analyze.Luzzati_coordinate_error_obs
ESD FROM SIGMAA (A) : _refine_analyze.Luzzati_sigma_a_obs
LOW RESOLUTION CUTOFF (A) : _refine_analyze.Luzzati_d_res_low_obs
CROSS-VALIDATED ESTIMATED COORDINATE ERROR.
ESD FROM C-V LUZZATI PLOT (A) : _refine_analyze.Luzzati_coordinate_error_free
ESD FROM C-V SIGMAA (A) : _refine_analyze.Luzzati_sigma_a_free
RMS DEVIATIONS FROM IDEAL VALUES. _refine_ls_restr.dev_ideal
BOND LENGTHS (A) :c_bond_d
BOND ANGLES (DEGREES) :c_angle_deg
DIHEDRAL ANGLES (DEGREES) :c_dihedral_angle_d
IMPROPER ANGLES (DEGREES) :c_improper_angle_d
ISOTROPIC THERMAL MODEL : _refine.pdbx_isotropic_thermal_model
ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA _refine_ls_restr.dev_ideal - and/or -
_refine_ls_restr.dev_ideal_target
MAIN-CHAIN BOND (A**2) :c_mcbond_it
MAIN-CHAIN ANGLE (A**2) :c_mcangle_it
SIDE-CHAIN BOND (A**2) :c_scbond_it
SIDE-CHAIN ANGLE (A**2) :c_scangle_it
BULK SOLVENT MODELING.
METHOD USED : _refine.solvent_model_details
KSOL : _refine.solvent_model_param_ksol
BSOL : _refine.solvent_model_param_bsol
NCS MODEL : _refine_ls_restr_ncs.ncs_model_details
NCS RESTRAINTS. RMS SIGMA/WEIGHT
GROUP POSITIONAL (A) : _refine_ls_restr_ncs.dom_id - and/or -
_refine_ls_restr_ncs.rms_dev_position - and/or -
_refine_ls_restr_ncs.weight_position
GROUP B-FACTOR (A**2) : _refine_ls_restr_ncs.dom_id - and/or -
_refine_ls_restr_ncs.rms_dev_B_iso - and/or -
_refine_ls_restr_ncs.weight_B_iso
PARAMETER FILE : _pdbx_xplor_file.serial_no - and/or -
_pdbx_xplor_file.param_file
TOPOLOGY FILE : _pdbx_xplor_file.serial_no - and/or -
_pdbx_xplor_file.topol_file
OTHER REFINEMENT REMARKS: _refine.details

REMARK 3 (Program CNX)

PDBフォーマットの項目名 mmCIFデータ項目
REFINEMENT.
PROGRAM : CNX _software.name
AUTHORS :
DATA USED IN REFINEMENT.
RESOLUTION RANGE HIGH (ANGSTROMS) : _refine.ls_d_res_high
RESOLUTION RANGE LOW (ANGSTROMS) : _refine.ls_d_res_low
DATA CUTOFF (SIGMA(F)) : _refine.pdbx_ls_sigma_F
DATA CUTOFF HIGH (ABS(F)) : _refine.pdbx_data_cutoff_high_absF
DATA CUTOFF LOW (ABS(F)) : _refine.pdbx_data_cutoff_low_absF
COMPLETENESS (WORKING+TEST) (%) : _refine.ls_percent_reflns_obs
NUMBER OF REFLECTIONS : _refine.ls_number_reflns_obs
FIT TO DATA USED IN REFINEMENT.
CROSS-VALIDATION METHOD : _refine.pdbx_ls_cross_valid_method
FREE R VALUE TEST SET SELECTION : _refine.pdbx_R_Free_selection_details
R VALUE (WORKING + TEST SET) : _refine.ls_R_factor_obs
R VALUE (WORKING SET) : _refine.ls_R_factor_R_work
FREE R VALUE : _refine.ls_R_factor_R_free
FREE R VALUE TEST SET SIZE (%) : _refine.ls_percent_reflns_R_free
FREE R VALUE TEST SET COUNT : _refine.ls_number_reflns_R_free
ESTIMATED ERROR OF FREE R VALUE : _refine.ls_R_factor_R_free_error
FIT/AGREEMENT OF MODEL WITH ALL DATA.
R VALUE (WORKING + TEST SET, NO CUTOFF) : _pdbx_refine.R_factor_all_no_cutoff
R VALUE (WORKING SET, NO CUTOFF) : _pdbx_refine.R_factor_obs_no_cutoff
FREE R VALUE (NO CUTOFF) : _pdbx_refine.free_R_factor_no_cutoff
FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : _pdbx_refine.free_R_val_test_set_size_perc_no_cutoff
FREE R VALUE TEST SET COUNT (NO CUTOFF) : _pdbx_refine.free_R_val_test_set_ct_no_cutoff
ESTIMATED ERROR OF FREE R VALUE (NO CUTOFF) : _pdbx_refine.free_R_error_no_cutoff
TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : _refine.ls_number_reflns_all
FIT IN THE HIGHEST RESOLUTION BIN.
TOTAL NUMBER OF BINS USED : _refine_ls_shell.pdbx_total_number_of_bins_used
BIN RESOLUTION RANGE HIGH (A) : _refine_ls_shell.d_res_high
BIN RESOLUTION RANGE LOW (A) : _refine_ls_shell.d_res_low
BIN COMPLETENESS (WORKING+TEST) (%) : _refine_ls_shell.percent_reflns_obs
REFLECTIONS IN BIN (WORKING SET) : _refine_ls_shell.number_reflns_R_work
BIN R VALUE (WORKING SET) : _refine_ls_shell.R_factor_R_work
BIN FREE R VALUE : _refine_ls_shell.R_factor_R_free
BIN FREE R VALUE TEST SET SIZE (%) : _refine_ls_shell.percent_reflns_R_free
BIN FREE R VALUE TEST SET COUNT : _refine_ls_shell.number_reflns_R_free
ESTIMATED ERROR OF BIN FREE R VALUE : _refine_ls_shell.R_factor_R_free_error
NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
PROTEIN ATOMS : _refine_hist.pdbx_number_atoms_protein
NUCLEIC ACID ATOMS : _refine_hist.pdbx_number_atoms_nucleic_acid
HETEROGEN ATOMS : _refine_hist.pdbx_number_atoms_ligand
SOLVENT ATOMS : _refine_hist.number_atoms_solvent
B VALUES.
B VALUE TYPE : _refine.pdbx_TLS_residual_ADP_flag
FROM WILSON PLOT (A**2) : _reflns.B_iso_Wilson_estimate
MEAN B VALUE (OVERALL, A**2) : _refine.B_iso_mean
OVERALL ANISOTROPIC B VALUE.
B11 (A**2) : _refine.aniso_B[1][1]
B22 (A**2) : _refine.aniso_B[2][2]
B33 (A**2) : _refine.aniso_B[3][3]
B12 (A**2) : _refine.aniso_B[1][2]
B13 (A**2) : _refine.aniso_B[1][3]
B23 (A**2) : _refine.aniso_B[2][3]
ESTIMATED COORDINATE ERROR.
ESD FROM LUZZATI PLOT (A) : _refine_analyze.Luzzati_coordinate_error_obs
ESD FROM SIGMAA (A) : _refine_analyze.Luzzati_sigma_a_obs
LOW RESOLUTION CUTOFF (A) : _refine_analyze.Luzzati_d_res_low_obs
CROSS-VALIDATED ESTIMATED COORDINATE ERROR.
ESD FROM C-V LUZZATI PLOT (A) : _refine_analyze.Luzzati_coordinate_error_free
ESD FROM C-V SIGMAA (A) : _refine_analyze.Luzzati_sigma_a_free
RMS DEVIATIONS FROM IDEAL VALUES. _refine_ls_restr.dev_ideal
BOND LENGTHS (A) :c_bond_d
BOND ANGLES (DEGREES) :c_angle_deg
DIHEDRAL ANGLES (DEGREES) :c_dihedral_angle_d
IMPROPER ANGLES (DEGREES) :c_improper_angle_d
ISOTROPIC THERMAL MODEL : _refine.pdbx_isotropic_thermal_model
ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA _refine_ls_restr.dev_ideal - and/or -
_refine_ls_restr.dev_ideal_target
MAIN-CHAIN BOND (A**2) :c_mcbond_it
MAIN-CHAIN ANGLE (A**2) :c_mcangle_it
SIDE-CHAIN BOND (A**2) :c_scbond_it
SIDE-CHAIN ANGLE (A**2) :c_scangle_it
BULK SOLVENT MODELING.
METHOD USED : _refine.solvent_model_details
KSOL : _refine.solvent_model_param_ksol
BSOL : _refine.solvent_model_param_bsol
NCS MODEL : _refine_ls_restr_ncs.ncs_model_details
NCS RESTRAINTS. RMS SIGMA/WEIGHT
GROUP POSITIONAL (A) : _refine_ls_restr_ncs.dom_id - and/or -
_refine_ls_restr_ncs.rms_dev_position - and/or -
_refine_ls_restr_ncs.weight_position
GROUP B-FACTOR (A**2) : _refine_ls_restr_ncs.dom_id - and/or -
_refine_ls_restr_ncs.rms_dev_B_iso - and/or -
_refine_ls_restr_ncs.weight_B_iso
PARAMETER FILE : _pdbx_xplor_file.serial_no - and/or -
_pdbx_xplor_file.param_file
TOPOLOGY FILE : _pdbx_xplor_file.serial_no - and/or -
_pdbx_xplor_file.topol_file
OTHER REFINEMENT REMARKS: _refine.details

REMARK 3 (Program NUCLSQ)

PDBフォーマットの項目名 mmCIFデータ項目
REFINEMENT.
PROGRAM : NUCLSQ _software.name
AUTHORS :
DATA USED IN REFINEMENT.
RESOLUTION RANGE HIGH (ANGSTROMS) : _refine.ls_d_res_high
RESOLUTION RANGE LOW (ANGSTROMS) : _refine.ls_d_res_low
DATA CUTOFF (SIGMA(F)) : _refine.pdbx_ls_sigma_F
COMPLETENESS FOR RANGE (%) : _refine.ls_percent_reflns_obs
NUMBER OF REFLECTIONS : _refine.ls_number_reflns_obs
FIT TO DATA USED IN REFINEMENT.
CROSS-VALIDATION METHOD : _refine.pdbx_ls_cross_valid_method
FREE R VALUE TEST SET SELECTION : _refine.pdbx_R_Free_selection_details
R VALUE (WORKING + TEST SET) : _refine.ls_R_factor_obs
R VALUE (WORKING SET) : _refine.ls_R_factor_R_work
FREE R VALUE : _refine.ls_R_factor_R_free
FREE R VALUE TEST SET SIZE (%) : _refine.ls_percent_reflns_R_free
FREE R VALUE TEST SET COUNT : _refine.ls_number_reflns_R_free
FIT/AGREEMENT OF MODEL WITH ALL DATA.
R VALUE (WORKING + TEST SET, NO CUTOFF) : _pdbx_refine.R_factor_all_no_cutoff
R VALUE (WORKING SET, NO CUTOFF) : _pdbx_refine.R_factor_obs_no_cutoff
FREE R VALUE (NO CUTOFF) : _pdbx_refine.free_R_factor_no_cutoff
FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : _pdbx_refine.free_R_val_test_set_size_perc_no_cutoff
FREE R VALUE TEST SET COUNT (NO CUTOFF) : _pdbx_refine.free_R_val_test_set_ct_no_cutoff
TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : _refine.ls_number_reflns_all
NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
PROTEIN ATOMS : _refine_hist.pdbx_number_atoms_protein
NUCLEIC ACID ATOMS : _refine_hist.pdbx_number_atoms_nucleic_acid
HETEROGEN ATOMS : _refine_hist.pdbx_number_atoms_ligand
SOLVENT ATOMS : _refine_hist.number_atoms_solvent
B VALUES.
B VALUE TYPE : _refine.pdbx_TLS_residual_ADP_flag
FROM WILSON PLOT (A**2) : _reflns.B_iso_Wilson_estimate
MEAN B VALUE (OVERALL, A**2) : _refine.B_iso_mean
OVERALL ANISOTROPIC B VALUE.
B11 (A**2) : _refine.aniso_B[1][1]
B22 (A**2) : _refine.aniso_B[2][2]
B33 (A**2) : _refine.aniso_B[3][3]
B12 (A**2) : _refine.aniso_B[1][2]
B13 (A**2) : _refine.aniso_B[1][3]
B23 (A**2) : _refine.aniso_B[2][3]
ESTIMATED COORDINATE ERROR.
ESD FROM LUZZATI PLOT (A) : _refine_analyze.Luzzati_coordinate_error_obs
ESD FROM SIGMAA (A) : _refine_analyze.Luzzati_sigma_a_obs
LOW RESOLUTION CUTOFF (A) : _refine_analyze.Luzzati_d_res_low_obs
RMS DEVIATIONS FROM IDEAL VALUES.
DISTANCE RESTRAINTS. RMS SIGMA _refine_ls_restr.dev_ideal - and/or -
_refine_ls_restr.dev_ideal_target
SUGAR-BASE BOND DISTANCE (A) :n_sugar_bond_d
SUGAR-BASE BOND ANGLE DISTANCE (A) :n_sugar_bond_angle_d
PHOSPHATE BONDS DISTANCE (A) :n_phos_bond_d
PHOSPHATE BOND ANGLE, H-BOND (A) :n_phos_bond_angle_d
PLANE RESTRAINT (A) :n_plane_restr
CHIRAL-CENTER RESTRAINT (A**3) :n_chiral_restr
NON-BONDED CONTACT RESTRAINTS. _refine_ls_restr.dev_ideal - and/or -
_refine_ls_restr.dev_ideal_target
SINGLE TORSION CONTACT (A) :n_singtor_nbd
MULTIPLE TORSION CONTACT (A) :n_multtor_nbd
ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA _refine_ls_restr.dev_ideal - and/or -
_refine_ls_restr.dev_ideal_target
SUGAR-BASE BONDS (A**2) :n_sugar_bond_it
SUGAR-BASE ANGLES (A**2) :n_sugar_angle_it
PHOSPHATE BONDS (A**2) :n_phos_bond_it
PHOSPHATE BOND ANGLE, H-BOND (A**2) :n_phos_angle_it
OTHER REFINEMENT REMARKS: _refine.details

REMARK 3 (Program PROLSQ)

REMARK 3 (Program PROLSQ)
PDBフォーマットの項目名 mmCIFデータ項目
Remark Field Name mmCIF Data Item
REFINEMENT.
PROGRAM : PROLSQ _software.name
AUTHORS :
DATA USED IN REFINEMENT.
RESOLUTION RANGE HIGH (ANGSTROMS) : _refine.ls_d_res_high
RESOLUTION RANGE LOW (ANGSTROMS) : _refine.ls_d_res_low
DATA CUTOFF (SIGMA(F)) : _refine.pdbx_ls_sigma_F
COMPLETENESS FOR RANGE (%) : _refine.ls_percent_reflns_obs
NUMBER OF REFLECTIONS : _refine.ls_number_reflns_obs
FIT TO DATA USED IN REFINEMENT.
CROSS-VALIDATION METHOD : _refine.pdbx_ls_cross_valid_method
FREE R VALUE TEST SET SELECTION : _refine.pdbx_R_Free_selection_details
R VALUE (WORKING + TEST SET) : _refine.ls_R_factor_obs
R VALUE (WORKING SET) : _refine.ls_R_factor_R_work
FREE R VALUE : _refine.ls_R_factor_R_free
FREE R VALUE TEST SET SIZE (%) : _refine.ls_percent_reflns_R_free
FREE R VALUE TEST SET COUNT : _refine.ls_number_reflns_R_free
FIT/AGREEMENT OF MODEL WITH ALL DATA.
R VALUE (WORKING + TEST SET, NO CUTOFF) : _pdbx_refine.R_factor_all_no_cutoff
R VALUE (WORKING SET, NO CUTOFF) : _pdbx_refine.R_factor_obs_no_cutoff
FREE R VALUE (NO CUTOFF) : _pdbx_refine.free_R_factor_no_cutoff
FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : _pdbx_refine.free_R_val_test_set_size_perc_no_cutoff
FREE R VALUE TEST SET COUNT (NO CUTOFF) : _pdbx_refine.free_R_val_test_set_ct_no_cutoff
TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : _refine.ls_number_reflns_all
NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
PROTEIN ATOMS : _refine_hist.pdbx_number_atoms_protein
NUCLEIC ACID ATOMS : _refine_hist.pdbx_number_atoms_nucleic_acid
HETEROGEN ATOMS : _refine_hist.pdbx_number_atoms_ligand
SOLVENT ATOMS : _refine_hist.number_atoms_solvent
B VALUES.
B VALUE TYPE : _refine.pdbx_TLS_residual_ADP_flag
FROM WILSON PLOT (A**2) : _reflns.B_iso_Wilson_estimate
MEAN B VALUE (OVERALL, A**2) : _refine.B_iso_mean
OVERALL ANISOTROPIC B VALUE.
B11 (A**2) : _refine.aniso_B[1][1]
B22 (A**2) : _refine.aniso_B[2][2]
B33 (A**2) : _refine.aniso_B[3][3]
B12 (A**2) : _refine.aniso_B[1][2]
B13 (A**2) : _refine.aniso_B[1][3]
B23 (A**2) : _refine.aniso_B[2][3]
ESTIMATED COORDINATE ERROR.
ESD FROM LUZZATI PLOT (A) : _refine_analyze.Luzzati_coordinate_error_obs
ESD FROM SIGMAA (A) : _refine_analyze.Luzzati_sigma_a_obs
LOW RESOLUTION CUTOFF (A) : _refine_analyze.Luzzati_d_res_low_obs
RMS DEVIATIONS FROM IDEAL VALUES.
DISTANCE RESTRAINTS. RMS SIGMA _refine_ls_restr.dev_ideal - and/or -
_refine_ls_restr.dev_ideal_target
BOND LENGTH (A) :p_bond_d
ANGLE DISTANCE (A) :p_angle_d
INTRAPLANAR 1-4 DISTANCE (A) :p_planar_d
H-BOND OR METAL COORDINATION (A) :p_hb_or_metal_coord
PLANE RESTRAINT (A) :p_plane_restr
CHIRAL-CENTER RESTRAINT (A**3) :p_chiral_restr
NON-BONDED CONTACT RESTRAINTS. _refine_ls_restr.dev_ideal - and/or -
_refine_ls_restr.dev_ideal_target
SINGLE TORSION (A) :p_singtor_nbd
MULTIPLE TORSION (A) :p_multtor_nbd
H-BOND (X...Y) (A) :p_xyhbond_nbd
H-BOND (X-H...Y) (A) :p_xhyhbond_nbd
CONFORMATIONAL TORSION ANGLE RESTRAINTS. _refine_ls_restr.dev_ideal - and/or -
_refine_ls_restr.dev_ideal_target
SPECIFIED (DEGREES) :p_special_tor
PLANAR (DEGREES) :p_planar_tor
STAGGERED (DEGREES) :p_staggered_tor
TRANSVERSE (DEGREES) :p_transverse_tor
ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA _refine_ls_restr.dev_ideal - and/or -
_refine_ls_restr.dev_ideal_target
MAIN-CHAIN BOND (A**2) :p_mcbond_it
MAIN-CHAIN ANGLE (A**2) :p_mcangle_it
SIDE-CHAIN BOND (A**2) :p_scbond_it
SIDE-CHAIN ANGLE (A**2) :p_scangle_it
OTHER REFINEMENT REMARKS: _refine.details

REMARK 3 (Program REFMAC)

PDBフォーマットの項目名 mmCIFデータ項目
REFINEMENT.
PROGRAM : REFMAC _software.name
AUTHORS :
DATA USED IN REFINEMENT.
RESOLUTION RANGE HIGH (ANGSTROMS) : _refine.ls_d_res_high
RESOLUTION RANGE LOW (ANGSTROMS) : _refine.ls_d_res_low
DATA CUTOFF (SIGMA(F)) : _refine.pdbx_ls_sigma_F
COMPLETENESS FOR RANGE (%) : _refine.ls_percent_reflns_obs
NUMBER OF REFLECTIONS : _refine.ls_number_reflns_obs
FIT TO DATA USED IN REFINEMENT.
CROSS-VALIDATION METHOD : _refine.pdbx_ls_cross_valid_method
FREE R VALUE TEST SET SELECTION : _refine.pdbx_R_Free_selection_details
R VALUE (WORKING + TEST SET) : _refine.ls_R_factor_obs
R VALUE (WORKING SET) : _refine.ls_R_factor_R_work
FREE R VALUE : _refine.ls_R_factor_R_free
FREE R VALUE TEST SET SIZE (%) : _refine.ls_percent_reflns_R_free
FREE R VALUE TEST SET COUNT : _refine.ls_number_reflns_R_free
NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
PROTEIN ATOMS : _refine_hist.pdbx_number_atoms_protein
NUCLEIC ACID ATOMS : _refine_hist.pdbx_number_atoms_nucleic_acid
HETEROGEN ATOMS : _refine_hist.pdbx_number_atoms_ligand
SOLVENT ATOMS : _refine_hist.number_atoms_solvent
B VALUES.
B VALUE TYPE : _refine.pdbx_TLS_residual_ADP_flag
FROM WILSON PLOT (A**2) : _reflns.B_iso_Wilson_estimate
MEAN B VALUE (OVERALL, A**2) : _refine.B_iso_mean
OVERALL ANISOTROPIC B VALUE.
B11 (A**2) : _refine.aniso_B[1][1]
B22 (A**2) : _refine.aniso_B[2][2]
B33 (A**2) : _refine.aniso_B[3][3]
B12 (A**2) : _refine.aniso_B[1][2]
B13 (A**2) : _refine.aniso_B[1][3]
B23 (A**2) : _refine.aniso_B[2][3]
ESTIMATED OVERALL COORDINATE ERROR.
ESU BASED ON R VALUE (A): _refine.pdbx_overall_ESU_R
ESU BASED ON FREE R VALUE (A): _refine.pdbx_overall_ESU_R_Free
ESU BASED ON MAXIMUM LIKELIHOOD (A): _refine.overall_SU_ML
ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): _refine.overall_SU_B
RMS DEVIATIONS FROM IDEAL VALUES.
DISTANCE RESTRAINTS. RMS SIGMA _refine_ls_restr.dev_ideal - and/or -
_refine_ls_restr.dev_ideal_target
BOND LENGTH (A) :p_bond_d
ANGLE DISTANCE (A) :p_angle_d
INTRAPLANAR 1-4 DISTANCE (A) :p_planar_d
H-BOND OR METAL COORDINATION (A) :p_hb_or_metal_coord
PLANE RESTRAINT (A) :p_plane_restr
CHIRAL-CENTER RESTRAINT (A**3) :p_chiral_restr
NON-BONDED CONTACT RESTRAINTS. _refine_ls_restr.dev_ideal - and/or -
_refine_ls_restr.dev_ideal_target
SINGLE TORSION (A) :p_singtor_nbd
MULTIPLE TORSION (A) :p_multtor_nbd
H-BOND (X...Y) (A) :p_xyhbond_nbd
H-BOND (X-H...Y) (A) :p_xhyhbond_nbd
CONFORMATIONAL TORSION ANGLE RESTRAINTS. _refine_ls_restr.dev_ideal - and/or -
_refine_ls_restr.dev_ideal_target
SPECIFIED (DEGREES) :p_special_tor
PLANAR (DEGREES) :p_planar_tor
STAGGERED (DEGREES) :p_staggered_tor
TRANSVERSE (DEGREES) :p_transverse_tor
ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA _refine_ls_restr.dev_ideal - and/or -
_refine_ls_restr.dev_ideal_target
MAIN-CHAIN BOND (A**2) :p_mcbond_it
MAIN-CHAIN ANGLE (A**2) :p_mcangle_it
SIDE-CHAIN BOND (A**2) :p_scbond_it
SIDE-CHAIN ANGLE (A**2) :p_scangle_it
OTHER REFINEMENT REMARKS: _refine.details

REMARK 3 (Program REFMAC 5.XXX)

PDBフォーマットの項目名 mmCIFデータ項目
REFINEMENT.
PROGRAM : REFMAC 5.XXX _software.name
AUTHORS :
REFINEMENT TARGET : _refine.pdbx_stereochemistry_target_values
DATA USED IN REFINEMENT.
RESOLUTION RANGE HIGH (ANGSTROMS) : _refine.ls_d_res_high
RESOLUTION RANGE LOW (ANGSTROMS) : _refine.ls_d_res_low
DATA CUTOFF (SIGMA(F)) : _refine.pdbx_ls_sigma_F
COMPLETENESS FOR RANGE (%) : _refine.ls_percent_reflns_obs
NUMBER OF REFLECTIONS : _refine.ls_number_reflns_obs
FIT TO DATA USED IN REFINEMENT.
CROSS-VALIDATION METHOD : _refine.pdbx_ls_cross_valid_method
FREE R VALUE TEST SET SELECTION : _refine.pdbx_R_Free_selection_details
R VALUE (WORKING + TEST SET) : _refine.ls_R_factor_obs
R VALUE (WORKING SET) : _refine.ls_R_factor_R_work
FREE R VALUE : _refine.ls_R_factor_R_free
FREE R VALUE TEST SET SIZE (%) : _refine.ls_percent_reflns_R_free
FREE R VALUE TEST SET COUNT : _refine.ls_number_reflns_R_free
FIT IN THE HIGHEST RESOLUTION BIN.
TOTAL NUMBER OF BINS USED : _refine_ls_shell.pdbx_total_number_of_bins_used
BIN RESOLUTION RANGE HIGH (A) : _refine_ls_shell.d_res_high
BIN RESOLUTION RANGE LOW (A) : _refine_ls_shell.d_res_low
REFLECTION IN BIN (WORKING SET) : _refine_ls_shell.number_reflns_R_work
BIN COMPLETENESS (WORKING+TEST) (%) : _refine_ls_shell.percent_reflns_obs
BIN R VALUE (WORKING SET) : _refine_ls_shell.R_factor_R_work
BIN FREE R VALUE SET COUNT : _refine_ls_shell.number_reflns_R_free
BIN FREE R VALUE : _refine_ls_shell.R_factor_R_free
NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
PROTEIN ATOMS : _refine_hist.pdbx_number_atoms_protein
NUCLEIC ACID ATOMS : _refine_hist.pdbx_number_atoms_nucleic_acid
HETEROGEN ATOMS : _refine_hist.pdbx_number_atoms_ligand
SOLVENT ATOMS : _refine_hist.number_atoms_solvent
B VALUES.
B VALUE TYPE : _refine.pdbx_TLS_residual_ADP_flag
FROM WILSON PLOT (A**2) : _reflns.B_iso_Wilson_estimate
MEAN B VALUE (OVERALL, A**2) : _refine.B_iso_mean
OVERALL ANISOTROPIC B VALUE.
B11 (A**2) : _refine.aniso_B[1][1]
B22 (A**2) : _refine.aniso_B[2][2]
B33 (A**2) : _refine.aniso_B[3][3]
B12 (A**2) : _refine.aniso_B[1][2]
B13 (A**2) : _refine.aniso_B[1][3]
B23 (A**2) : _refine.aniso_B[2][3]
ESTIMATED OVERALL COORDINATE ERROR.
ESU BASED ON R VALUE (A): _refine.pdbx_overall_ESU_R
ESU BASED ON FREE R VALUE (A): _refine.pdbx_overall_ESU_R_Free
ESU BASED ON MAXIMUM LIKELIHOOD (A): _refine.overall_SU_ML
ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): _refine.overall_SU_B
CORRELATION COEFFICIENTS.
CORRELATION COEFFICIENT FO-FC : _refine.correlation_coeff_Fo_to_Fc
CORRELATION COEFFICIENT FO-FC FREE : _refine.correlation_coeff_Fo_to_Fc_free
RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT _refine_ls_restr.number - and/or -
_refine_ls_restr.dev_ideal - and/or -
_refine_ls_restr.weight
BOND LENGTHS REFINED ATOMS (A):r_bond_refined_d
BOND LENGTHS OTHERS (A):r_bond_other_d
BOND ANGLES REFINED ATOMS (DEGREES):r_angle_refined_deg
BOND ANGLES OTHERS (DEGREES):r_angle_other_deg
TORSION ANGLES, PERIOD 1 (DEGREES):r_dihedral_angle_1_deg
TORSION ANGLES, PERIOD 2 (DEGREES):r_dihedral_angle_2_deg
TORSION ANGLES, PERIOD 3 (DEGREES):r_dihedral_angle_3_deg
TORSION ANGLES, PERIOD 4 (DEGREES):r_dihedral_angle_4_deg
CHIRAL-CENTER RESTRAINTS (A**3):r_chiral_restr
GENERAL PLANES REFINED ATOMS (A):r_gen_planes_refined
GENERAL PLANES OTHERS (A):r_gen_planes_other
NON-BONDED CONTACTS REFINED ATOMS (A):r_nbd_refined
NON-BONDED CONTACTS OTHERS (A):r_nbd_other
NON-BONDED TORSION REFINED ATOMS (A):r_nbtor_refined
NON-BONDED TORSION OTHERS (A):r_nbtor_other
H-BOND (X...Y) REFINED ATOMS (A):r_xyhbond_nbd_refined
H-BOND (X...Y) OTHERS (A):r_xyhbond_nbd_other
POTENTIAL METAL-ION REFINED ATOMS (A):r_metal_ion_refined
POTENTIAL METAL-ION OTHERS (A):r_metal_ion_other
SYMMETRY VDW REFINED ATOMS (A):r_symmetry_vdw_refined
SYMMETRY VDW OTHERS (A):r_symmetry_vdw_other
SYMMETRY H-BOND REFINED ATOMS (A):r_symmetry_hbond_refined
SYMMETRY H-BOND OTHERS (A):r_symmetry_hbond_other
SYMMETRY METAL-ION REFINED ATOMS (A):r_symmetry_metal_ion_refined
SYMMETRY METAL-ION OTHERS (A):r_symmetry_metal_ion_other
ISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT _refine_ls_restr.number - and/or -
_refine_ls_restr.dev_ideal - and/or -
_refine_ls_restr.weight
MAIN-CHAIN BOND REFINED ATOMS (A**2):r_mcbond_it
MAIN-CHAIN BOND OTHER ATOMS (A**2):r_mcbond_other
MAIN-CHAIN ANGLE REFINED ATOMS (A**2):r_mcangle_it
MAIN-CHAIN ANGLE OTHER ATOMS (A**2):r_mcangle_other
SIDE-CHAIN BOND REFINED ATOMS (A**2):r_scbond_it
SIDE-CHAIN BOND OTHER ATOMS (A**2):r_scbond_other
SIDE-CHAIN ANGLE REFINED ATOMS (A**2):r_scangle_it
SIDE-CHAIN ANGLE OTHER ATOMS (A**2):r_scangle_other
LONG RANGE B REFINED ATOMS (A**2):r_long_range_B_refined
LONG RANGE B OTHER ATOMS (A**2):r_long_range_B_other
ANISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT _refine_ls_restr.number - and/or -
_refine_ls_restr.dev_ideal - and/or -
_refine_ls_restr.weight
RIGID-BOND RESTRAINTS (A**2):r_rigid_bond_restr
SPHERICITY; FREE ATOMS (A**2):r_sphericity_free
SPHERICITY; BONDED ATOMS (A**2):r_sphericity_bonded
NCS RESTRAINTS STATISTICS
NUMBER OF DIFFERENT NCS GROUPS :
NCS GROUP NUMBER : _struct_ncs_dom.pdbx_ens_id
CHAIN NAMES : _struct_ncs_dom.details
NUMBER OF COMPONENTS NCS GROUP : _struct_ncs_dom_lim.dom_id
COMPONENT C SSSEQI TO C SSSEQI CODE
_struct_ncs_dom_lim.pdbx_component_id - and/or -
_struct_ncs_dom_lim.beg_auth_asym_id - and/or -
_struct_ncs_dom_lim.beg_auth_seq_id - and/or -
_struct_ncs_dom_lim.end_auth_asym_id - and/or -
_struct_ncs_dom_lim.end_auth_seq_id - and/or -
_struct_ncs_dom_lim.pdbx_refine_code
GROUP CHAIN COUNT RMS WEIGHT _refine_ls_restr_ncs.pdbx_type - and/or -
_refine_ls_restr_ncs.dom_id - and/or -
_refine_ls_restr_ncs.pdbx_auth_asym_id - and/or -
_refine_ls_restr_ncs.pdbx_number - and/or -
_refine_ls_restr_ncs.rms_dev_position - and/or -
_refine_ls_restr_ncs.weight_position
TIGHT POSITIONAL (A):tight positional
MEDIUM POSITIONAL (A):medium positional
LOOSE POSITIONAL (A):loose positional
TIGHT THERMAL (A**2):tight thermal
MEDIUM THERMAL (A**2):medium thermal
LOOSE THERMAL (A**2):loose thermal
TWIN DETAILS
NUMBER OF TWIN DOMAINS :
TLS DETAILS
NUMBER OF TLS GROUPS :
TLS GROUP : _pdbx_refine_tls.id
NUMBER OF COMPONENTS GROUP :
COMPONENTS C SSSEQI TO C SSSEQI
RESIDUE RANGE : _pdbx_refine_tls_group.beg_auth_asym_id - and/or -
_pdbx_refine_tls_group.beg_auth_seq_id - and/or -
_pdbx_refine_tls_group.end_auth_asym_id - and/or -
_pdbx_refine_tls_group.end_auth_seq_id
ORIGIN FOR THE GROUP (A): _pdbx_refine_tls.origin_x - and/or -
_pdbx_refine_tls.origin_y - and/or -
_pdbx_refine_tls.origin_z
T TENSOR
T11: T22: _pdbx_refine_tls.T[1][1] - and/or -
_pdbx_refine_tls.T[2][2]
T33: T12: _pdbx_refine_tls.T[3][3] - and/or -
_pdbx_refine_tls.T[1][2]
T13: T23: _pdbx_refine_tls.T[1][3] - and/or -
_pdbx_refine_tls.T[2][3]
L TENSOR
L11: L22: _pdbx_refine_tls.L[1][1] - and/or -
_pdbx_refine_tls.L[2][2]
L33: L12: _pdbx_refine_tls.L[3][3] - and/or -
_pdbx_refine_tls.L[1][2]
L13: L23: _pdbx_refine_tls.L[1][3] - and/or -
_pdbx_refine_tls.L[2][3]
S TENSOR
S11: S12: S13: _pdbx_refine_tls.S[1][1] - and/or -
_pdbx_refine_tls.S[1][2] - and/or -
_pdbx_refine_tls.S[1][3]
S21: S22: S23: _pdbx_refine_tls.S[2][1] - and/or -
_pdbx_refine_tls.S[2][2] - and/or -
_pdbx_refine_tls.S[2][3]
S31: S32: S33: _pdbx_refine_tls.S[3][1] - and/or -
_pdbx_refine_tls.S[3][2] - and/or -
_pdbx_refine_tls.S[3][3]
BULK SOLVENT MODELLING.
METHOD USED : _refine.solvent_model_details
PARAMETERS FOR MASK CALCULATION
VDW PROBE RADIUS : _refine.pdbx_solvent_vdw_probe_radii
ION PROBE RADIUS : _refine.pdbx_solvent_ion_probe_radii
SHRINKAGE RADIUS : _refine.pdbx_solvent_shrinkage_radii
OTHER REFINEMENT REMARKS: _refine.details

REMARK 3 (Program PHENIX)

PDBフォーマットの項目名 mmCIFデータ項目
REFINEMENT.
PROGRAM : PHENIX _software.name
AUTHORS :
REFINEMENT TARGET : _refine.pdbx_stereochemistry_target_values
DATA USED IN REFINEMENT.
RESOLUTION RANGE HIGH (ANGSTROMS) : _refine.ls_d_res_high
RESOLUTION RANGE LOW (ANGSTROMS) : _refine.ls_d_res_low
MIN(FOBS/SIGMA_FOBS) : _refine.pdbx_ls_sigma_F
COMPLETENESS FOR RANGE (%) : _refine.ls_percent_reflns_obs
NUMBER OF REFLECTIONS : _refine.ls_number_reflns_obs
FIT TO DATA USED IN REFINEMENT.
R VALUE (WORKING + TEST SET) : _refine.ls_R_factor_obs
R VALUE (WORKING SET) : _refine.ls_R_factor_R_work
FREE R VALUE : _refine.ls_R_factor_R_free
FREE R VALUE TEST SET SIZE (%) : _refine.ls_percent_reflns_R_free
FREE R VALUE TEST SET COUNT : _refine.ls_number_reflns_R_free
FIT TO DATA USED IN REFINEMENT (IN BINS).
BIN RESOLUTION RANGE COMPL. NWORK NFREE RWORK RFREE
BULK SOLVENT MODELLING.
METHOD USED : _refine.solvent_model_details
SOLVENT RADIUS : _refine.pdbx_solvent_vdw_probe_radii
SHRINKAGE RADIUS : _refine.pdbx_solvent_shrinkage_radii
K_SOL : _refine.solvent_model_param_ksol
B_SOL : _refine.solvent_model_param_bsol
ERROR ESTIMATES.
COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : _refine.overall_SU_ML
PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : _refine.pdbx_overall_phase_error
B VALUES.
B VALUE TYPE : _refine.pdbx_TLS_residual_ADP_flag
FROM WILSON PLOT (A**2) : _reflns.B_iso_Wilson_estimate
MEAN B VALUE (OVERALL, A**2) : _refine.B_iso_mean
OVERALL ANISOTROPIC B VALUE.
B11 (A**2) : _refine.aniso_B[1][1]
B22 (A**2) : _refine.aniso_B[2][2]
B33 (A**2) : _refine.aniso_B[3][3]
B12 (A**2) : _refine.aniso_B[1][2]
B13 (A**2) : _refine.aniso_B[1][3]
B23 (A**2) : _refine.aniso_B[2][3]
TWINNING INFORMATION.
FRACTION: _pdbx_reflns_twin.fraction
OPERATOR: _pdbx_reflns_twin.operator
DEVIATIONS FROM IDEAL VALUES.
RMSD COUNT _refine_ls_restr.dev_ideal - and/or -
_refine_ls_restr.number
BOND :f_bond_d
ANGLE :f_angle_d
CHIRALITY :f_chiral_restr
PLANARITY :f_plane_restr
DIHEDRAL :f_dihedral_angle_d
TLS DETAILS
NUMBER OF TLS GROUPS :
TLS GROUP : _pdbx_refine_tls.id
SELECTION: _pdbx_refine_tls_group.selection_details
ORIGIN FOR THE GROUP (A): _pdbx_refine_tls.origin_x - and/or -
_pdbx_refine_tls.origin_y - and/or -
_pdbx_refine_tls.origin_z
T TENSOR
T11: T22: _pdbx_refine_tls.T[1][1] - and/or -
_pdbx_refine_tls.T[2][2]
T33: T12: _pdbx_refine_tls.T[3][3] - and/or -
_pdbx_refine_tls.T[1][2]
T13: T23: _pdbx_refine_tls.T[1][3] - and/or -
_pdbx_refine_tls.T[2][3]
L TENSOR
L11: L22: _pdbx_refine_tls.L[1][1] - and/or -
_pdbx_refine_tls.L[2][2]
L33: L12: _pdbx_refine_tls.L[3][3] - and/or -
_pdbx_refine_tls.L[1][2]
L13: L23: _pdbx_refine_tls.L[1][3] - and/or -
_pdbx_refine_tls.L[2][3]
S TENSOR
S11: S12: S13: _pdbx_refine_tls.S[1][1] - and/or -
_pdbx_refine_tls.S[1][2] - and/or -
_pdbx_refine_tls.S[1][3]
S21: S22: S23: _pdbx_refine_tls.S[2][1] - and/or -
_pdbx_refine_tls.S[2][2] - and/or -
_pdbx_refine_tls.S[2][3]
S31: S32: S33: _pdbx_refine_tls.S[3][1] - and/or -
_pdbx_refine_tls.S[3][2] - and/or -
_pdbx_refine_tls.S[3][3]
NCS DETAILS
NUMBER OF NCS GROUPS :
OTHER REFINEMENT REMARKS: _refine.details

REMARK 3 (Program SHELXL)

PDBフォーマットの項目名 mmCIFデータ項目
REFINEMENT.
PROGRAM : SHELXL _software.name
AUTHORS :
DATA USED IN REFINEMENT.
RESOLUTION RANGE HIGH (ANGSTROMS) : _refine.ls_d_res_high
RESOLUTION RANGE LOW (ANGSTROMS) : _refine.ls_d_res_low
DATA CUTOFF (SIGMA(F)) : _refine.pdbx_ls_sigma_F
COMPLETENESS FOR RANGE (%) : _refine.ls_percent_reflns_obs
CROSS-VALIDATION METHOD : _refine.pdbx_ls_cross_valid_method
FREE R VALUE TEST SET SELECTION : _refine.pdbx_R_Free_selection_details
FIT TO DATA USED IN REFINEMENT (NO CUTOFF).
R VALUE (WORKING + TEST SET, NO CUTOFF) : _pdbx_refine.R_factor_all_no_cutoff
R VALUE (WORKING SET, NO CUTOFF) : _pdbx_refine.R_factor_obs_no_cutoff
FREE R VALUE (NO CUTOFF) : _pdbx_refine.free_R_factor_no_cutoff
FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : _pdbx_refine.free_R_val_test_set_size_perc_no_cutoff
FREE R VALUE TEST SET COUNT (NO CUTOFF) : _pdbx_refine.free_R_val_test_set_ct_no_cutoff
TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : _refine.ls_number_reflns_all
FIT/AGREEMENT OF MODEL FOR DATA WITH F>4SIG(F).
R VALUE (WORKING + TEST SET, F>4SIG(F)) : _pdbx_refine.R_factor_all_4sig_cutoff
R VALUE (WORKING SET, F>4SIG(F)) : _pdbx_refine.R_factor_obs_4sig_cutoff
FREE R VALUE (F>4SIG(F)) : _pdbx_refine.free_R_factor_4sig_cutoff
FREE R VALUE TEST SET SIZE (%, F>4SIG(F)) : _pdbx_refine.free_R_val_test_set_size_perc_4sig_cutoff
FREE R VALUE TEST SET COUNT (F>4SIG(F)) : _pdbx_refine.free_R_val_test_set_ct_4sig_cutoff
TOTAL NUMBER OF REFLECTIONS (F>4SIG(F)) : _pdbx_refine.number_reflns_obs_4sig_cutoff
NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
PROTEIN ATOMS : _refine_hist.pdbx_number_atoms_protein
NUCLEIC ACID ATOMS : _refine_hist.pdbx_number_atoms_nucleic_acid
HETEROGEN ATOMS : _refine_hist.pdbx_number_atoms_ligand
SOLVENT ATOMS : _refine_hist.number_atoms_solvent
MODEL REFINEMENT.
OCCUPANCY SUM OF NON-HYDROGEN ATOMS : _refine_analyze.occupancy_sum_non_hydrogen
OCCUPANCY SUM OF HYDROGEN ATOMS : _refine_analyze.occupancy_sum_hydrogen
NUMBER OF DISCRETELY DISORDERED RESIDUES : _refine_analyze.number_disordered_residues
NUMBER OF LEAST-SQUARES PARAMETERS : _refine.ls_number_parameters
NUMBER OF RESTRAINTS : _refine.ls_number_restraints
RMS DEVIATIONS FROM RESTRAINT TARGET VALUES. _refine_ls_restr.dev_ideal
BOND LENGTHS (A) :s_bond_d
ANGLE DISTANCES (A) :s_angle_d
SIMILAR DISTANCES (NO TARGET VALUES) (A) :s_similar_dist
DISTANCES FROM RESTRAINT PLANES (A) :s_from_restr_planes
ZERO CHIRAL VOLUMES (A**3) :s_zero_chiral_vol
NON-ZERO CHIRAL VOLUMES (A**3) :s_non_zero_chiral_vol
ANTI-BUMPING DISTANCE RESTRAINTS (A) :s_anti_bump_dis_restr
RIGID-BOND ADP COMPONENTS (A**2) :s_rigid_bond_adp_cmpnt
SIMILAR ADP COMPONENTS (A**2) :s_similar_adp_cmpnt
APPROXIMATELY ISOTROPIC ADPS (A**2) :s_approx_iso_adps
BULK SOLVENT MODELING.
METHOD USED: _refine.solvent_model_details
STEREOCHEMISTRY TARGET VALUES : _refine.pdbx_stereochemistry_target_values
SPECIAL CASE: _refine.pdbx_stereochem_target_val_spec_case
OTHER REFINEMENT REMARKS: _refine.details

REMARK 3 (Program TNT)

PDBフォーマットの項目名 mmCIFデータ項目
REFINEMENT.
PROGRAM : TNT _software.name
AUTHORS :
DATA USED IN REFINEMENT.
RESOLUTION RANGE HIGH (ANGSTROMS) : _refine.ls_d_res_high
RESOLUTION RANGE LOW (ANGSTROMS) : _refine.ls_d_res_low
DATA CUTOFF (SIGMA(F)) : _refine.pdbx_ls_sigma_F
COMPLETENESS FOR RANGE (%) : _refine.ls_percent_reflns_obs
NUMBER OF REFLECTIONS : _refine.ls_number_reflns_obs
USING DATA ABOVE SIGMA CUTOFF.
CROSS-VALIDATION METHOD : _refine.pdbx_ls_cross_valid_method
FREE R VALUE TEST SET SELECTION : _refine.pdbx_R_Free_selection_details
R VALUE (WORKING + TEST SET) : _refine.ls_R_factor_obs
R VALUE (WORKING SET) : _refine.ls_R_factor_R_work
FREE R VALUE : _refine.ls_R_factor_R_free
FREE R VALUE TEST SET SIZE (%) : _refine.ls_percent_reflns_R_free
FREE R VALUE TEST SET COUNT : _refine.ls_number_reflns_R_free
USING ALL DATA, NO SIGMA CUTOFF.
R VALUE (WORKING + TEST SET, NO CUTOFF) : _pdbx_refine.R_factor_all_no_cutoff
R VALUE (WORKING SET, NO CUTOFF) : _pdbx_refine.R_factor_obs_no_cutoff
FREE R VALUE (NO CUTOFF) : _pdbx_refine.free_R_factor_no_cutoff
FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : _pdbx_refine.free_R_val_test_set_size_perc_no_cutoff
FREE R VALUE TEST SET COUNT (NO CUTOFF) : _pdbx_refine.free_R_val_test_set_ct_no_cutoff
TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : _refine.ls_number_reflns_all
NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
PROTEIN ATOMS : _refine_hist.pdbx_number_atoms_protein
NUCLEIC ACID ATOMS : _refine_hist.pdbx_number_atoms_nucleic_acid
HETEROGEN ATOMS : _refine_hist.pdbx_number_atoms_ligand
SOLVENT ATOMS : _refine_hist.number_atoms_solvent
WILSON B VALUE (FROM FCALC, A**2) : _reflns.B_iso_Wilson_estimate
RMS DEVIATIONS FROM IDEAL VALUES. RMS WEIGHT COUNT _refine_ls_restr.dev_ideal - and/or -
_refine_ls_restr.weight - and/or -
_refine_ls_restr.number
BOND LENGTHS (A) :t_bond_d
BOND ANGLES (DEGREES) :t_angle_deg
TORSION ANGLES (DEGREES) :t_dihedral_angle_d
PSEUDOROTATION ANGLES (DEGREES) :t_pseud_angle
TRIGONAL CARBON PLANES (A) :t_trig_c_planes
GENERAL PLANES (A) :t_gen_planes
ISOTROPIC THERMAL FACTORS (A**2) :t_it
NON-BONDED CONTACTS (A) :t_nbd
INCORRECT CHIRAL-CENTERS (COUNT) :t_incorr_chiral_ct
BULK SOLVENT MODELING.
METHOD USED : _refine.solvent_model_details
KSOL : _refine.solvent_model_param_ksol
BSOL : _refine.solvent_model_param_bsol
RESTRAINT LIBRARIES.
STEREOCHEMISTRY : _refine.pdbx_stereochemistry_target_values
ISOTROPIC THERMAL FACTOR RESTRAINTS : _refine.pdbx_isotropic_thermal_model
OTHER REFINEMENT REMARKS: _refine.details

REMARK 3 (Program BUSTER-TNT)

PDBフォーマットの項目名 mmCIFデータ項目
REFINEMENT.
PROGRAM : BUSTER-TNT _software.name
AUTHORS :
DATA USED IN REFINEMENT.
RESOLUTION RANGE HIGH (ANGSTROMS) : _refine.ls_d_res_high
RESOLUTION RANGE LOW (ANGSTROMS) : _refine.ls_d_res_low
DATA CUTOFF (SIGMA(F)) : _refine.pdbx_ls_sigma_F
COMPLETENESS FOR RANGE (%) : _refine.ls_percent_reflns_obs
NUMBER OF REFLECTIONS : _refine.ls_number_reflns_obs
FIT TO DATA USED IN REFINEMENT.
CROSS-VALIDATION METHOD : _refine.pdbx_ls_cross_valid_method
FREE R VALUE TEST SET SELECTION : _refine.pdbx_R_Free_selection_details
R VALUE (WORKING + TEST SET) : _refine.ls_R_factor_obs
R VALUE (WORKING SET) : _refine.ls_R_factor_R_work
FREE R VALUE : _refine.ls_R_factor_R_free
FREE R VALUE TEST SET SIZE (%) : _refine.ls_percent_reflns_R_free
FREE R VALUE TEST SET COUNT : _refine.ls_number_reflns_R_free
ESTIMATED ERROR OF FREE R VALUE : _refine.ls_R_factor_R_free_error
FIT IN THE HIGHEST RESOLUTION BIN.
TOTAL NUMBER OF BINS USED : _refine_ls_shell.pdbx_total_number_of_bins_used
BIN RESOLUTION RANGE HIGH (ANGSTROMS) : _refine_ls_shell.d_res_high
BIN RESOLUTION RANGE LOW (ANGSTROMS) : _refine_ls_shell.d_res_low
BIN COMPLETENESS (WORKING+TEST) (%) : _refine_ls_shell.percent_reflns_obs
REFLECTIONS IN BIN (WORKING + TEST SET) : _refine_ls_shell.number_reflns_all
BIN R VALUE (WORKING + TEST SET) : _refine_ls_shell.R_factor_all
REFLECTIONS IN BIN (WORKING SET) : _refine_ls_shell.number_reflns_R_work
BIN R VALUE (WORKING SET) : _refine_ls_shell.R_factor_R_work
BIN FREE R VALUE : _refine_ls_shell.R_factor_R_free
BIN FREE R VALUE TEST SET SIZE (%) : _refine_ls_shell.percent_reflns_R_free
BIN FREE R VALUE TEST SET COUNT : _refine_ls_shell.number_reflns_R_free
ESTIMATED ERROR OF BIN FREE R VALUE : _refine_ls_shell.R_factor_R_free_error
NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
PROTEIN ATOMS : _refine_hist.pdbx_number_atoms_protein
NUCLEIC ACID ATOMS : _refine_hist.pdbx_number_atoms_nucleic_acid
HETEROGEN ATOMS : _refine_hist.pdbx_number_atoms_ligand
SOLVENT ATOMS : _refine_hist.number_atoms_solvent
B VALUES.
B VALUE TYPE : _refine.pdbx_TLS_residual_ADP_flag
FROM WILSON PLOT (A**2) : _reflns.B_iso_Wilson_estimate
MEAN B VALUE (OVERALL, A**2) : _refine.B_iso_mean
OVERALL ANISOTROPIC B VALUE.
B11 (A**2) : _refine.aniso_B[1][1]
B22 (A**2) : _refine.aniso_B[2][2]
B33 (A**2) : _refine.aniso_B[3][3]
B12 (A**2) : _refine.aniso_B[1][2]
B13 (A**2) : _refine.aniso_B[1][3]
B23 (A**2) : _refine.aniso_B[2][3]
ESTIMATED COORDINATE ERROR.
ESD FROM LUZZATI PLOT (A) : _refine_analyze.Luzzati_coordinate_error_obs
DPI (BLOW EQ-10) BASED ON R VALUE (A) : _refine.pdbx_overall_SU_R_Blow_DPI
DPI (BLOW EQ-9) BASED ON FREE R VALUE (A) : _refine.pdbx_overall_SU_R_free_Blow_DPI
DPI (CRUICKSHANK) BASED ON R VALUE (A) : _refine.overall_SU_R_Cruickshank_DPI
DPI (CRUICKSHANK) BASED ON FREE R VALUE (A) : _refine.pdbx_overall_SU_R_free_Cruickshank_DPI
REFERENCES: BLOW, D. (2002) ACTA CRYST D58, 792-797
CRUICKSHANK, D.W.J. (1999) ACTA CRYST D55, 583-601
CORRELATION COEFFICIENTS.
CORRELATION COEFFICIENT FO-FC : _refine.correlation_coeff_Fo_to_Fc
CORRELATION COEFFICIENT FO-FC FREE : _refine.correlation_coeff_Fo_to_Fc_free
NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15
TERM COUNT WEIGHT FUNCTION. _refine_ls_restr.number - and/or -
_refine_ls_restr.weight - and/or -
_refine_ls_restr.pdbx_restraint_function
BOND LENGTHS :t_bond_d
BOND ANGLES :t_angle_deg
TORSION ANGLES :t_dihedral_angle_d
TRIGONAL CARBON PLANES :t_trig_c_planes
GENERAL PLANES :t_gen_planes
ISOTROPIC THERMAL FACTORS :t_it
BAD NON-BONDED CONTACTS :t_nbd
IMPROPER TORSIONS :t_improper_torsion
PSEUDOROTATION ANGLES :t_pseud_angle
CHIRAL IMPROPER TORSION :t_chiral_improper_torsion
SUM OF OCCUPANCIES :t_sum_occupancies
UTILITY DISTANCES :t_utility_distance
UTILITY ANGLES :t_utility_angle
UTILITY TORSION :t_utility_torsion
IDEAL-DIST CONTACT TERM :t_ideal_dist_contact
RMS DEVIATIONS FROM IDEAL VALUES. _refine_ls_restr.dev_ideal
BOND LENGTHS (A) :t_bond_d
BOND ANGLES (DEGREES) :t_angle_deg
PEPTIDE OMEGA TORSION ANGLES (DEGREES) :t_omega_torsion
OTHER TORSION ANGLES (DEGREES) :t_other_torsion
TLS DETAILS
NUMBER OF TLS GROUPS :
TLS GROUP : _pdbx_refine_tls.id
SELECTION: _pdbx_refine_tls_group.selection_details
ORIGIN FOR THE GROUP (A): _pdbx_refine_tls.origin_x - and/or -
_pdbx_refine_tls.origin_y - and/or -
_pdbx_refine_tls.origin_z
T TENSOR
T11: T22: _pdbx_refine_tls.T[1][1] - and/or -
_pdbx_refine_tls.T[2][2]
T33: T12: _pdbx_refine_tls.T[3][3] - and/or -
_pdbx_refine_tls.T[1][2]
T13: T23: _pdbx_refine_tls.T[1][3] - and/or -
_pdbx_refine_tls.T[2][3]
L TENSOR
L11: L22: _pdbx_refine_tls.L[1][1] - and/or -
_pdbx_refine_tls.L[2][2]
L33: L12: _pdbx_refine_tls.L[3][3] - and/or -
_pdbx_refine_tls.L[1][2]
L13: L23: _pdbx_refine_tls.L[1][3] - and/or -
_pdbx_refine_tls.L[2][3]
S TENSOR
S11: S12: S13: _pdbx_refine_tls.S[1][1] - and/or -
_pdbx_refine_tls.S[1][2] - and/or -
_pdbx_refine_tls.S[1][3]
S21: S22: S23: _pdbx_refine_tls.S[2][1] - and/or -
_pdbx_refine_tls.S[2][2] - and/or -
_pdbx_refine_tls.S[2][3]
S31: S32: S33: _pdbx_refine_tls.S[3][1] - and/or -
_pdbx_refine_tls.S[3][2] - and/or -
_pdbx_refine_tls.S[3][3]
OTHER REFINEMENT REMARKS: _refine.details

REMARK 200 - X-ray Diffraction Data Collection

PDBフォーマットの項目名 mmCIFデータ項目
EXPERIMENTAL DETAILS
EXPERIMENT TYPE : _exptl.method
DATE OF DATA COLLECTION : _diffrn_detector.pdbx_collection_date
TEMPERATURE (KELVIN) : _diffrn.ambient_temp
PH : _exptl_crystal_grow.pH - and/or -
_exptl_crystal_grow.pdbx_pH_range
NUMBER OF CRYSTALS USED : _exptl.crystals_number
SYNCHROTRON (Y/N) : _diffrn_source.pdbx_synchrotron_y_n
RADIATION SOURCE : _diffrn_source.source
BEAMLINE : _diffrn_source.pdbx_synchrotron_beamline
X-RAY GENERATOR MODEL : _diffrn_source.type
MONOCHROMATIC OR LAUE (M/L) : _diffrn_radiation.pdbx_monochromatic_or_laue_m_l
WAVELENGTH OR RANGE (A) : _diffrn_source.pdbx_wavelength
MONOCHROMATOR : _diffrn_radiation.monochromator
OPTICS : _diffrn_detector.details
DETECTOR TYPE : _diffrn_detector.detector
DETECTOR MANUFACTURER : _diffrn_detector.type
INTENSITY-INTEGRATION SOFTWARE : _computing.pdbx_data_reduction_ii
DATA SCALING SOFTWARE : _computing.pdbx_data_reduction_ds
NUMBER OF UNIQUE REFLECTIONS : _reflns.number_obs
RESOLUTION RANGE HIGH (A) : _reflns.d_resolution_high
RESOLUTION RANGE LOW (A) : _reflns.d_resolution_low
REJECTION CRITERIA (SIGMA(I)) : _reflns.observed_criterion_sigma_I
OVERALL.
COMPLETENESS FOR RANGE (%) : _reflns.percent_possible_obs
DATA REDUNDANCY : _reflns.pdbx_redundancy
R MERGE (I) : _reflns.pdbx_Rmerge_I_obs
R SYM (I) : _reflns.pdbx_Rsym_value
<I/SIGMA(I)> FOR THE DATA SET : _reflns.pdbx_netI_over_sigmaI
IN THE HIGHEST RESOLUTION SHELL.
HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : _reflns_shell.d_res_high
HIGHEST RESOLUTION SHELL, RANGE LOW (A) : _reflns_shell.d_res_low
COMPLETENESS FOR SHELL (%) : _reflns_shell.percent_possible_all
DATA REDUNDANCY IN SHELL : _reflns_shell.pdbx_redundancy
R MERGE FOR SHELL (I) : _reflns_shell.Rmerge_I_obs
R SYM FOR SHELL (I) : _reflns_shell.pdbx_Rsym_value
<I/SIGMA(I)> FOR SHELL : _reflns_shell.meanI_over_sigI_obs
DIFFRACTION PROTOCOL: _diffrn_radiation.pdbx_diffrn_protocol
METHOD USED TO DETERMINE THE STRUCTURE: _refine.pdbx_method_to_determine_struct
SOFTWARE USED: _computing.structure_solution
STARTING MODEL: _refine.pdbx_starting_model
REMARK: _exptl_crystal.description

REMARK 210 - NMR Data Collection

PDBフォーマットの項目名 mmCIFデータ項目
EXPERIMENTAL DETAILS
EXPERIMENT TYPE : NMR
TEMPERATURE (KELVIN) : _pdbx_nmr_exptl_sample_conditions.temperature
PH : _pdbx_nmr_exptl_sample_conditions.pH
IONIC STRENGTH : _pdbx_nmr_exptl_sample_conditions.ionic_strength
PRESSURE : _pdbx_nmr_exptl_sample_conditions.pressure
SAMPLE CONTENTS : _pdbx_nmr_sample_details.contents
NMR EXPERIMENTS CONDUCTED : _pdbx_nmr_exptl.type
SPECTROMETER FIELD STRENGTH : _pdbx_nmr_spectrometer.field_strength
SPECTROMETER MODEL : _pdbx_nmr_spectrometer.model
SPECTROMETER MANUFACTURER : _pdbx_nmr_spectrometer.manufacturer
STRUCTURE DETERMINATION.
SOFTWARE USED : _pdbx_nmr_software.name
METHOD USED : _pdbx_nmr_refine.method
CONFORMERS, NUMBER CALCULATED : _pdbx_nmr_ensemble.conformers_calculated_total_number
CONFORMERS, NUMBER SUBMITTED : _pdbx_nmr_ensemble.conformers_submitted_total_number
CONFORMERS, SELECTION CRITERIA : _pdbx_nmr_ensemble.conformer_selection_criteria
BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : _pdbx_nmr_representative.conformer_id
REMARK: _pdbx_nmr_details.text

REMARK 230 - Neutron Diffraction Data Collection

PDBフォーマットの項目名 mmCIFデータ項目
EXPERIMENTAL DETAILS
EXPERIMENT TYPE : NEUTRON DIFFRACTION
DATE OF DATA COLLECTION : _diffrn_detector.pdbx_collection_date
TEMPERATURE (KELVIN) : _diffrn.ambient_temp
PH : _exptl_crystal_grow.pH - and/or -
_exptl_crystal_grow.pdbx_pH_range
NUMBER OF CRYSTALS USED : _exptl.crystals_number
NEUTRON SOURCE : _diffrn_source.source
BEAMLINE : _diffrn_source.pdbx_synchrotron_beamline
WAVELENGTH OR RANGE (A) : _diffrn_source.pdbx_wavelength
MONOCHROMATOR : _diffrn_radiation.monochromator
OPTICS : _diffrn_detector.details
DETECTOR TYPE : _diffrn_detector.detector
DETECTOR MANUFACTURER : _diffrn_detector.type
INTENSITY-INTEGRATION SOFTWARE : _computing.pdbx_data_reduction_ii
DATA SCALING SOFTWARE : _computing.pdbx_data_reduction_ds
NUMBER OF UNIQUE REFLECTIONS : _reflns.number_obs
RESOLUTION RANGE HIGH (A) : _reflns.d_resolution_high
RESOLUTION RANGE LOW (A) : _reflns.d_resolution_low
REJECTION CRITERIA (SIGMA(I)) : _reflns.observed_criterion_sigma_I
OVERALL.
COMPLETENESS FOR RANGE (%) : _reflns.percent_possible_obs
DATA REDUNDANCY : _reflns.pdbx_redundancy
R MERGE (I) : _reflns.pdbx_Rmerge_I_obs
R SYM (I) : _reflns.pdbx_Rsym_value
<I/SIGMA(I)> FOR THE DATA SET : _reflns.pdbx_netI_over_sigmaI
IN THE HIGHEST RESOLUTION SHELL.
HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : _reflns_shell.d_res_high
HIGHEST RESOLUTION SHELL, RANGE LOW (A) : _reflns_shell.d_res_low
COMPLETENESS FOR SHELL (%) : _reflns_shell.percent_possible_all
DATA REDUNDANCY IN SHELL : _reflns_shell.pdbx_redundancy
R MERGE FOR SHELL (I) : _reflns_shell.Rmerge_I_obs
R SYM FOR SHELL (I) : _reflns_shell.pdbx_Rsym_value
<I/SIGMA(I)> FOR SHELL : _reflns_shell.meanI_over_sigI_obs
METHOD USED TO DETERMINE THE STRUCTURE: _refine.pdbx_method_to_determine_struct
SOFTWARE USED : _computing.structure_solution
STARTING MODEL: _refine.pdbx_starting_model
REMARK: _exptl_crystal.description

REMARK 240 - Electron Crystallography Data Collection

PDBフォーマットの項目名 mmCIFデータ項目
EXPERIMENTAL DETAILS
RECONSTRUCTION METHOD : _em_experiment.reconstruction_method
SAMPLE TYPE : _em_assembly.aggregation_state
SPECIMEN TYPE : _em_experiment.specimen_type
DATA ACQUISITION
DATE OF DATA COLLECTION : _diffrn_detector.pdbx_collection_date
TEMPERATURE (KELVIN) : _diffrn.ambient_temp
PH : _exptl_crystal_grow.pH - and/or -
_exptl_crystal_grow.pdbx_pH_range
NUMBER OF CRYSTALS USED : _exptl.crystals_number
MICROSCOPE MODEL : _em_imaging.microscope_model
DETECTOR TYPE : _em_detector.type
ACCELERATION VOLTAGE (KV) : _em_imaging.accelerating_voltage
NUMBER OF UNIQUE REFLECTIONS : _reflns.number_obs
RESOLUTION RANGE HIGH (A) : _reflns.d_resolution_high
RESOLUTION RANGE LOW (A) : _reflns.d_resolution_low
DATA SCALING SOFTWARE : _computing.pdbx_data_reduction_ds
COMPLETENESS FOR RANGE (%) : _reflns.percent_possible_obs
DATA REDUNDANCY : _reflns.pdbx_redundancy
IN THE HIGHEST RESOLUTION SHELL
HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : _reflns_shell.d_res_high
HIGHEST RESOLUTION SHELL, RANGE LOW (A) : _reflns_shell.d_res_low
COMPLETENESS FOR SHELL (%) : _reflns_shell.percent_possible_all
DATA REDUNDANCY IN SHELL : _reflns_shell.pdbx_redundancy
R MERGE FOR SHELL (I) : _reflns_shell.Rmerge_I_obs
METHOD USED TO DETERMINE THE STRUCTURE: _refine.pdbx_method_to_determine_struct
SOFTWARE USED : _computing.structure_solution
STARTING MODEL : _refine.pdbx_starting_model

REMARK 245 - EM Data Collection

PDBフォーマットの項目名 mmCIFデータ項目
EXPERIMENTAL DETAILS
RECONSTRUCTION METHOD : _em_experiment.reconstruction_method
SPECIMEN TYPE : _em_experiment.specimen_type
ELECTRON MICROSCOPE SAMPLE
SAMPLE TYPE : _em_assembly.aggregation_state
PARTICLE TYPE : _em_single_particle_entity.symmetry_type
NAME OF SAMPLE : _em_assembly.name
SAMPLE CONCENTRATION (MG ML-1) : _em_sample_preparation.sample_concentration
SAMPLE SUPPORT DETAILS : _em_sample_support.details
SAMPLE VITRIFICATION DETAILS : _em_vitrification.details
SAMPLE BUFFER : _em_buffer.name
PH : _em_sample_preparation.ph
SAMPLE DETAILS : _em_assembly.details
DATA ACQUISITION
DATE OF EXPERIMENT : _em_imaging.date
NUMBER OF MICROGRAPHS-IMAGES : _em_image_scans.number_digital_images
TEMPERATURE (KELVIN) : _em_imaging.temperature
MICROSCOPE MODEL : _em_imaging.microscope_model
DETECTOR TYPE : _em_detector.type
MINIMUM DEFOCUS (NM) : _em_imaging.nominal_defocus_min
MAXIMUM DEFOCUS (NM) : _em_imaging.nominal_defocus_max
MINIMUM TILT ANGLE (DEGREES) : _em_imaging.tilt_angle_min
MAXIMUM TILT ANGLE (DEGREES) : _em_imaging.tilt_angle_max
NOMINAL CS : _em_imaging.nominal_cs
IMAGING MODE : _em_imaging.mode
ELECTRON DOSE (ELECTRONS NM**-2) : _em_imaging.electron_dose
ILLUMINATION MODE : _em_imaging.illumination_mode
NOMINAL MAGNIFICATION : _em_imaging.nominal_magnification
CALIBRATED MAGNIFICATION : _em_imaging.calibrated_magnification
SOURCE : _em_imaging.electron_source
ACCELERATION VOLTAGE (KV) : _em_imaging.accelerating_voltage
IMAGING DETAILS : _em_imaging.details

REMARK 265 - Solution Scattering Data Collection

PDBフォーマットの項目名 mmCIFデータ項目
EXPERIMENTAL DETAILS
EXPERIMENT TYPE : _pdbx_soln_scatter.type
DATA ACQUISITION
RADIATION/NEUTRON SOURCE : _pdbx_soln_scatter.source_type
SYNCHROTRON (Y/N) : _pdbx_soln_scatter.source_class
BEAMLINE TYPE : _pdbx_soln_scatter.source_beamline
BEAMLINE INSTRUMENT : _pdbx_soln_scatter.source_beamline_instrument
DETECTOR TYPE : _pdbx_soln_scatter.detector_type
DETECTOR MANUFACTURER DETAILS : _pdbx_soln_scatter.detector_specific
TEMPERATURE (KELVIN) : _pdbx_soln_scatter.temperature
PH : _pdbx_soln_scatter.ph
NUMBER OF TIME FRAMES USED : _pdbx_soln_scatter.num_time_frames
PROTEIN CONCENTRATION RANGE (MG/ML) : _pdbx_soln_scatter.concentration_range
SAMPLE BUFFER : _pdbx_soln_scatter.buffer_name
DATA REDUCTION SOFTWARE : _pdbx_soln_scatter.data_reduction_software_list
GUINIER MEAN RADIUS OF GYRATION (NM) : _pdbx_soln_scatter.mean_guiner_radius
SIGMA MEAN RADIUS OF GYRATION : _pdbx_soln_scatter.mean_guiner_radius_esd
R(XS-1) MEAN CROSS SECTIONAL RADII (NM) : _pdbx_soln_scatter.min_mean_cross_sectional_radii_gyration
R(XS-1) SIGMA MEAN CROSS SECTIONAL RADII : _pdbx_soln_scatter.min_mean_cross_sectional_radii_gyration_esd
R(XS-2) MEAN CROSS SECTIONAL RADII (NM) : _pdbx_soln_scatter.max_mean_cross_sectional_radii_gyration
R(XS-2) SIGMA MEAN CROSS SECTIONAL RADII : _pdbx_soln_scatter.max_mean_cross_sectional_radii_gyration_esd
P(R) PROTEIN LENGTH (NM) : _pdbx_soln_scatter.protein_length
DATA ANALYSIS AND MODEL FITTING:
METHOD USED TO DETERMINE THE STRUCTURE: _pdbx_soln_scatter_model.method
SOFTWARE USED : _pdbx_soln_scatter_model.software_list
SOFTWARE AUTHORS : _pdbx_soln_scatter_model.software_author_list
STARTING MODEL : _pdbx_soln_scatter_model.entry_fitting_list
CONFORMERS, NUMBER CALCULATED : _pdbx_soln_scatter_model.num_conformers_calculated
CONFORMERS, NUMBER SUBMITTED : _pdbx_soln_scatter_model.num_conformers_submitted
CONFORMERS, SELECTION CRITERIA : _pdbx_soln_scatter_model.conformer_selection_criteria
BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : _pdbx_soln_scatter_model.representative_conformer
OTHER DETAILS: _pdbx_soln_scatter_model.details

REMARK 280 - Crystallization

PDBフォーマットの項目名 mmCIFデータ項目
CRYSTAL
SOLVENT CONTENT, VS (%): _exptl_crystal.density_percent_sol
MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): _exptl_crystal.density_Matthews
CRYSTALLIZATION CONDITIONS: _exptl_crystal_grow.pdbx_details

REMARK 800 - Site Details

PDBフォーマットの項目名 mmCIFデータ項目
SITE
SITE_IDENTIFIER: _struct_site.id
EVIDENCE_CODE: _struct_site.pdbx_evidence_code
SITE_DESCRIPTION: _struct_site.details

PDB Records DBREF/DBREF1/DBREF2

PDBフォーマットの項目名 mmCIFデータ項目
Section （該当項目なし）
PDB_ID_Code _struct_ref_seq.pdbx_PDB_id_code
Strand_ID _struct_ref_seq.pdbx_strand_id
Begin_Residue_Number _struct_ref_seq.seq_align_beg
Begin_Ins_Code _struct_ref_seq.pdbx_seq_align_beg_ins_code
End_Residue_Number _struct_ref_seq.seq_align_end
End_Ins_Code _struct_ref_seq.pdbx_seq_align_end_ins_code
Database _struct_ref.db_name
Database_Accession_No _struct_ref_seq.pdbx_db_accession
Database_ID_Code _struct_ref.db_code
Database_Begin_Residue_Number _struct_ref_seq.db_align_beg
Databaes_Begin_Ins_Code （該当項目なし）
Database_End_Residue_Number _struct_ref_seq.db_align_end
Databaes_End_Ins_Code （該当項目なし）

SEQADV

PDBフォーマットの項目名 mmCIFデータ項目
Section （該当項目なし）
PDB_ID_Code _struct_ref_seq_dif.pdbx_pdb_id_code
PDB_Res_Name_In_Conflict _struct_ref_seq_dif.mon_id
PDB_Strand_ID _struct_ref_seq_dif.pdbx_pdb_strand_id
PDB_Residue_Number _struct_ref_seq_dif.seq_num
PDB_Ins_Code _struct_ref_seq_dif.pdbx_pdb_ins_code
Sequence_Database _struct_ref_seq_dif.pdbx_seq_db_name
Seq_Database_Accession_No _struct_ref_seq_dif.pdbx_seq_db_accession_code
Seq_Res_Name _struct_ref_seq_dif.db_mon_id
Seq_Residue_Number _struct_ref_seq_dif.pdbx_seq_db_seq_num
Conflict_Comment _struct_ref_seq_dif.details

SEQRES

PDBフォーマットの項目名 mmCIFデータ項目
Section （該当項目なし）
Serial_No （該当項目なし）
Strand_ID _pdbx_poly_seq_scheme.pdb_strand_id
Strand_Length （該当項目なし）
Residue_Name01 _entity_poly_seq.mon_id - and/or -
_pdbx_poly_seq_scheme.mon_id
Residue_Name02 _entity_poly_seq.mon_id - and/or -
_pdbx_poly_seq_scheme.mon_id
Residue_Name03 _entity_poly_seq.mon_id - and/or -
_pdbx_poly_seq_scheme.mon_id
Residue_Name04 _entity_poly_seq.mon_id - and/or -
_pdbx_poly_seq_scheme.mon_id
Residue_Name05 _entity_poly_seq.mon_id - and/or -
_pdbx_poly_seq_scheme.mon_id
Residue_Name06 _entity_poly_seq.mon_id - and/or -
_pdbx_poly_seq_scheme.mon_id
Residue_Name07 _entity_poly_seq.mon_id - and/or -
_pdbx_poly_seq_scheme.mon_id
Residue_Name08 _entity_poly_seq.mon_id - and/or -
_pdbx_poly_seq_scheme.mon_id
Residue_Name09 _entity_poly_seq.mon_id - and/or -
_pdbx_poly_seq_scheme.mon_id
Residue_Name10 _entity_poly_seq.mon_id - and/or -
_pdbx_poly_seq_scheme.mon_id
Residue_Name11 _entity_poly_seq.mon_id - and/or -
_pdbx_poly_seq_scheme.mon_id
Residue_Name12 _entity_poly_seq.mon_id - and/or -
_pdbx_poly_seq_scheme.mon_id
Residue_Name13 _entity_poly_seq.mon_id - and/or -
_pdbx_poly_seq_scheme.mon_id

MODRES

PDBフォーマットの項目名 mmCIFデータ項目
Section （該当項目なし）
PDB_ID_Code （該当項目なし）
Residue_Name_Used _pdbx_struct_mod_residue.auth_comp_id
Strand_ID _pdbx_struct_mod_residue.auth_asym_id
Residue_Number _pdbx_struct_mod_residue.auth_seq_id
Ins_Code _pdbx_struct_mod_residue.PDB_ins_code
Standard_Residue_Name _pdbx_struct_mod_residue.parent_comp_id
Modification_Description _pdbx_struct_mod_residue.details

PDBフォーマットの項目名 mmCIFデータ項目
Section _（該当項目なし）
Het_Group_ID _pdbx_nonpoly_scheme.pdb_mon_id
Het_Strand_ID _pdbx_nonpoly_scheme.pdb_strand_id
Het_Seq_No _pdbx_nonpoly_scheme.pdb_seq_num
Het_Ins_Code _pdbx_nonpoly_scheme.pdb_ins_code
Het_No_Atoms _（該当項目なし）
Het_Text _（該当項目なし）

HETNAM

PDBフォーマットの項目名 mmCIFデータ項目
Section （該当項目なし）
Continuation （該当項目なし）
Het_Group_ID （該当項目なし）
Chemical_Name _chem_comp.name

HETSYN

PDBフォーマットの項目名 mmCIFデータ項目
Section （該当項目なし）
Continuation （該当項目なし）
Het_Group_ID （該当項目なし）
Synonyms _chem_comp.pdbx_synonyms

FORMUL

PDBフォーマットの項目名 mmCIFデータ項目
Section （該当項目なし）
Formula_Component_No （該当項目なし）
Het_Group_ID _chem_comp.id
Continuation （該当項目なし）
Formula_MW _chem_comp.formula_weight
Formula _chem_comp.formula

SHEET

PDBフォーマットの項目名 mmCIFデータ項目
Section （該当項目なし）
Range_id _pdbx_struct_sheet_hbond.range_id_2 - and/or -
_struct_sheet_order.range_id_1 - and/or -
_struct_sheet_order.range_id_2 - and/or -
_struct_sheet_range.id
Sheet_id _pdbx_struct_sheet_hbond.sheet_id - and/or -
_struct_sheet.id - and/or -
_struct_sheet_order.sheet_id - and/or -
_struct_sheet_range.sheet_id
Number_of_strands _struct_sheet.number_strands
Beg_NDB_res_name _struct_sheet_range.beg_label_comp_id
Beg_NDB_Strand_ID _struct_sheet_range.beg_label_asym_id
Beg_NDB_res_num _struct_sheet_range.beg_label_seq_id
Beg_NDB_ins_code _struct_sheet_range.pdbx_beg_PDB_ins_code
End_NDB_res_name _struct_sheet_range.end_label_comp_id
End_NDB_Strand_ID _struct_sheet_range.end_label_asym_id
End_NDB_res_num _struct_sheet_range.end_label_seq_id
End_NDB_ins_code _struct_sheet_range.pdbx_end_PDB_ins_code
Sense _struct_sheet_order.sense
H_bond_cur_str_NDB_atom_id _pdbx_struct_sheet_hbond.range_2_label_atom_id
H_bond_cur_str_NDB_res_name _pdbx_struct_sheet_hbond.range_2_label_comp_id
H_bond_cur_str_NDB_Strand_ID _pdbx_struct_sheet_hbond.range_2_label_asym_id
H_bond_cur_str_NDB_res_num _pdbx_struct_sheet_hbond.range_2_label_seq_id
H_bond_cur_str_NDB_ins_code _pdbx_struct_sheet_hbond.range_2_PDB_ins_code
H_bond_prev_str_NDB_atom_id _pdbx_struct_sheet_hbond.range_1_label_atom_id
H_bond_prev_str_NDB_res_name _pdbx_struct_sheet_hbond.range_1_label_comp_id
H_bond_prev_str_NDB_Strand_ID _pdbx_struct_sheet_hbond.range_1_label_asym_id
H_bond_prev_str_NDB_res_num _pdbx_struct_sheet_hbond.range_1_label_seq_id
H_bond_prev_str_NDB_ins_code _pdbx_struct_sheet_hbond.range_1_PDB_ins_code

SSBOND

PDBフォーマットの項目名 mmCIFデータ項目
Serial_No _struct_conn.id
NDB_Res_Name_CYS_1 _struct_conn.ptnr1_label_comp_id
NDB_Strand_ID_CYS_1 _struct_conn.ptnr1_label_asym_id
NDB_Res_No_CYS_1 _struct_conn.ptnr1_label_seq_id
NDB_Ins_Code_CYS_1 _struct_conn.pdbx_ptnr1_PDB_ins_code
NDB_Res_Name_CYS_2 _struct_conn.ptnr2_label_comp_id
NDB_Strand_ID_CYS_2 _struct_conn.ptnr2_label_asym_id
NDB_Res_No_CYS_2 _struct_conn.ptnr2_label_seq_id
NDB_Ins_Code_CYS_2 _struct_conn.pdbx_ptnr2_PDB_ins_code
Symmetry_Operator_1 _struct_conn.ptnr1_symmetry
Symmetry_Operator_2 _struct_conn.ptnr2_symmetry
Distance _struct_conn.pdbx_dist_value

CRYST1

PDBフォーマットの項目名 mmCIFデータ項目
Section （該当項目なし）
a _cell.length_a
b _cell.length_b
c _cell.length_c
Alpha _cell.angle_alpha
Beta _cell.angle_beta
Gamma _cell.angle_gamma
Space_Group _symmetry.space_group_name_H-M
Z _cell.Z_PDB

MODEL

PDBフォーマットの項目名 mmCIFデータ項目
Section （該当項目なし）
SerialNo _atom_site.pdbx_PDB_model_num

CONECT

PDBフォーマットの項目名 mmCIFデータ項目
Section （該当項目なし）
Serial_No （該当項目なし）
Bonded_Atom_1 （該当項目なし）
Bonded_Atom_2 （該当項目なし）
Bonded_Atom_3 （該当項目なし）
Bonded_Atom_4 （該当項目なし）
H_Bond_Donor_1 （該当項目なし）
H_Bond_Donor_2 （該当項目なし）
Salt_Bridge_1 （該当項目なし）
H_Bond_Acceptor_1 （該当項目なし）
H_Bond_Acceptor_2 （該当項目なし）
Salt_Bridge_2 （該当項目なし）