CIF - mmCIF - Table I

Table I. Definition of mmCIF Category Groups and Categories
Based Upon the Draft mmCIF Dictionary of August 31, 1995


CATEGORY GROUPS AND 
MEMBERS
DEFINITION

ATOM GROUP


ATOM_SITE
Details of each atomic position

ATOM_SITE_ANISOTROP
Anisotropic thermal displacement

ATOM_SITES
Details pertaining to all atom sites

ATOM_SITES_ALT
Details pertaining to alternative atoms sites as found in 
disorder etc.

ATOM_SITES_ALT_ENS
Details pertaining to alternative atoms sites as found in 
ensembles e.g. from NMR and modelling experiments

ATOM_SITES_ALT_GEN
Generation of ensembles from multiple conformations

ATOM_SITES_FOOTNOTE
Comments concerning one or more atom sites

ATOM_TYPE
Properties of an atom at a particular atom site

AUDIT GROUP


AUDIT
Detail on the creation and updating of the mmCIF

AUDIT_AUTHOR
Author(s) of the mmCIF including address information

AUDIT_CONTACT_AUTHOR
Author(s) to be contacted

CELL GROUP


CELL
Unit cell parameters

CELL_MEASUREMENT
How the cell parameters were measured

CELL_MEASUREMENT_REFLN
Details of the reflections used to determine the unit cell 
parameters

CHEM_COMP GROUP


CHEM_COMP
Details of the chemical components

CHEM_COMP_ANGLE
Bond angles in a chemical component

CHEM_COMP_ATOM
Atoms defining a chemical component

CHEM_COMP_BOND
Characteristics of bonds in a chemical component

CHEM_COMP_CHIR
Details of the chiral centers in a chemical component

CHEM_COMP_CHIR_ATOM
Atoms comprising a chiral center in a chemical component

CHEM_COMP_PLANE
Planes found in a chemical component

CHEM_COMP_PLANE_ATOM
Atoms comprising a plane in a chemical component

CHEM_COMP_TOR
Details of the torsion angles in a chemical component

CHEM_COMP_TOR_VALUE
Target values for the torsion angles in a chemical component

CHEN_LINK GROUP


CHEM_LINK
Details of the linkages between chemical components

CHEM_LINK_ANGLE
Details of the angles in the chemical component linkage

CHEM_LINK_BOND
Details of the bonds in the chemical component linkage

CHEMICAL GROUP


CHEMICAL
Composition and chemical properties 

CHEMICAL_CONN_ATOM
Atom position for 2-D chemical diagrams

CHEMICAL_CONN_BOND
Bond specifications for 2-D chemical diagrams

CHEMICAL_FORMULA
Chemical formula

CITATION GROUP


CITATION
Literature cited in reference to the data block

CITATION_AUTHOR
Author(s) of the citations

CITATION_EDITOR
Editor(s) of citations where applicable

COMP_PROG GROUP


COMP_PROG
Computer programs used in the structure analysis

COMPUTING GROUP


COMPUTING
Software used in the structure analysis

DATABASE GROUP


DATABASE
Superceded by DATABASE_2

DATABASE_2
Codes assigned to mmCIFs by maintainers of recognized 
databases

DATABASE_PDB_REMARK
REMARK records originally found in the PDB version of the 
mmCIF data file

DATABASE_PDB_REV
Taken from the PDB REVDAT records

DATABASE_PDB_REV_RECORD
Taken from the PDB REVDAT records

DIFFRN GROUP


DIFFRN
Details of diffraction data and the diffraction experiment

DIFFRN_ATTENUATOR
Diffraction attenuator scales 

DIFFRN_MEASUREMENT
Details on how the diffraction data were measured

DIFFRN_ORIENT_MATRIX
Orientation matrices used when measuring data

DIFFRN_ORIENT_REFLN
Reflections that define the orientation matrix

DIFFRN_RADIATION
Details on the radiation and detector used to collect data

DIFFRN_REFLN
Unprocessed reflection data

DIFFRN_REFLNS
Details pertaining to all reflection data

DIFFRN_SCALE_GROUP
Details of reflections used in scaling

DIFFRN_STANDARD_REFLN
Details of the standard reflections used during data collection

DIFFRN_STANDARDS
Details pertaining to all standard reflections

ENTITY GROUP


ENTITY
Details pertaining to each unique chemical component of the 
structure

ENTITY_KEYWORDS
Keywords describing each entity

ENTITY_NAME_COM
Common name for the entity

ENTITY_NAME_SYS
Systematic name for the entity

ENTITY_POLY
Characteristics of a polymer 

ENTITY_POLY_SEQ
Sequence of monomers in a polymer

ENTITY_POLY_SEQ_DIF
Differences in the polymer sequence to that reported elsewhere

ENTITY_REFERENCE
Database and literature references relating to the entity only

ENTITY_SRC_GEN
Source of the entity

ENTITY_SRC_NAT
Details of the natural source of the entity

ENTRY GROUP


ENTRY
Identifier for the data block

EXPTL GROUP


EXPTL
Experimental details relating to the physical properties of the 
material, particularly absorption

EXPTL_CRYSTAL
Physical properties of the crystal 

EXPTL_CRYSTAL_FACE
Details pertaining to the crystal faces

EXPTL_CRYSTAL_GROW
Conditions and methods used to grow the crystals

EXPTL_CRYSTAL_GROW_COMP
Components of the solution from which the crystals were 
grown

GEOM GROUP


GEOM
Derived geometry information

GEOM_ANGLE
Derived bond angles

GEOM_BOND
Derived bonds

GEOM_CONTACT
Derived intermolecular contacts

GEOM_TORSION
Derived torsion angles

JOURNAL GROUP


JOURNAL
Used by journals and not the mmCIF preparer

PHASING GROUP


PHASING
General phasing information

PHASING_AVERAGING
Phase averaging of multiple observations

PHASING_ISOMORPHOUS
Phasing information from an isomorphous model

PHASING_MAD
Phasing via multiwavelength anomolous dispersion (MAD)

PHASING_MAD_CLUST
Details of a cluster of MAD exepriments

PHASING_MAD_EXPT
Overall features of the MAD experiment

PHASING_MAD_RATIO
Ratios between pairs of MAD datasets

PHASING_MAD_SET
Details of individual MAD datasets

PHASING_MIR
Phasing via single and multiple isomorphous replacement

PHASING_MIR_DER
Details of individual derivatives used in MIR

PHASING_MIR_DER_REFLN
Details of calculated structure factors

PHASING_MIR_DER_SHELL
As above but for shells of resolution

PHASING_MIR_DER_SITE
Details of heavy atom sites

PHASING_MIR_SHELL
Details of each shell used in MIR

PHASING_SET
Details of data sets used in phasing

PHASING_SET_REFLN
Values of structure factors used in phasing

PUBL GROUP


PUBL
Used when submitting a publication as an mmCIF 

PUBL_AUTHOR
Authors of the publication

PUBL_MANUSCRIPT_INCL
To include special data names in the processing of the 
manuscript

REFINE GROUP


REFINE
Details of the structure refinement

REFINE_B_ISO
Details pertaining to the refinement of isotropic B values

REFINE_HIST
History of the refinement

REFINE_LS_RESTR
Details pertaining to the least squares restraints used in 
refinement

REFINE_LS_SHELL
Results of refinement broken down by resolution

REFINE_OCCUPANCY
Details pertaining to the refinement of occupancy factors

REFLN GROUP


REFLN
Details pertaining to the reflections used to derive the atom 
sites

REFLNS
Details pertaining to all reflections

REFLNS_SCALE
Details pertailing to scaling factors used with respect to the 
structure factors

REFLNS_SHELL
As REFLNS, but by shells of resolution

STRUCT GROUP


STRUCT
Details pertaining to a description of the structure

STRUCT_ASYM
Details pertaining to structure components within the 
asymmetric unit

STRUCT_BIOL
Details pertaining to components of the structure that have 
biological significance

STRUCT_BIOL_GEN
Details pertaining to generating biological components 

STRUCT_BIOL_KEYWORDS
Keywords for describing biological components

STRUCT_BIOL_VIEW
Description of views of the structure with biological 
significance

STRUCT_CONF
Conformations of the backbone

STRUCT_CONF_TYPE
Details of each backbone conformation

STRUCT_CONN
Details pertaining to intermolecular contacts

STRUCT_CONN_TYPE
Details of each type of intermolecular contact

STRUCT_KEYWORDS
Description of the chemical structure

STRUCT_MON_DETAILS
Calculation summaries at the monomer level

STRUCT_MON_NUCL
Calculation summaries specific to nucleic acid monomers

STRUCT_MON_PROT
Calculation summaries specific to protein monomers

STRUCT_MON_PROT_CIS
Calculation summaries specific to cis peptides

STRUCT_NCS_DOM
Details of domains within an ensemble of domains

STRUCT_NCS_DOM_GEN
Details of generating a domain within an ensemble of domains

STRUCT_NCS_ENS
Description of ensembles

STRUCT_NCS_OPER
Operations required to superimpose individual members of an 
ensemble

STRUCT_SHEET
Beta sheet description

STRUCT_SHEET_HBOND
Hydrogen bond description in beta sheets

STRUCT_SHEET_ORDER
Order of residue ranges in beta sheets

STRUCT_SHEET_RANGE
Residue ranges in beta sheets

STRUCT_SHEET_TOPOLOGY
Topology of residue ranges in beta sheets

STRUCT_SITE
Details pertaining to specific sites within the structure

STRUCT_SITE_GEN
Details pertaining to how the site is generated

STRUCT_SITE_KEYWORDS
Keywords describing the site

STRUCT_SITE_VIEW
Description of views of the specified site

SYMMETRY GROUP


SYMMETRY
Details pertaining to space group symmetry

SYMMETRY_EQUIV
Equivilent positions for the specified space group