Appendix A. Archive file map

Table of Contents
A.1. 1 hist (F) File History
A.2. 2 labl (F) Label Information
A.3. 4 cell(F) Cell Constants
A.4. 5 symm (F) Symmetry Information
A.5. 6 sgnm (F) Space Group Names
A.6. 7 twin (F) Twin Laws
A.7. 8 scat (D) Atom-type Parameters
A.8. 9 sequ (F) Protein Atom Sequence Information
A.9. 10 ddef(F) Dataset Names
A.10. 11 expl (D) Experimental Parameters
A.11. 12 dset (D) General Data per Dataset
A.12. 13 dict(D) Macromolecular Residue Information
A.13. 14 graf(D) Molecular Graphing Information
A.14. 16 atom (D) Atom Parameters
A.15. 17 cons (D) Refinement Constraints
A.16. 18 slav (F) Protein Atom Link Information
A.17. 19 mole (D) Molecular Information
A.18. 20 refl (D) Reflection Information
A.19. 21 thet(F) Precise Angle Data for Cell Dimensions
A.20. 30 sfls (D) Structure Factor Least Squares Data
A.21. 31 rfac (F) Refinement History
A.22. 35 dens(D) Electron Density Data
A.23. 40 bond(D) Bond Distances
A.24. 41 cont (D) Contact Distances
A.25. 42 angl (D) Bond Angles
A.26. 43 dihe (D) Dihedral Angles
A.27. 44 rigi(D) Rigid Link Restraint Information
A.28. 65535 endrecord: (F) EOF Record

Data in an Xtal archive file is separated into blocks referred to as logical records. The names of these records lrhist:, lrrefl:, lratom:, etc. indicate the nature of the data stored therein. The length of a logical record varies depending to the type of data it holds, the nature of crystal structure being processed, and the current state of the crystallographic analysis. A logical record is subdivided into a sequence of packets, each representing a logical subset of the data. Data for a reflection measurement, or an atom site, are typical record packets. There are two types of records: fixed format (F) and directory (D) in which the first packet contains the ID numbers of data values that follow.

The system names for logical records are lr<name>:. However, in the text archive files (.aaa or .arc) the logical records are identified by the data names starting with <name>_.

logical recordnumberTypeContents
lrhist:1Fcompound ID and calculation history
lrlabl:2Ftitle and labels inserted by the user
lrcell:4Fcell and cell transformation data
lrsymm:5Fspace group symmetry data
lrsgnm:6Fspace group symbols and names
ltrwin:7Ftwin laws
lrscat:8Dscattering factor, atom type information
lrsequ:9Fresidue sequence information
lrddef:10Fdataset name strings
lrexpl:11Dexperimental parameters per dataset
lrdset:12Dgeneral parameters per dataset
lrdict:13Dmacromolecular residue information
lrgraf:14Dmolecule orientation information
lratom:16Datom site parameters
lrcons:17Datom constraints information
lrslav:18Fmacromolecular atom link information
lrmole:19Dmolecular formula and cell content data
lrrefl:20Dreflection data
lrthet:21Fprecise angle data for cell dimensions
lrsfls:30Dsfls refinement results
lrrfac:31Fsfls R-factor refinement history
lrdens:35Delectron density data
lrbond:40Dbond distances
lrcont:41Dcontact distances
lrangl:42Dbond angles
lrdihe:43Ddihedral angles
lrrigi:44Drigid link constraints
endrecord:65535Fterminal archive record

Only the contents of archive files are described here. Information about the contents of auxiliary binary data files must be obtained from the source file of the generating program.

Each logical record is listed as:

A header line containing:

A second line with the packet size information.

For fixed format records, the column headed SEQ gives the packet indices for items listed. For directory records, the column headed IDN gives the identification (ID) numbers of the items that may appear in the logical record. Remember that these are the numbers which are stored in the first packet of a directory record.