Crystallographic Information File

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The Crystallographic Information File (CIF) is a standard text file format for representing crystallographic information published by the International Union of Crystallography (IUCr).

The file format was originally developed by Hall, Allen and Brown (1991) for archiving crystallographic experiments with small molecules and has since been revised. It was expanded by the dictionary (mmCIF) in 1997 to include data elements relevant for macromolecular crystallographic experiments (PDBx / mmCIF). This format has been version 1.1 since 2002 and overcomes the limitations of the previous PDB file format. It supports data representing large structures, complex chemistry, and new and hybrid experimental methods.

The old PDB file format will no longer be changed or expanded to support new content. With the further development of the PDBx / mmCIF format, the files in the PDB format will be out of date. The full specifications for the format are available on the IUCr website. Many computer programs for molecular viewing are compatible with this format, including PyMOL and Jmol .

References

  1. ^ SR Hall, FH Allen, ID Brown: The crystallographic information file (CIF): a new standard archive file for crystallography . In: Acta Crystallographica Section A: Foundations of Crystallography . tape 47 , no. 6 , November 1, 1991, pp. 655-685 , doi : 10.1107 / S010876739101067X .
  2. ^ ID Brown, B. McMahon: CIF: the computer language of crystallography . In: Acta Crystallographica Section B: Structural Science . tape 58 , no. 3 , June 1, 2002, p. 317-324 , doi : 10.1107 / S0108768102003464 , PMID 12037350 .

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