IUCr activities

Macromolecular CIF

The Crystallographic Information File was created to archive information about crystallographic experiments and results and is now the format in which all structures are submitted to Acta Cryst C. In 1990, the IUCr formed a working group to expand this dictionary to apply to macromolecules. The group was chaired by P. Fitzgerald (Merck) and included E. Abola (Protein Data bank), H. Berman (Rutgers U.), P. Bourne (Columbia U.), E. Dodson (York), A. Olson (Scripps), W. Steigemann (Martinsreid), L. Ten Eyck (UCSD), and K. Watenpaugh (Upjohn). The short term goal of the working group was to define macromolecular CIF (mmCIF) data names that needed to be included in the CIF dictionary in order to adequately describe the macromolecular crystallographic experiment and its results. Long term goals also defined were to provide sufficient data names so that the experimental section of a structure paper could be written automatically and to facilitate the development of tools so that computer programs could easily interface with CIF data files. Three informal and formal meetings were held. The dictionary was presented at the ACA meeting in Montreal in July 1995 and was placed on a WWW site. Community comments were solicited via a list server. Lively discussions via this mmCIF list server ensued, resulting in the continuous correction and updating of the dictionary. Software was developed and placed on the WWW site. In Jan. 1997, the mmCIF dictionary was completed and submitted to COMCIFS for review. In June 1997, Version 1.0 was released. A workshop was held at Rutgers U. in Oct. 1997, hosted by H. Berman. Procedures for maintenance and evolution of the dictionary were established. The proposed extensions are sent to the Editors of the mmCIF Dictionary (P. Fitzgerald, Editor, H. Berman, Assoc. Editor) who send the new definitions to a member of the board of editors (P. Bourne, A. Howard, J. Sussman, F. Allen, D. Tronrud) for scientific review. More than 100 new definitions have been proposed and reviewed since the fall of 1997. Version 2 of the mmCIF dictionary will contain many of these new definitions and is expected to be released in the fall of 1998.

P. Fitzgerald, H. Berman, J. Westbrook, P. Bourne, K. Watenpaugh and B. McMahon