Annual Report 1996

Commission on Crystallographic Computing

The major activities of the Commission in 1996 centered around further enhancements to the Commission's Web site (, the IUCr Congress in Seattle and the subsequent macromolecular computing school organized by P. Bourne and K. Watenpaugh and held at Western Washington University between August 17 and 22 .

The school was the seventh in a series of IUCr Crystallographic Computing Symposia. There were 106 attendees from 16 countries; of these 38 were either speakers or tutors. Of the remaining 68 attendees, 29 were graduate students, 12 were postdoctoral fellows, 9 were faculty, and 18 were from industry or elsewhere. The format of the school was formal lectures in the morning, tutorials in the afternoon, and software demonstrations and more lectures in the evening.

The school covered the latest developments in macromolecular crystallographic computing. Staring with data collection and processing and proceeding to phasing, model building and refinement, and finally visualization. There was also sessions dealing with the quantity and quality of structures being generated and on updates of many of the common software packages being used. Finally, there were sessions on ancillary topics important to macromolecular crystallographers, for example, object oriented programming, macromolecular CIF, and the use of the Internet. Refer to the on-line editorial for details of speakers and specific topics.

Draft proceedings were distributed to attendees of the school and final papers will appear in the published proceedings. For the first time at a computing school full proceedings are available electronically via the World Wide Web ( or via anonymous ftp from in the directory /pub/sdsc/societies/IUCr/School96. Individual papers can be downloaded as Postscript files.

At the main congress the Commission sponsored a session on General Advances and Application of Crystallographic Computing and was organized by G. Kruger and P. Bourne and chaired by D. Viterbo. Papers can be found in Acta Crystallographica A52sup. C78-C79 (1996).

The Commission Web site has been updated to include: the mandate of the commission, a list of current members, previous annual reports, and the reports of recent schools.

The current project being undertaken by the Commission, with IUCr sponsorship, is to develop a CD-ROM with standard data sets covering all areas of crystallography. What constituents a standard data set is presently being established by discussion among Commission members.