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IUCr 1996 Triennial Report - Commission on Biological Macromolecules

A major concern of the Commission during the period has been related to the deposition, validation, retrieval and effective use of macromolecular structural data. The matter was discussed at the closed meeting of the Commission during the Beijing Congress and also through correspondence among the members. The rapid growth of macromolecular crystallography and the insistence, on the basis of the guidelines formulated by IUCr, by most journals on deposition of structural data, have led to a phenomenal increase in deposition at the Brookhaven Protein Data Bank. This calls for new ways of dealing with macromolecular data. The Commission noted with interest the joint North American-European Community initiative in this regard, and the development and usage of different packages, database description tools, macromolecular CIF etc. It further noted that the activities of the Brookhaven Protein Data Bank have received added momentum with the appointment of J. Sussman as its Director and that the PDB has adopted new checking and classification procedures.

The Commission felt that the substantial macromolecular crystallography community that exists in regions outside North America and the European Community countries should also be involved in operations concerned with macromolecular structural data. As an important step in this direction, an International Seminar-cum-School on Macromolecular Crystallographic Data was held in Calcutta, India, 16-20 November 1995. The Seminar-cum-School was organized at the Saha Institute of Nuclear Physics with Professor J. K. Dattagupta as the Convener. The Commission functioned as the international Programme Committee. The meeting was attended by 150 participants from 14 different countries and the lecturers included well known leaders in the area. The scientific programme consisted of lectures, demonstrations, discussions and hands-on sessions. The topics covered at the meeting included protein and nucleic acid databases and their management, validation, database description tools, macromolecular CIF, CIF in crystallographic publication, data analysis, crystallization database, molecular modelling and biocomputing, molecular replacement, drug design, protein and nucleic acid structures, and structural comparisons.

Two sessions at the Calcutta meeting were devoted to deposition policies. In fact, the discussions in these sessions followed those among the members of the Commission on this issue. Earlier, the issue was specifically raised with the Commission by the US National Committee of the IUCr. The discussion among the members of the Commission led to the conclusion that the most urgent requirement is the enforcement of the existing IUCr guidelines on data deposition. The Commission therefore recommended to the Executive Committee that the Committee should take up the matter with major journals. There were comparatively minor divergences of views on modifications to the existing policy. It was decided that a consensus on the modifications could be arrived at through further discussions. The discussions at the Calcutta meeting also emphasized the urgency of enforcing the IUCr guidelines. The importance of depositing structure factors was also highlighted. Arising out of the discussions at Calcutta, a letter was addressed by a few of the leading participants to major journals on the need for enforcing the IUCr policy on deposition [e.g. Nature (London), (1996), 379, 202]. This has had the desired effect on some journals such as Nature and Nature Structural Biology as evidenced by their insistence on data deposition before publication with effect from January 1996.

The Commission extended its support to the meeting on Crystal Growth and Crystallography of Biological Macromolecules held 12-17 November 1995 at Hiroshima, Japan, and to the course on Experimental and Computational Approaches to Structure Based Drug Design scheduled to be held 8-19 May 1996, at Erice, Italy.

The Commission has been involved in formulating the programme of the Seattle Congress and the associated meetings.

12 April 1996 M. VIJAYAN, Chairman

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