New program for structure determination

Two years ago, development was started on a new program for structure determination called Crystallography & NMR System. This program is the result of an international collaborative effort among several research groups. The program has been designed to provide a flexible multi-level hierachical approach for the most commonly used algorithms in macromolecular structure determination. Highlights include heavy atom searching, experimental phasing (including MAD and MIR), density modification, crystallographic refinement with maximum likelihood targets, and NMR structure calculation using NOEs, J-coupling, chemical shift, and dipolar coupling data. The program is currently undergoing extensive beta-testing in a number of laboratories worldwide. General release is planned for the Fall of 1998. A paper describing the philosophy of the program will be published in Acta Cryst. D. The Crystallography & NMR System program will be provided to academic users for a small adminstrative fee and to commercial users through a yearly licensing scheme which will support a non-profit support and development group, headed by P. Adams at Yale U. Dr. Brunger's group has terminated all development and support of the program X-PLOR. There is no active relationship between Dr. Brunger's group and Molecular Simulations Incorporated and no future relationship is planned. Announcement of the official release of Crystallography & NMR System will be made on the Internet as soon as it is available.

Principal Members of the Collaborative CNS effort are M. Clore (Nat'l Inst. of Health), P. Gros (Utrecht U.), M. Nilges(EMBL Heidelberg), R. Read (Cambridge U.).

Axel T. Brunger
Mol Biophysics and Biochem Investigator, Howard Hughes Medical Inst