Crystallography & NMR System: A New Program for Structure Determination

Axel T. Brunger brunger at laplace.csb.yale.edu
Fri Jun 19 12:21:59 EST 1998


Development of a New Program For Structure Determination:

        Crystallography & NMR System

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. We plan a general release in the Fall of 1998. A paper
describing the philosophy of the program will soon be published in
Acta Crystallographica D.

Crystallography & NMR System will be made available to both academic
and commercial users.  The program will be provided to academic users
with a small adminstrative fee and to commercial users through a yearly
licensing scheme which will support a non-profit support and development
group. This non-profit support and development group, headed by
Dr. Paul Adams, has already been initiated at Yale University. Other
members of the group currently include Dr. Ralf Grosse-Kunstleve.
It is expected that other positions will be added later.
        
As a consequence of this development, 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.


Signed:
Axel T. Brunger
Professor of Molecular Biophysics and Biochemistry
Investigator, Howard Hughes Medical Institute


Principal Members of the Collaborative CNS effort:
Dr. Marius Clore, National Institutes of Health
Dr. Piet Gros, Utrecht University
Dr. Michael Nilges, EMBL Heidelberg
Dr. Randy Read, Cambridge University


-- 
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| Axel T. Brunger          Dept. Molecular Biophysics and Biochemistry|
| Professor/Investigator   Bass Center, 266 Whitney Avenue            |
| Office: 203-432-6143     Howard Hughes Medical Institute/Yale Univ. |
| FAX:    203-432-6946     New Haven, CT 06520, USA.                  |
| http://atb.csb.yale.edu                                             |
| mailto:brunger at laplace.csb.yale.edu                                 |
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