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Crystallography & NMR System: A New Software Suite for Macromolecular Structure Determination

Crystallography & NMR System: A New Software Suite for Macromolecular Structure Determination,10.1107/S0907444998003254,Acta Crystallographica Section

Crystallography & NMR System: A New Software Suite for Macromolecular Structure Determination   (Citations: 6175)
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AXEL T. BRUNGER, PAUL D. ADAMS, G. MARIUS CLORE, WARREN L. DELANO, PIET GROS, RALF W. GROSSE, JIAN-SHENG JIANG, MICHAEL NILGES, NAVRAJ S. PANNU, RANDY J. READ, LUKE M. RICE, THOMAS SIMONSONhttp://academic.research.microsoft.com/io.ashx?type=5&id=2067847&selfId1=0&selfId2=0&maxNumber=12&query=
A new software suite, called Crystallography & NMR System (CNS), has been developed for macromolecular structure determination by X-ray crystallography or solution nuclear magnetic resonance (NMR) spectro- scopy. In contrast to existing structure-determination programs the architecture of CNS is highly flexible, allowing for extension to other structure-determination methods, such as electron microscopy and solid-state NMR spectroscopy. CNS has a hierarchical structure: a high-level hypertext markup language (HTML) user interface, task-oriented user input files, module files, a symbolic structure-determination language (CNS language), and low-level source code. Each layer is accessible to the user. The novice user may just use the HTML interface, while the more advanced user may use any of the other layers. The source code will be distributed, thus source-code modification is possible. The CNS language is sufficiently powerful and flexible that many new algorithms can be easily implemented in the CNS language without changes to the source code. The CNS language allows the user to perform opera- tions on data structures, such as structure factors, electron-density maps, and atomic properties. The power of the CNS language has been demonstrated by the implementation of a comprehensive set of crystal- lographic procedures for phasing, density modification and refinement. User-friendly task-oriented input files are available for nearly all aspects of macromolecular
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