An easy way to include weak alignment constraints into NMR structure calculations

Sass, H. J. and Musco, G. and Stahl, S. J. and Wingfield, P. T. and Grzesiek, S.. (2001) An easy way to include weak alignment constraints into NMR structure calculations. Journal of Biomolecular NMR, 21 (3). pp. 275-280.

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Official URL: http://edoc.unibas.ch/dok/A5258800

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We have recently shown that an energy penalty for the incorporation of residual tensorial constraints into molecular structure calculations can be formulated without the explicit knowledge of the Saupe orientation tensor (Moltke and Grzesiek. J. Biomol. NMR, 1999, 15, 77-82). Here we report the implementation of such an algorithm into the program X-PLOR. The new algorithm is easy to use and has good convergence properties. The algorithm is used for the structure refinement of the HIV-1 Nef protein using 252 dipolar coupling restraints. The approach is compared to the conventional penalty function with explicit knowledge of the orientation tensor's amplitude and rhombicity. No significant differences are found with respect to speed, Ramachandran core quality or coordinate precision.
Faculties and Departments:05 Faculty of Science > Departement Biozentrum > Structural Biology & Biophysics > Structural Biology (Grzesiek)
UniBasel Contributors:Grzesiek, Stephan
Item Type:Article, refereed
Article Subtype:Research Article
Note:Publication type according to Uni Basel Research Database: Journal article
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Last Modified:23 Nov 2017 11:24
Deposited On:22 Mar 2012 13:21

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