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PubMed · 14752258

Paramagnetism-based restraints for Xplor-NIH.

Lucia Banci·Ivano Bertini·Gabriele Cavallaro·Andrea Giachetti·Claudio Luchinat·Giacomo Parigi
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Abstract

Modules that use paramagnetism-based NMR restraints have been developed and integrated in the well known program for solution structure determination Xplor-NIH; the complete set of such modules is called PARArestraints for Xplor-NIH. Paramagnetism-based restraints are paramagnetic relaxation enhancements, pseudocontact shifts, residual dipolar couplings due to metal and overall magnetic anisotropy, and cross correlation between Curie relaxation and nuclear-nuclear dipolar relaxation. The complete program has been tested by back-calculating NOEs and paramagnetism-based restraints from the X-ray structure of cytochrome c (553) from B. pasteurii. Furthermore, the same experimental restraints previously used to determine the solution structure of cytochrome c (553) itself, of cytochrome b (5), and of calbindin D(9k) with the program PARAMAGNETIC DYANA, have been used for structure calculations by using PARArestraints for Xplor-NIH. The agreement between the two programs is quite satisfactory and validates both protocols.

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CalbindinsCytochromesElectron Spin Resonance SpectroscopyMolecular StructureNational Institutes of Health (U.S.)Nuclear Magnetic Resonance, BiomolecularProteinsS100 Calcium Binding Protein GSoftwareUnited StatesJournal ArticleResearch Support, Non-U.S. Gov'tValidation Study

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Lucia Banci, Ivano Bertini, Gabriele Cavallaro, Andrea Giachetti, Claudio Luchinat, Giacomo Parigi. 2004. Paramagnetism-based restraints for Xplor-NIH.. https://doi.org/10.1023/b%3Ajnmr.0000013703.30623.f7

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