Efficient analysis of macromolecular rotational diffusion from heteronuclear relaxation data

A novel program has been developed for the interpretation of 15N relaxation rates in terms of macromolecular anisotropic rotational diffusion. The program is based on a highly efficient simulated annealing/minimization algorithm, designed specifically to search the parametric space described by the...

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Bibliographic Details
Published inJournal of biomolecular NMR Vol. 16; no. 1; pp. 23 - 28
Main Authors Dosset, P, Hus, J C, Blackledge, M, Marion, D
Format Journal Article
LanguageEnglish
Published Netherlands Springer Nature B.V 01.01.2000
Subjects
Algorithms
Diffusion
Enzymes
Models, Chemical
Nitrogen - chemistry
Nitrogen Isotopes
Nuclear Magnetic Resonance, Biomolecular - methods
Software
Studies
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Summary:A novel program has been developed for the interpretation of 15N relaxation rates in terms of macromolecular anisotropic rotational diffusion. The program is based on a highly efficient simulated annealing/minimization algorithm, designed specifically to search the parametric space described by the isotropic, axially symmetric and fully anisotropic rotational diffusion tensor models. The high efficiency of this algorithm allows extensive noise-based Monte Carlo error analysis. Relevant statistical tests are systematically applied to provide confidence limits for the proposed tensorial models. The program is illustrated here using the example of the cytochrome c' from Rhodobacter capsulatus, a four-helix bundle heme protein, for which data at three different field strengths were independently analysed and compared.
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ISSN:0925-2738
1573-5001
DOI:10.1023/a:1008305808620