Journal of Biomolecular NMR

, Volume 16, Issue 1, pp 23–28

Efficient analysis of macromolecular rotational diffusion from heteronuclear relaxation data

  • Patrice Dosset
  • Jean-Christophe Hus
  • Martin Blackledge
  • Dominique Marion


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.

anisotropic tumbling heteronuclear relaxation minimization rotational diffusion simulated annealing 


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Copyright information

© Kluwer Academic Publishers 2000

Authors and Affiliations

  • Patrice Dosset
    • 1
  • Jean-Christophe Hus
    • 1
  • Martin Blackledge
    • 1
  • Dominique Marion
    • 1
  1. 1.Institut de Biologie Structurale – Jean-Pierre EbelC.N.R.S.-C.E.A.Grenoble CedexFrance

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