Journal of Biomolecular NMR

, Volume 4, Issue 1, pp 143–149 | Cite as

Time- and ensemble-averaged direct NOE restraints

  • Alexandre M. J. J. Bonvin
  • Rolf Boelens
  • Robert Kaptein
Short Communications

Summary

NMR data are collected as time- and ensemble-averaged quantities. Yet, in commonly used methods for structure determination of biomolecules, structures are required to satisfy simultaneously a large number of constrainsts. Recently, however, methods have been developed that allow a better fit of the experimental data by the use of time- or ensemble-averaged restraints. Thus far, these methods have been applied to structure refinement using distance and J-coupling restraints. In this paper, time and ensemble averaging is extended to the direct refinement with experimental NOE data. The implementation of time- and ensemble-averaged NOE restraints in DINOSAUR is described and illustrated with experimental NMR data for crambin, a 46-residue protein. Structure refinement with both time- and ensemble-averaged NOE restraints results in lower R-factors, indicating a better fit of the experimental NOE data.

Keywords

Direct NOE refinement Time averaging Ensemble averaging DINOSAUR 

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Copyright information

© ESCOM Science Publishers B.V. 1994

Authors and Affiliations

  • Alexandre M. J. J. Bonvin
    • 1
  • Rolf Boelens
    • 1
  • Robert Kaptein
    • 1
  1. 1.Bijvoet Center for Biomolecular ResearchUtrecht UniversityUtrechtThe Netherlands

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