Journal of Biomolecular NMR

, Volume 7, Issue 1, pp 72–76 | Cite as

Do NOE distances contain enough information to assess the relative populations of multi-conformer structures?

  • Alexandre M. J. J. Bonvin
  • Axel T. Brünger
Short Communications


The feasibility of determining the relative populations of multi-conformer structures from NOE-derived distances alone is assessed. Without cross-validation of the NOE restraints, any population ratio can be refined to a similar quality of the fit. Complete cross-validation provides a less biased measure of fit and allows the estimation of the correct population ratio when used in conjunction with very tight distance restraints. With the qualitative distance restraints most commonly used in NMR structure determination, cross-validation is unsuccessful in providing the correct answer. Other experimental sources are therefore needed to determine relative populations of multi-conformer structures.


Occupancy refinement Ensemble-averaged NOE restraints Multi-conformer refinement Complete cross-validation Conformational variability Solution structure 


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Copyright information

© ESCOM Science Publishers B.V 1996

Authors and Affiliations

  • Alexandre M. J. J. Bonvin
    • 1
    • 2
  • Axel T. Brünger
    • 1
    • 2
  1. 1.The Howard Hughes Medical InstituteYale UniversityNew HavenUSA
  2. 2.Department of Molecular Biophysics and BiochemistryYale UniversityNew HavenUSA

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