Relative populations of multi-conformer structures |
Do NOE distances contain enough information to assess the
relative populations of multi-conformer structures?
A.M.J.J. Bonvin and A.T. Brünger. J. Biomol. NMR 7, 72076 (1996)
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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 indicating the correct
answer. Other experimental sources are therefore needed to determine relative
populations of multi-conformer structures.
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