ISSN:
1573-5001
Keywords:
Occupancy refinement
;
Ensemble-averaged NOE restraints
;
Multi-conformer refinement
;
Complete cross-validation
;
Conformational variability
;
Solution structure
Source:
Springer Online Journal Archives 1860-2000
Topics:
Biology
,
Chemistry and Pharmacology
Notes:
Summary 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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00190458
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