Amjj. Bonvin et At. Brunger, DO NOE DISTANCES CONTAIN ENOUGH INFORMATION TO ASSESS THE RELATIVE POPULATIONS OF MULTI-CONFORMER STRUCTURES, Journal of biomolecular NMR, 7(1), 1996, pp. 72-76
The feasibility of determining the relative populations of multi-confo
rmer structures from NOE-derived distances alone is assessed. Without
cross-validation of the NOE restraints, any population ratio can be re
fined to a similar quality of the fit. Complete cross-validation provi
des a less biased measure of fit and allows the estimation of the corr
ect population ratio when used in conjunction with very tight distance
restraints. With the qualitative distance restraints most commonly us
ed in NMR structure determination, cross-validation is unsuccessful in
providing: the correct answer. Other experimental sources are therefo
re needed to determine relative populations of multi-conformer structu
res.