Bonvin A M, Brünger A T
Department of Molecular Biophysics and Biochemistry, Yale University, New Haven, CT 06520, USA.
J Biomol NMR. 1996 Jan;7(1):72-6. doi: 10.1007/BF00190458.
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.
评估了仅根据源自核Overhauser效应（NOE）的距离来确定多构象体结构相对丰度的可行性。在没有对NOE约束进行交叉验证的情况下，任何丰度比都可以优化到相似的拟合质量。完全交叉验证提供了一个偏差较小的拟合度量，并且在与非常严格的距离约束结合使用时，可以估计出正确的丰度比。对于核磁共振（NMR）结构测定中最常用的定性距离约束，交叉验证无法给出正确答案。因此，需要其他实验来源来确定多构象体结构的相对丰度。
