ASSESSING THE QUALITY OF SOLUTION NUCLEAR-MAGNETIC-RESONANCE STRUCTURES BY COMPLETE CROSS-VALIDATION
ASSESSING THE QUALITY OF SOLUTION NUCLEAR-MAGNETIC-RESONANCE STRUCTURES BY COMPLETE CROSS-VALIDATION
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DOI：
10.1126/science.8332897
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发表时间：
1993-07-16
期刊：
影响因子：
56.9
通讯作者：
NILGES, M
中科院分区：
文献类型：
--
作者：
BRUNGER, AT;CLORE, GM;NILGES, M
通过核磁共振（NMR）光谱法测定溶液中大分子的结构涉及原子模型与观察到的核超氧化器效应（NOE）数据的拟合。完全的交叉验证已用于定义解决方案NMR结构质量的可靠和无偏的标准。该方法基于将NOE数据分配到测试集中的，以及每个测试集的统计数量的交叉验证。观察到拟合度量的交叉验证度量（例如距离结合违规和NMR R值）与溶液NMR结构的质量之间的高相关性。较少完整的数据导致对拟合度量的满意度较差。优化拟合度的跨验证度量可能会产生具有最大信息含量的解决方案NMR结构。
Structure determination of macromolecules in solution by nuclear magnetic resonance (NMR) spectroscopy involves the fitting of atomic models to the observed nuclear Over-hauser effect (NOE) data. Complete cross-validation has been used to define reliable and unbiased criteria for the quality of solution NMR structures. The method is based on the partitioning of NOE data into test sets and the cross-validation of statistical quantities for each of the test sets. A high correlation between cross-validated measures of fit, such as distance bound violations and NMR R values, and the quality of solution NMR structures was observed. Less complete data resulted in poorer satisfaction of the cross-validated measures of fit. Optimization of cross-validated measures of fit will likely produce solution NMR structures with maximal information content.