An assessment of the precision and accuracy of protein structures determined by NMR. Dependence on distance errors.
An assessment of the precision and accuracy of protein structures determined by NMR. Dependence on distance errors.
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对 NMR 确定的蛋白质结构的精度和准确度进行评估。
DOI：
10.1006/jmbi.1994.1402
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发表时间：
1994
影响因子：
5.6
通讯作者：
Jardetzky,O
中科院分区：
文献类型：
--
作者：
Zhao,D;Jardetzky,O
我们用顺序模拟退火法检验了距离约束误差对计算结构的准确度和精度的影响，发现：（1）结构族的准确度主要取决于数据的质量，但即使距离约束误差小于± 1 μ m，其准确度也不超过1 μ m。(2)另一方面，计算结构的精度对数据的质量几乎不敏感。用目前的方法，核磁共振结构的精度最好是1到2 μ m的数量级，尽管很容易达到0.4到0.7 μ m的精度。与最近对这一问题的研究相比较，也显示出在报告数字估计数时区分准确性的正确和不正确定义的重要性。使用术语准确度的不正确定义可能导致对其数值的人为有利估计。
We tested the dependence of the accuracy and precision of calculated NMR structures on the errors of the distance constraints using sequential simulated annealing and found that: (1) the accuracy of the family of structures depends mainly on the quality of the data, but is no better than about 1 Å even if the errors in distance constraints are smaller than ± 1 Å. (2) The precision of the calculated structures, on the other hand, is nearly insensitive to the quality of the data. With present methods, the accuracy of NMR structures is at best of the order of 1 to 2 Å, although a precision of 0·4 to 0·7 Å is readily attainable. Comparisons with recent studies of this problem also brought out the importance of distinguishing between correct and incorrect definitions of accuracy when reporting numerical estimates. Using an incorrect definition of the term accuracy can lead to an artificially favorable estimate of its numerical value.