Zhao D, Jardetzky O
Stanford Magnetic Resonance Laboratory, Stanford University, CA 94305-5055.
J Mol Biol. 1994 Jun 24;239(5):601-7. doi: 10.1006/jmbi.1994.1402.
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 A even if the errors in distance constraints are smaller than +/- 1 A. (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 A, although a precision of 0.4 to 0.7 A 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.
我们使用序列模拟退火方法，测试了计算得到的核磁共振（NMR）结构的准确性和精确性对距离约束误差的依赖性，结果发现：（1）结构家族的准确性主要取决于数据质量，但即使距离约束误差小于±1 Å，其准确性也不会优于约1 Å。（2）另一方面，计算结构的精确性对数据质量几乎不敏感。采用目前的方法，NMR结构的准确性充其量在1至2 Å的量级，尽管很容易达到0.4至0.7 Å的精确性。与近期关于此问题的研究进行比较，也凸显了在报告数值估计时区分准确性的正确和错误定义的重要性。使用术语准确性的错误定义可能会导致对其数值的人为有利估计。
