Confidence intervals for fitting of atomic models into low-resolution densities.
Confidence intervals for fitting of atomic models into low-resolution densities.
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DOI：
10.1107/s0907444909012876
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发表时间：
2009-07
期刊：
影响因子：
--
通讯作者：
Volkmann N
中科院分区：
文献类型：
--
作者：
Volkmann N
本文描述了通过将原子模型拟合到低分辨率密度来获得坐标位置的可信区间的程序。将高分辨率结构与通过电子显微镜或小角X射线散射等技术获得的低分辨率密度进行拟合，可以产生强大的新见解。虽然最近已经开发了几种实现最佳拟合的算法，但相对较少的努力致力于制定客观的衡量标准来判断所得到的拟合的质量，特别是关于过度拟合的危险。在这里，提出了一种通用的方法，用于获得原子坐标的置信度区间，这是通过使用成熟的统计工具将原子分辨率域结构拟合到低分辨率密度而得到的。结果表明，由此得到的可信区间是足够准确的，可以进行有意义的统计检验，并为检测潜在的过拟合提供工具。
This paper describes procedures for obtaining confidence intervals for coordinate locations resulting from the fitting of atomic models into low-resolution densities. The fitting of high-resolution structures into low-resolution densities obtained from techniques such as electron microscopy or small-angle X-ray scattering can yield powerful new insights. While several algorithms for achieving optimal fits have recently been developed, relatively little effort has been devoted to developing objective measures for judging the quality of the resulting fits, in particular with regard to the danger of overfitting. Here, a general method is presented for obtaining confidence intervals for atomic coordinates resulting from fitting of atomic resolution domain structures into low-resolution densities using well established statistical tools. It is demonstrated that the resulting confidence intervals are sufficiently accurate to allow meaningful statistical tests and to provide tools for detecting potential overfitting.