Cowtan K
Department of Chemistry, University of York, Heslington, York YO10 5DD, England.
Acta Crystallogr D Biol Crystallogr. 2001 Oct;57(Pt 10):1435-44. doi: 10.1107/s0907444901010812. Epub 2001 Sep 21.
Various approaches have been demonstrated for the automatic interpretation of crystallographic data in terms of atomic models. The use of a masked Fourier-based search function has some benefits for this task. The application and optimization of this procedure is discussed in detail. The search function also acquires a statistical significance when used with an appropriate electron-density target and weighting, giving rise to improved results at low resolutions. Methods are discussed for building a library of protein fragments suitable for use with this procedure. These methods are demonstrated with the construction of a statistical target for the identification of short helical fragments in the electron density.
已经展示了多种根据原子模型自动解释晶体学数据的方法。使用基于傅里叶变换的掩码搜索函数对这项任务有一些好处。详细讨论了该程序的应用和优化。当与合适的电子密度目标和权重一起使用时，搜索函数也具有统计学意义，从而在低分辨率下产生更好的结果。讨论了构建适用于该程序的蛋白质片段库的方法。通过构建用于识别电子密度中短螺旋片段的统计目标来展示这些方法。
