Aishima Jun, Russel Daniel S, Guibas Leonidas J, Adams Paul D, Brunger Axel T
Department of Molecular and Cellular Physiology, Stanford Synchrotron Radiation Laboratory, Stanford, CA, USA.
Acta Crystallogr D Biol Crystallogr. 2005 Oct;61(Pt 10):1354-63. doi: 10.1107/S0907444905023152. Epub 2005 Sep 28.
Automatic fitting methods that build molecules into electron-density maps usually fail below 3.5 A resolution. As a first step towards addressing this problem, an algorithm has been developed using an approximation of the medial axis to simplify an electron-density isosurface. This approximation captures the central axis of the isosurface with a graph which is then matched against a graph of the molecular model. One of the first applications of the medial axis to X-ray crystallography is presented here. When applied to ligand fitting, the method performs at least as well as methods based on selecting peaks in electron-density maps. Generalization of the method to recognition of common features across multiple contour levels could lead to powerful automatic fitting methods that perform well even at low resolution.
将分子构建到电子密度图中的自动拟合方法通常在分辨率低于3.5埃时失效。作为解决这个问题的第一步,已经开发了一种算法,该算法使用中轴近似来简化电子密度等值面。这种近似用一个图形捕获等值面的中心轴,然后将该图形与分子模型的图形进行匹配。本文展示了中轴在X射线晶体学中的首批应用之一。当应用于配体拟合时,该方法的性能至少与基于在电子密度图中选择峰的方法一样好。将该方法推广到识别多个等高线水平上的共同特征,可能会产生即使在低分辨率下也能表现良好的强大自动拟合方法。