National Center for Macromolecular Imaging, Verna and Marrs McLean Department of Biochemistry and Molecular Biology, Baylor College of Medicine, Houston, TX 77030, USA.
Biopolymers. 2012 Sep;97(9):742-60. doi: 10.1002/bip.22074.
Segmentation and docking are useful methods for the discovery of molecular components in electron cryo-microscopy (cryo-EM) density maps of macromolecular complexes. In this article, we describe the segmentation and docking methods implemented in Segger. For 11 targets posted in the 2010 cryo-EM challenge, we segmented the regions corresponding to individual molecular components using Segger. We then used the segmented regions to guide rigid-body docking of individual components. Docking results were evaluated by comparing the docked components with published structures, and by calculation of several scores, such as atom inclusion, density occupancy, and geometry clash. The accuracy of the component segmentation using Segger and other methods was assessed by comparing segmented regions with docked components.
分割和对接是在电子晶体学显微镜（cryo-EM）的高分子复合物密度图中发现分子成分的有用方法。在本文中，我们描述了在 Segger 中实现的分割和对接方法。对于在 2010 年 cryo-EM 挑战赛中发布的 11 个目标，我们使用 Segger 对对应于单个分子成分的区域进行了分割。然后，我们使用分割区域来指导单个成分的刚体对接。通过将对接的成分与已发表的结构进行比较，并通过计算几个分数，如原子包含、密度占有率和几何冲突，来评估对接结果。通过将分割区域与对接的成分进行比较，评估了使用 Segger 和其他方法进行成分分割的准确性。
