Moriarty Nigel W, Liebschner Dorothee, Klei Herbert E, Echols Nathaniel, Afonine Pavel V, Headd Jeffrey J, Poon Billy K, Adams Paul D
Molecular Biophysics and Integrated Bioimaging, Lawrence Berkeley National Laboratory, Berkeley, CA, 94720, USA.
Department of Bioengineering, University of California at Berkeley, Berkeley, CA, 94720, USA.
Protein Sci. 2018 Jan;27(1):182-194. doi: 10.1002/pro.3296. Epub 2017 Nov 11.
Often similar structures need to be compared to reveal local differences throughout the entire model or between related copies within the model. Therefore, a program to compare multiple structures and enable correction any differences not supported by the density map was written within the Phenix framework (Adams et al., Acta Cryst 2010; D66:213-221). This program, called Structure Comparison, can also be used for structures with multiple copies of the same protein chain in the asymmetric unit, that is, as a result of non-crystallographic symmetry (NCS). Structure Comparison was designed to interface with Coot(Emsley et al., Acta Cryst 2010; D66:486-501) and PyMOL(DeLano, PyMOL 0.99; 2002) to facilitate comparison of large numbers of related structures. Structure Comparison analyzes collections of protein structures using several metrics, such as the rotamer conformation of equivalent residues, displays the results in tabular form and allows superimposed protein chains and density maps to be quickly inspected and edited (via the tools in Coot) for consistency, completeness and correctness.
通常需要比较相似的结构，以揭示整个模型中的局部差异或模型中相关副本之间的差异。因此，在Phenix框架内编写了一个程序，用于比较多个结构并纠正密度图不支持的任何差异（Adams等人，《晶体学报》2010年；D66：213 - 221）。这个名为“结构比较”的程序也可用于不对称单元中具有相同蛋白质链多个副本的结构，即由于非晶体学对称性（NCS）导致的结构。“结构比较”旨在与Coot（Emsley等人，《晶体学报》2010年；D66：486 - 501）和PyMOL（DeLano，PyMOL 0.99；2002）接口，以方便比较大量相关结构。“结构比较”使用多种指标分析蛋白质结构集合，例如等效残基的旋转异构体构象，以表格形式显示结果，并允许快速检查和编辑叠加的蛋白质链和密度图（通过Coot中的工具），以确保一致性、完整性和正确性。
