Keegan Ronan M, Bibby Jaclyn, Thomas Jens, Xu Dong, Zhang Yang, Mayans Olga, Winn Martyn D, Rigden Daniel J
Research Complex at Harwell, STFC Rutherford Appleton Laboratory, Didcot OX11 0FA, England.
Institute of Integrative Biology, University of Liverpool, Liverpool L69 7ZB, England.
Acta Crystallogr D Biol Crystallogr. 2015 Feb;71(Pt 2):338-43. doi: 10.1107/S1399004714025784. Epub 2015 Jan 23.
AMPLE clusters and truncates ab initio protein structure predictions, producing search models for molecular replacement. Here, an interesting degree of complementarity is shown between targets solved using the different ab initio modelling programs QUARK and ROSETTA. Search models derived from either program collectively solve almost all of the all-helical targets in the test set. Initial solutions produced by Phaser after only 5 min perform surprisingly well, improving the prospects for in situ structure solution by AMPLE during synchrotron visits. Taken together, the results show the potential for AMPLE to run more quickly and successfully solve more targets than previously suspected.
AMPLE对从头算蛋白质结构预测进行聚类和截断，生成用于分子置换的搜索模型。在此，使用不同的从头算建模程序QUARK和ROSETTA解析的靶标之间呈现出有趣的互补程度。来自任一程序的搜索模型共同解析了测试集中几乎所有的全螺旋靶标。仅5分钟后Phaser生成的初始解表现出惊人的良好效果，改善了在同步加速器访问期间AMPLE原位解析结构的前景。综合来看，结果表明AMPLE有潜力比之前认为的运行得更快并成功解析更多靶标。
