Application of the AMPLE cluster-and-truncate approach to NMR structures for molecular replacement.
Application of the AMPLE cluster-and-truncate approach to NMR structures for molecular replacement.
复制标题
DOI：
10.1107/s0907444913018453
复制
发表时间：
2013-11
期刊：
影响因子：
--
通讯作者：
Rigden DJ
中科院分区：
文献类型：
--
作者：
Bibby J;Keegan RM;Mayans O;Winn MD;Rigden DJ
用PLANCE处理用于分子置换的核磁共振结构效果良好。Ample是一个开发的程序，用于将从头开始的蛋白质结构预测聚集并截断到分子替换的搜索模型中。在这里，它表明，它的核心集群和截断方法也很好地处理核磁共振集成到搜索模型中。Rosetta重塑有助于将成功的核磁共振结构扩展到与目标蛋白质具有低序列同一性或高结构差异的核磁共振结构。考虑了未来提高性能的潜在途径，并提供了使用AMPLE的实用、一般指导原则。
Processing of NMR structures for molecular replacement by AMPLE works well. AMPLE is a program developed for clustering and truncating ab initio protein structure predictions into search models for molecular replacement. Here, it is shown that its core cluster-and-truncate methods also work well for processing NMR ensembles into search models. Rosetta remodelling helps to extend success to NMR structures bearing low sequence identity or high structural divergence from the target protein. Potential future routes to improved performance are considered and practical, general guidelines on using AMPLE are provided.