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首页> 外文期刊>Acta crystallographica.Section D. Biological crystallography >ARP/wARP and molecular replacement: the next generation
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ARP/wARP and molecular replacement: the next generation

机译：ARP /扭曲和分子置换:下一个一代

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Automatic iterative model (re-) building, as implemented in ARP/wARP and its new control system flex-wARP, is particularly well suited to follow structure solution by molecular replacement. More than 100 molecular-replacement solutions automatically solved by the BALBES software were submitted to three standard protocols in flex-wARP and the results were compared with final models from the PDB. Standard metrics were gathered in a systematic way and enabled the drawing of statistical conclusions on the advantages of each protocol. Based on this analysis, an empirical estimator was proposed that predicts how good the final model produced by flex-wARP is likely to be based on the experimental data and the quality of the molecular-replacement solution. To introduce the differences between the three flex-wARP protocols ( keeping the complete search model, converting it to atomic coordinates but ignoring atom identities or using the electron-density map calculated from the molecular-replacement solution), two examples are also discussed in detail, focusing on the evolution of the models during iterative rebuilding. This highlights the diversity of paths that the flex-wARP control system can employ to reach a nearly complete and accurate model while actually starting from the same initial information.
机译：自动迭代模型(重新)建筑,实现ARP /变形及其新的控制系统flex-wARP,尤为适合遵循由分子结构的解决方案更换。解决方案由BALBES自动解决软件提交三个标准协议在flex-wARP和结果相比之下,从PDB最终模型。指标都聚集在一个系统的方式启用的统计结论每个协议的优点。提出了分析,实证估计预测最后的模型产生了多好flex-wARP可能是基于实验数据的质量molecular-replacement解决方案。三个flex-wARP协议之间的区别(保持完整的搜索模型,转换但是忽视原子原子坐标身份或使用电子密度图计算从molecular-replacement解决方案),两个例子进行了讨论细节,专注于模型的进化在迭代重建。flex-wARP控制路径的多样性系统达到接近完成,可以使用准确的模型,而实际上从相同的初始信息。

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