Pairwise running of automated crystallographic model-building pipelines.
Pairwise running of automated crystallographic model-building pipelines.
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自动晶体学模型构建管道的成对运行。
DOI：
10.1107/s2059798320010542
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发表时间：
2020
期刊：
影响因子：
--
通讯作者：
Alharbi E
中科院分区：
文献类型：
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作者：
Alharbi E
在过去的二十年里，研究人员一直在独立地致力于自动化蛋白质模型的建立，并为此开发了四个广泛使用的软件流水线：ARP/WARP、Buccaneer、Phenix AutoBuild和SHELXE。在这里，通过以成对组合的方式运行这些管道来改善已构建的蛋白质结构的有用性被检验。结果表明，集成这些管道可以显著提高结构的完备性和自由度。特别是，与单独运行Phenix AutoBuild相比，在海盗之后运行Phenix AutoBuild分别在原始分辨率和模拟较低分辨率下检查的数据集的结构完整性分别提高了29%和75%。相比之下，对于这些数据集的7%和3%，仅Phenix AutoBuild一家就产生了比两条管道加在一起更好的结构完整性。
For the last two decades, researchers have worked independently to automate protein model building, and four widely used software pipelines have been developed for this purpose: ARP/wARP, Buccaneer, Phenix AutoBuild and SHELXE. Here, the usefulness of combining these pipelines to improve the built protein structures by running them in pairwise combinations is examined. The results show that integrating these pipelines can lead to significant improvements in structure completeness and Rfree. In particular, running Phenix AutoBuild after Buccaneer improved structure completeness for 29% and 75% of the data sets that were examined at the original resolution and at a simulated lower resolution, respectively, compared with running Phenix AutoBuild on its own. In contrast, Phenix AutoBuild alone produced better structure completeness than the two pipelines combined for only 7% and 3% of these data sets.