Automatic rebuilding and optimization of crystallographic structures in the Protein Data Bank
Automatic rebuilding and optimization of crystallographic structures in the Protein Data Bank
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DOI：
10.1093/bioinformatics/btr590
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发表时间：
2011-12-15
期刊：
影响因子：
5.8
通讯作者：
Perrakis, Anastassis
中科院分区：
文献类型：
--
作者：
Joosten, Robbie P.;Joosten, Krista;Perrakis, Anastassis
结果：我们开发了新的算法，允许在晶体电子密度图中自动重建和重塑主链肽键和侧链，并将这些和进一步的增强功能纳入 PDB_REDO 程序中。将更新的 PDB_REDO 应用于 PDB 中最旧的模型以及一些最新的模型，可以纠正现有的建模错误，并使这些模型达到更高的质量（通过标准验证方法判断）。
Results: We developed new algorithms to allow automatic rebuilding and remodeling of main chain peptide bonds and side chains in crystallographic electron density maps, and incorporated these and further enhancements in the PDB_REDO procedure. Applying the updated PDB_REDO to the oldest, but also to some of the newest models in the PDB, corrects existing modeling errors and brings these models to a higher quality, as judged by standard validation methods.