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Automatic rebuilding and optimization of crystallographic structures in the Protein Data Bank

机译:蛋白质数据库中的晶体结构自动重建和优化

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摘要

>Motivation: Macromolecular crystal structures in the Protein Data Bank (PDB) are a key source of structural insight into biological processes. These structures, some >30 years old, were constructed with methods of their era. With PDB_REDO, we aim to automatically optimize these structures to better fit their corresponding experimental data, passing the benefits of new methods in crystallography on to a wide base of non-crystallographer structure users.>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.>Availability and Implementation: The PDB_REDO database and links to all software are available at .>Contact: ; >Supplementary Information: are available at Bioinformatics online.
机译:>动机:蛋白质数据库(PDB)中的大分子晶体结构是对生物过程进行结构洞察的重要来源。这些结构大约有30多年的历史,是按其时代的方法建造的。借助PDB_REDO,我们旨在自动优化这些结构,以更好地适应其相应的实验数据,从而将晶体学新方法的优势传递给广大的非晶体学结构用户。>结果: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的算法,并将这些以及进一步的增强功能纳入PDB_REDO程序中。根据标准验证方法的判断,将更新的PDB_REDO应用于PDB中最旧的模型,也应用于某些最新模型,可以纠正现有的建模错误并将这些模型提高到更高的质量。>可用性和实现: PDB_REDO数据库和所有软件的链接可在。>联系人:; >补充信息:可在线访问生物信息学。

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