Crystallographic model validation: from diagnosis to healing.
Crystallographic model validation: from diagnosis to healing.
复制标题
晶体学模型验证：从诊断到治愈。
DOI：
10.1016/j.sbi.2013.06.004
复制
发表时间：
2013
影响因子：
6.8
通讯作者：
Richardson,DavidC
中科院分区：
文献类型：
--
作者：
Richardson,JaneS;Prisant,MichaelG;Richardson,DavidC
亮点随机评估：区分错误和有效异常。PDB的新验证。更新的基础设施：参考数据、参数和方法。诊断更多结构组件。蛋白质侧链和RNA骨架的自动校正。模型验证已从被动的最终把关步骤演变为持续的诊断和修复过程，使准确性得以显著提高。最近一个活跃的开发阶段受到以下因素的推动：全球蛋白质数据库要求数据存储和建立验证工作组委员会，高质量参考数据的强劲增长，新的速度和计算容易，以及对大分子机器和结构集合的兴趣上升。进展包括自动校正方法，为裁判和PDB网站提供的简明和用户友好的验证报告，将错误校正扩展到RNA，错误诊断扩展到配体、碳水化合物和膜蛋白，以及针对低分辨率和多构象的更好方法的良好开端。
HighlightsRobust evaluation: distinguishing errors from valid anomalies.New validation at the PDB.Updated infrastructure: reference data, parameters, and methods.Diagnostics for more structure components.Automated correction for protein sidechains and RNA backbone.Model validation has evolved from a passive final gatekeeping step to an ongoing diagnosis and healing process that enables significant improvement of accuracy. A recent phase of active development was spurred by the worldwide Protein Data Bank requiring data deposition and establishing Validation Task Force committees, by strong growth in high-quality reference data, by new speed and ease of computations, and by an upswing of interest in large molecular machines and structural ensembles. Progress includes automated correction methods, concise and user-friendly validation reports for referees and on the PDB websites, extension of error correction to RNA and error diagnosis to ligands, carbohydrates, and membrane proteins, and a good start on better methods for low resolution and for multiple conformations.