PROTEIN DATA BANK--DATA EVALUATION STUDIES

本项目的目的是研究实验性的 误差和环境因素，如平均晶体包装 固态蛋白质的几何学 这项工作预计将 提供了一个全面的蛋白质分子的环境， 晶体 该项目，其中福尔斯属于资源技术 资源相关研究项目的改进类别，正在改进 蛋白质数据库（PDB）资源的质量和效用， 制定战略：a）检测，并在可能的情况下纠正， 沉积在PD B中的蛋白质结构中的可识别错误：B） 获得原子坐标的精度的有用估计;以及c）为了 对重要的分子内和分子间非共价相互作用进行分类 以及它们对分子几何形状的影响。 计算机 在这个数据评估研究项目下正在开发的代码是 被集成到PDB用来检查的程序中， 每个沉积的结构。 PDB是国际公认的 生物大分子结构的档案数据库，以及 规定此信息将被保存并提供给 科学公众 晶体结构的结果对于 发展对许多生物过程的基本了解， 分子水平。 PDB数据库在世界范围内受到破坏， 在广泛的研究，包括新的应用，如 蛋白质工程和合理药物设计。

The objective of this project is to study the effects of experimental errors and environmental factors such as crystal packing on the average geometrics of proteins in the solid state. This work is expected to provide a comprehensive view of the environment of protein molecules in crystals. The project, which falls in the Resource Technology Improvement category of Resource-Related Research Projects, is improving the quality and utility of the Protein Data Bank (PDB) resource, by developing strategies: a) To detect, and if possible correct, identifiable errors in protein structures deposited in the PDB: b) To obtain useful estimates of precision for atomic coordinates; and c) To classify significant intra- and intermolecular non-covalent interactions in these structures and their effects on molecular geometry. Computer codes being developed under this data evaluation research project are being integrated into the programs that are used by the PDB to check each deposited structure. The PDB is the internationally recognized archival database for structures of biological macromolecules, and provides that this information is preserved and made available to the scientific public. Results from crystal structures are essential to development of a basic understanding of many biological processes on a molecular level. The PDB database is disrupted worldwide, and is used in a broad spectrum of research, including novel applications such as protein engineering and rational drug design.