MolProbity Validation & Corrections: for Crystallography, PDB & Biomedicine

描述(申请人提供)：“MolProbity验证和校正：用于结晶学、PDB和生物医学”摘要：我们的MolProbity网站和相关资源的标准和服务已被专业结晶学社区接受为改进和验证结构准确性的最新技术。大分子晶体结构代表着极其可靠的科学信息，但它们仍然经常包含局部错误，这些错误会影响它们在理解酶反应或分子机器或药物设计等应用中的关键作用。这一复杂和频繁使用的网络服务需要不断提高效率和良好做法，以保持对现在依赖它的快速增长的用户群的透明、方便和可靠的使用。以不同的方式提出的MolProbity输出将很快被世界各地的PDB用于由WWPDB验证工作组推荐的新标准中。需要进一步的自动化，以包括全原子接触的误差校正，在结构-溶液过程中更快地应用它们，并整合到更多的标准软件系统中--特别是为了帮助确保越来越多的实验室的可靠性和生产率，这些实验室偶尔进行晶体结构以支持其主要的生物和生物医学工作。目前关于如何在较低分辨率下提高准确性和大型蛋白质/核酸复合体的研究应该成为MolProbity的一部分，同时在非常高分辨率下更好地处理多构象，重新检查潜在参数，以及为核磁共振、预测和模拟用途量身定做的额外特征。更广泛地实施MolProbity修正将通过提高结构的整体准确性来帮助结构的所有最终用户，而Easy MolProbity验证则帮助最终用户评估与其工作直接相关的本地区域结构细节的可靠性。这项提议的一个目标实质上是通过将MolProbity风格的校正构建到结构解决方案和数据库存储的未来管道中，从而使我们自己破产。) 与公共健康相关：MolProbity是一个用于结构验证和更正的Web服务。这种方法的使用已经提高了生物和医学上重要的大分子结构的准确性，这在全球PDB数据库的统计数据中可以看到。我们寻求增加MolProbity的易用性、有效性和范围，并将其标准整合到结构确定的标准程序中，以造福于结构生物学家、数据库和生物医学最终用户。)

DESCRIPTION (provided by applicant): "MolProbity Validation and Corrections: for Crystallography, PDB, and Biomedicine" Summary: The criteria and services of our MolProbity web site and related resources have become accepted by the professional crystallography community as state-of-the-art for improving and validating structural accuracy. Macromolecular crystal structures represent extremely reliable scientific information, but they can still often contain local errors that hurt interpretation in their crucial role in applications such as understanding enzymatic reactions or molecular machines, or drug design. This complex and heavily used web service needs continued upgrading of efficiency and good practice, to maintain transparently easy and reliable use for the rapidly growing user base that now depends upon it. Differently presented MolProbity output will soon be required for worldwide PDB use in the new standards recommended by the wwPDB Validation Task Forces. Further automation is needed for error corrections incorporating all-atom contacts, application of them sooner in the structure-solution process, and integration into more of the standard software systems -- especially to help ensure reliability and productivity for the growing number of laboratories who do occasional crystal structures in support of their primary biological and biomedical work. Current research on ways of improving accuracy at lower resolutions and for large protein/nucleic acid complexes should become part of MolProbity, along with better treatment of multiple conformations at very high resolution, re-examination of underlying parameters, and additional features tailored for NMR, prediction, and simulation uses. Wider implementation of MolProbity corrections will aid all end-users of structures by improving their overall accuracy, while easy MolProbity validation helps end-users evaluate the reliability of structural details in local regions of direct relevance to their work. A goal of this proposal is essentially to put ourselves out of business by building MolProbity-style corrections into the future pipelines of structure solution and database deposition. ) PUBLIC HEALTH RELEVANCE: MolProbity is a web service for structure validation and correction. Use of this methodology is already improving accuracy of biologically and medically important macromolecular structures, as seen in statistics across the worldwide PDB database. We seek to increase MolProbity's ease, effectiveness and scope and to integrate its criteria into the standard procedures of structure determination, for the benefit of structural biologists, databases, and biomedical end-users. )