The BMRB as an evolving resource for biomolecular structure-function research

项目总结/摘要 BioMagResBank（BMRB）是唯一的全球资源，提供免费访问的财富， 来自核磁共振（NMR）光谱的生物分子信息。这些NMR 实验数据是许多蛋白质和核酸的三维结构的基础， 对它们的动力学、化学性质和分子相互作用的重要见解。BMRB保持 开放式体系结构和定义灵活的数据模型，使其能够快速响应 数据交换标准的变化以及NMR技术的稳步发展（ 存档数据和越来越详细的相关元数据）。在BMRB存档的数据包括主要数据 集和衍生的结果，如化学位移，耦合，和交叉弛豫与三个- 三维结构，指定局部动力学的参数，分配给特定位点的pKa值，H- 交换率，以及构象异质性和分子相互作用的证据。BMRB 将这些NMR数据整合到统一的、全球性的、通用的大分子结构数据库中， 广泛的科学界。BMRB提供的数据量和多样性不断增长， 变革性的科学应用，如直接测定蛋白质结构和动力学 化学位移。BMRB及其合作者开发了改进的软件工具， 在分子结构和构象的背景下检索、分析和显示NMR数据。作为 作为世界蛋白质数据库（wwPDB）的成员，BMRB与其他三个wwPDB有着密切的联系 合作伙伴：结构生物信息学研究合作实验室（RCSB），欧洲蛋白质数据库 （PDBe）和日本蛋白质数据库（PDBj）。ADIT-NMR沉积系统由 BMRB与RCSB合作，负责获取95%以上的新内容。 去年的档案馆。BMRB与软件工具开发人员合作， 从NMR光谱数据和验证该信息。所要求的资金将使BMRB（1）能够 验证、重新格式化、存档和分发以电子方式提交的新数据，（2）保持生产效率 与生物分子NMR数据的用户和创建者对话，（3）保持和加强BMRB在以下方面的作用： wwPDB，（4）与专门从事相关信息的数据库合作， 创建，和（5）与新的软件和算法，利用生物分子的开发人员互动 NMR数据。

PROJECT SUMMARY/ABSTRACT The BioMagResBank (BMRB) is the unique worldwide resource that provides free access to the wealth of information on biomolecules derived from nuclear magnetic resonance (NMR) spectroscopy. These NMR experimental data underlie the three-dimensional structures of many proteins and nucleic acids and provide important insights into their dynamics, chemical properties, and molecular interactions. BMRB maintains an open architecture and a defined and flexible data model that makes it possible to respond rapidly to changes in standards for data exchange and to the steady advances in NMR technology (greater variety of archived data and increasingly detailed associated metadata). Data archived at BMRB include primary data sets and derived results, such as chemical shifts, couplings, and cross relaxations associated with three- dimensional structures, parameters that specify local dynamics, pKa values assigned to specific sites, H- exchange rates, and evidence for conformational heterogeneity and molecular interactions. BMRB integrates these NMR data into a unified, global, macromolecular structure database of general utility to the broad scientific community. The growing volume and diversity of data available from BMRB are catalyzing transformative scientific applications, such as the determination of protein structure and dynamics directly from chemical shifts. BMRB and its collaborators develop improved software tools for integrating the retrieval, analysis, and display of NMR data in the context of molecular structure and conformation. As a member of the World Wide Protein Data Bank (wwPDB), BMRB has close ties with the three other wwPDB partners: the Research Collaboratory for Structural Bioinformatics (RCSB), the Protein Data Bank in Europe (PDBe), and the Protein Data Bank of Japan (PDBj). The ADIT-NMR deposition system developed by BMRB in collaboration with the RCSB is responsible for acquiring over 95% of the new content brought into the archive in the past year. BMRB collaborates with developers of software tools for extracting information from NMR spectral data and for validating this information. The funds requested will enable BMRB (1) to verify, reformat, archive, and distribute new data submitted electronically, (2) to maintain a productive dialogue with users and creators of biomolecular NMR data, (3) to maintain and strengthen BMRB's role in the wwPDB, (4) to collaborate with databanks specializing in related information so that useful links are created, and (5) to interact with developers of new software and algorithms that make use of biomolecular NMR data.