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

项目摘要/摘要 生物磁力资源银行(BMRB)是唯一的全球资源，提供免费访问的财富 从核磁共振(核磁共振)光谱学获得的生物分子信息。这些核磁共振 实验数据是许多蛋白质和核酸三维结构的基础，并为 对它们的动力学、化学性质和分子相互作用的重要见解。BMRB维护一个 开放式体系结构和定义灵活的数据模型，使快速响应成为可能 数据交换标准的变化和核磁共振技术的稳步进步(种类更多 存档数据和日益详细的关联元数据)。在BMRB存档的数据包括主要数据 集合和导出的结果，如与三个原子有关的化学位移、偶合和交叉驰豫。 维度结构、指定局部动态的参数、分配给特定位置的pKa值、H- 汇率，以及构象异质性和分子相互作用的证据。BMRB 将这些核磁共振数据集成到统一的、全球的、大分子结构数据库中，该数据库对 广泛的科学界。来自BMRB的不断增长的数据量和多样性正在催化 变革性的科学应用，如直接确定蛋白质的结构和动力学 来自化学位移。BMRB及其合作者开发改进的软件工具，以集成 在分子结构和构象的背景下检索、分析和显示核磁共振数据。作为一名 BMRB是世界蛋白质数据库(WWPDB)的成员，与另外三个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)。公司开发的ADIT-核磁共振沉积系统 BMRB与RCSB合作，负责获取95%以上的新内容 过去一年的档案。BMRB与软件工具开发商合作提取信息 从核磁共振光谱数据和验证这一信息。申请的资金将使BMRB(1)能够 验证、重新格式化、归档和分发以电子方式提交的新数据，(2)保持高效的 与生物分子核磁共振数据的用户和创建者对话，(3)保持和加强BMRB在 WWPDB，(4)与专门处理相关信息的数据库合作，以便将有用的链接 创建，以及(5)与利用生物分子的新软件和算法的开发者互动 核磁共振数据。

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.