Continued funding of BioMagResBank (BMRB) will provide the scientific community with easy access to the wealth of data on biological macromolecules derived from solution-state NMR spectroscopy. In collaboration with the Protein Data Bank (PDB, Brookhaven), BMRB plans to become, within one year's time, the exclusive deposition site for structural NMR data on proteins and nucleic acids. BMRB will model its approach to archiving NMR data on that being developed for data from single-crystal diffraction investigations of proteins at PDB and of nucleic acids at Nucleic Acid Data Bank (NDB, Rutgers). The collaboration combines the expertise at the University of Wisconsin in biomolecular NMR and database management systems with the expertise at PDB in network technology and software development for data deposition, validation, and retrieval. A goal of the collaboration with PDB and NDB is to provide global access to a unified macromolecular structure database. The NMR component of this unified database, maintained at BMRB and mirrored elsewhere, will provide access to a wide range of data derived from macromolecular NMR investigations. It will be possible to display and analyze structural NMR data with existing tools, but it is envisioned that the availability of new kinds of data derived from NMR investigations (e.g., parameters specifying local dynamics, local structural heterogeneity, pKa values, H-exchange protection factors, on- and off-rates for ligand binding, etc.) will catalyze the development of new software tools for integrating the retrieval, analysis, and display of such data, often in conjunction with three-dimensional displays of the molecular structure. Access to the ever- expanding database of structure-related NMR parameters is expected to fuel the development of new algorithms for interpreting these parameters in terms of molecular structure and functional properties. The requested budget is needed to enable BMRB to: (1) validate and archive new data submitted electronically, (2) enter key data already published in the literature, (3) maintain a productive dialogue with the users and creators of biomolecular NMR data through advisory and user committees, (4) collaborate with data banks specializing in X-ray crystallographic data and with software developers. The goal is to present users with a unified, global, macromolecular structure database that interfaces with tools, such as Network Entrez, that make the information readily available in meaningful ways.
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