The principal objective of this proposal is the development of robust and facile software for the determination of protein (and other macromolecular) structures from NMR data. The general aims that this software will embody include: I. Seamless integration with NMR data processing and analysis software, including the ability to use data from a variety of sources. II. A comprehensive collection of structure determination protocols. III. Powerful analysis tools for assessing the quality of the derived structures, including distributions and consistency with experimental data. IV. Report generation facilities, including tables and figures, suitable for record keeping, and presentations. V. A simple, easy to use graphical user interface. In Phase I a commercial software program (NMRgraf) was developed as a first step toward these goals.
The specific aims proposed in Phase I were all successfully accomplished, and in addition, significant opportunities for both improving the original approach and new capabilities were identified. Using the software that was developed during Phase I, we propose to extend the original effort and to implement additional new methodologies.
