? The aim of this project is to develop a set of computational tools for neutron protein crystallography. At the start of the funding period we will focus on providing tools that can be immediately applied to address the computational bottleneck in neutron protein crystallography and to determine the neutron structures of a series of proteins, many with high biomedical importance that span a spectrum of size and complexity. The ultimate aim is to adapt these computational tools for incorporation into PHENIX (Python-based Hierarchical EnviroNment for Integrated Xtallography) for automated macromolecular crystallography as extensible C++ modules and databases. The software will use and contribute towards basic programming tools for X-ray crystallography in the Computational Crystallography Toolbox (cctbx). Our vision is to contribute to a computational workbench that structural biologists, with a range of crystallographic experience, can use alternatively for neutron or X-ray protein crystallography. The computational tools will integrate all tasks required for neutron intensity data scaling, merging, wavelength normalization, attenuation correction and handling, computation of phases, map generation and interpretation, model building and refinement into one system. Automatic decision making concepts will minimize human interventions and decrease the time needed to refine structures. Software will be generalizable to X-ray protein crystallography. The structure refinement tools will allow global refinement of protein structures against any combination of neutron, X-ray and energy minimization functions. Structural biologists will use the same system in an interoperable way for X-ray, neutron or joined X-ray and neutron analyses. ? ?
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