High-resolution Structure Refinement
نویسنده
چکیده
The ‘small-molecule’ program SHELXL is finding increased application in refinement of macromolecules against high resolution data. SHELXL is slow (compared with other macromolecular programs) but very general. Even with data to atomic resolution, restraints are still required for anisotropic refinement and handling disorder. Full-matrix refinement is useful in the initial rigid group refinement and can be used to estimate standard deviations for the final refined structure. NCS, anti-bumping and chirality restraints enable SHELXL to be employed at more moderate resolution too. The solvent model and factors affecting convergence are also
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تاریخ انتشار 1998