Macromolecular high-resolution data evaluated by invariom refinement
نویسندگان
چکیده
منابع مشابه
High-resolution Structure Refinement
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...
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Three X-ray data sets of the same D,L-serine crystal were measured at temperatures of 298, 100 and 20 K. These data were then evaluated using invarioms and the Hansen & Coppens aspherical-atom model. Multipole populations for invarioms, which are pseudoatoms that remain approximately invariant in an intermolecular transfer, were theoretically predicted using different density functional theorem...
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A study of the accurate electron-density distribution in molecular crystals at subatomic resolution (better than approximately 1.0 A) requires more detailed models than those based on independent spherical atoms. A tool that is conventionally used in small-molecule crystallography is the multipolar model. Even at upper resolution limits of 0.8-1.0 A, the number of experimental data is insuffici...
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متن کاملIntroduction to macromolecular refinement.
The process of refinement is such a large problem in function minimization that even the computers of today cannot perform the calculations to properly fit X-ray diffraction data. Each of the refinement packages currently under development reduces the difficulty of this problem by utilizing a unique combination of targets, assumptions, and optimization methods. This chapter summarizes the basic...
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ژورنال
عنوان ژورنال: Acta Crystallographica Section A Foundations of Crystallography
سال: 2011
ISSN: 0108-7673
DOI: 10.1107/s010876731108487x