Introduction to macromolecular refinement
نویسندگان
چکیده
منابع مشابه
Introduction 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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A simple weighting scheme for atomic refinement is discussed. The approach, called 'Bayesian weighting', is designed to be robust with respect to the bias that arises from the incomplete nature of the atomic model, which in macromolecular crystallography is typically quite serious. Bayesian weights are based on the mean-squared residual errors over shells of resolution, with centric and acentri...
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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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ژورنال
عنوان ژورنال: Acta Crystallographica Section D Biological Crystallography
سال: 2004
ISSN: 0907-4449
DOI: 10.1107/s090744490402356x