Macromolecular crystallographic estructure refinement
نویسندگان
چکیده
منابع مشابه
Bayesian weighting for macromolecular crystallographic refinement.
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...
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...
متن کاملAccurate macromolecular crystallographic refinement: incorporation of the linear scaling, semiempirical quantum-mechanics program DivCon into the PHENIX refinement package.
Macromolecular crystallographic refinement relies on sometimes dubious stereochemical restraints and rudimentary energy functionals to ensure the correct geometry of the model of the macromolecule and any covalently bound ligand(s). The ligand stereochemical restraint file (CIF) requires a priori understanding of the ligand geometry within the active site, and creation of the CIF is often an er...
متن کاملCrystallographic refinement of ligand complexes
Model building and refinement of complexes between biomacromolecules and small molecules requires sensible starting coordinates as well as the specification of restraint sets for all but the most common non-macromolecular entities. Here, it is described why this is necessary, how it can be accomplished and what pitfalls need to be avoided in order to produce chemically plausible models of the l...
متن کاملThe Macromolecular Crystallographic Information File (mmCIF)
Introduction The Protein Data Bank (PDB) format provides a standard representation for macromolecular structure data derived from X-ray diffraction and NMR studies. This representation has served the community well since its inception in the 1970's (Bernstein et al. 1) and a large amount of software that uses this representation has been written. However, it is widely recognized that the curren...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Arbor
سال: 2015
ISSN: 1988-303X,0210-1963
DOI: 10.3989/arbor.2015.772n2005