Including crystallographic symmetry in quantum-based refinement: Q|R#2
نویسندگان
چکیده
منابع مشابه
Use of non-crystallographic symmetry in protein structure refinement.
Several methods to assess the (dis)similarity of protein structures objectively are described, some of which, when applied to non-crystallographically related protein models, are able to discriminate between significant differences and 'random noise'. Some of these methods have been used to investigate a sample of several hundred protein structures which have been solved by means of X-ray cryst...
متن کاملFrameworks with crystallographic symmetry.
Periodic frameworks with crystallographic symmetry are investigated from the perspective of a general deformation theory of periodic bar-and-joint structures in Euclidean spaces of arbitrary dimension. It is shown that natural parametrizations provide affine section descriptions for families of frameworks with a specified graph and symmetry. A simple geometrical setting for displacive phase tra...
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 کاملCrystallographic Symmetry in Reciprocal Space.
8 Oliver, J., Harvey Lectures, Series XL, 1944-1945, p. 102. J. Mount Sinai Hosp. 15, 175, (1948). 9 Dock, W., New Eng. J. Med., 227, 633 (1942). 10 Randerath, E., Ergeb. d. Allg. Path. u. Path. Anat. des Menschen u. der Tiere, 32, 91 (1937). 11 Smetana, H., Am. J. Path., 18, 1029 (1942) and 23, 255 (1947). 12 Monke, J. V., and Yuile, C. L., J. Exp. Med., 72, 149 (1940). Yuile, C. L., and Clark...
متن کاملCrystallographic refinement by knowledge-based exploration of complex energy landscapes.
Although X-ray crystallography remains the most versatile method to determine the three-dimensional atomic structure of proteins and much progress has been made in model building and refinement techniques, it remains a challenge to elucidate accurately the structure of proteins in medium-resolution crystals. This is largely due to the difficulty of exploring an immense conformational space to i...
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: Acta Crystallographica Section D Structural Biology
سال: 2020
ISSN: 2059-7983
DOI: 10.1107/s2059798319015122