Premium
OMITMAP : An electron density map suitable for the examination of errors in a macromolecular model
Author(s) -
Bhat T. N.,
Cohen G. H.
Publication year - 1984
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889884011456
Subject(s) - electron density , electron , position (finance) , atom (system on chip) , macromolecule , molecular physics , chemistry , computational physics , atomic physics , physics , statistical physics , quantum mechanics , computer science , biochemistry , finance , economics , embedded system
A single‐stage computer procedure to calculate an electron density map suitable to detect errors in a tentative macromolecular model has been developed. In this procedure, an atom of the tentative model does not contribute to the phases used to calculate electron density values at or near its current position, that is within the region containing it and a neighborhood surrounding that region. In this way, the phases used to calculate electron density values within a region are not biased by the model atoms contained within that region or its neighborhood. The number of atoms which are omitted for a given region is maintained at a small fraction of the total structure so that the phases used to calculate electron density values may still be a good approximation to the phases of the complete structure. The procedure was used to improve the model of the Fab portion of the mouse galactan‐binding immunoglobulin J539 (Ig A 2, κ), which contains 431 residues.