Affordable Access

deepdyve-link
Publisher Website

Local and global analysis of macromolecular atomic displacement parameters.

Authors
  • Masmaliyeva, Rafiga C1
  • Babai, Kave H2
  • Murshudov, Garib N3
  • 1 Institute of Molecular Biology and Biotechnologies ANAS, Baku, Azerbaijan. , (Azerbaijan)
  • 2 R.I.S.K. Scientific Production Company, Baku, Azerbaijan. , (Azerbaijan)
  • 3 Structural Studies, MRC Laboratory of Molecular Biology, Francis Crick Avenue, Cambridge CB2 0QH, United Kingdom. , (United Kingdom)
Type
Published Article
Journal
Acta crystallographica. Section D, Structural biology
Publication Date
Oct 01, 2020
Volume
76
Issue
Pt 10
Pages
926–937
Identifiers
DOI: 10.1107/S2059798320011043
PMID: 33021494
Source
Medline
Keywords
Language
English
License
Unknown

Abstract

This paper describes the global and local analysis of atomic displacement parameters (ADPs) of macromolecules in X-ray crystallography. The distribution of ADPs is shown to follow the shifted inverse-gamma distribution or a mixture of these distributions. The mixture parameters are estimated using the expectation-maximization algorithm. In addition, a method for the resolution- and individual ADP-dependent local analysis of neighbouring atoms has been designed. This method facilitates the detection of mismodelled atoms, heavy-metal atoms and disordered and/or incorrectly modelled ligands. Both global and local analyses can be used to detect errors in atomic models, thus helping in the (re)building, refinement and validation of macromolecular structures. This method can also serve as an additional validation tool during PDB deposition. open access.

Report this publication

Statistics

Seen <100 times