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Automated identification of elemental ions in macromolecular crystal structures.

Published version
Peer-reviewed

Type

Article

Change log

Authors

Echols, Nathaniel 
Morshed, Nader 
Afonine, Pavel V 
McCoy, Airlie J 
Miller, Mitchell D 

Abstract

Many macromolecular model-building and refinement programs can automatically place solvent atoms in electron density at moderate-to-high resolution. This process frequently builds water molecules in place of elemental ions, the identification of which must be performed manually. The solvent-picking algorithms in phenix.refine have been extended to build common ions based on an analysis of the chemical environment as well as physical properties such as occupancy, B factor and anomalous scattering. The method is most effective for heavier elements such as calcium and zinc, for which a majority of sites can be placed with few false positives in a diverse test set of structures. At atomic resolution, it is observed that it can also be possible to identify tightly bound sodium and magnesium ions. A number of challenges that contribute to the difficulty of completely automating the process of structure completion are discussed.

Description

Keywords

PHENIX, ions, refinement, Automation, Laboratory, Crystallography, X-Ray, Ions, Models, Molecular, Protein Structure, Tertiary, Thermolysin, Thrombin

Journal Title

Acta Crystallogr D Biol Crystallogr

Conference Name

Journal ISSN

0907-4449
1399-0047

Volume Title

70

Publisher

International Union of Crystallography (IUCr)

Rights

All rights reserved
Sponsorship
Wellcome Trust (100140/Z/12/Z)
Wellcome Trust (082961/Z/07/Z)
National Institute of General Medical Sciences (P01GM063210)