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Improvement of molecular-replacement models with Sculptor.

Published version
Peer-reviewed

Type

Article

Change log

Authors

Bunkóczi, Gábor 
Read, Randy J 

Abstract

In molecular replacement, the quality of models can be improved by transferring information contained in sequence alignment to the template structure. A family of algorithms has been developed that make use of the sequence-similarity score calculated from residue-substitution scores smoothed over nearby residues to delete or downweight parts of the model that are unreliable. These algorithms have been implemented in the program Sculptor, together with well established methods that are in common use for model improvement. An analysis of the new algorithms has been performed by studying the effect of algorithm parameters on the quality of models. Benchmarking against existing techniques shows that models from Sculptor compare favourably, especially if the alignment is unreliable. Carrying out multiple trials using alternative models created from the same structure but using different algorithm parameters can significantly improve the success rate.

Description

Keywords

Algorithms, Models, Molecular, Software Design, Surface Properties

Journal Title

Acta Crystallogr D Biol Crystallogr

Conference Name

Journal ISSN

0907-4449
1399-0047

Volume Title

67

Publisher

International Union of Crystallography (IUCr)

Rights

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