The use of local structural similarity of distant homologues for crystallographic model building from a molecular-replacement solution

Acta Crystallographica. Section D, Structural Biology
Grzegorz ChojnowskiVictor S Lamzin

Abstract

The performance of automated protein model building usually decreases with resolution, mainly owing to the lower information content of the experimental data. This calls for a more elaborate use of the available structural information about macromolecules. Here, a new method is presented that uses structural homologues to improve the quality of protein models automatically constructed using ARP/wARP. The method uses local structural similarity between deposited models and the model being built, and results in longer main-chain fragments that in turn can be more reliably docked to the protein sequence. The application of the homology-based model extension method to the example of a CFA synthase at 2.7 Å resolution resulted in a more complete model with almost all of the residues correctly built and docked to the sequence. The method was also evaluated on 1493 molecular-replacement solutions at a resolution of 4.0 Å and better that were submitted to the ARP/wARP web service for model building. A significant improvement in the completeness and sequence coverage of the built models has been observed.

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Citations

Mar 7, 2020·Acta Crystallographica. Section D, Structural Biology·Rafael Junqueira BorgesIsabel Usón
Mar 7, 2020·Acta Crystallographica. Section D, Structural Biology·Ana MedinaMassimo D Sammito
Sep 3, 2020·Acta Crystallographica. Section D, Structural Biology·Emad AlharbiKevin Cowtan
Feb 10, 2021·Acta Crystallographica. Section D, Structural Biology·Grzegorz ChojnowskiVictor S Lamzin

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Methods Mentioned

BETA
X-ray

Software Mentioned

CCP
REFMAC
MORDA
ARP
GNU Parallel
MrBUMP
MOLREP
BALBES
PHMMER
GESAMT

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