Literature DB >> 31793905

Comparison of automated crystallographic model-building pipelines.

Emad Alharbi1, Paul S Bond2, Radu Calinescu1, Kevin Cowtan2.   

Abstract

A comparison of four protein model-building pipelines (ARP/wARP, Buccaneer, PHENIX AutoBuild and SHELXE) was performed using data sets from 202 experimentally phased cases, both with the data as observed and truncated to simulate lower resolutions. All pipelines were run using default parameters. Additionally, an ARP/wARP run was completed using models from Buccaneer. All pipelines achieved nearly complete protein structures and low Rwork/Rfree at resolutions between 1.2 and 1.9 Å, with PHENIX AutoBuild and ARP/wARP producing slightly lower R factors. At lower resolutions, Buccaneer leads to significantly more complete models.

Entities:  

Keywords:  model building; software; structure solution

Mesh:

Substances:

Year:  2019        PMID: 31793905     DOI: 10.1107/S2059798319014918

Source DB:  PubMed          Journal:  Acta Crystallogr D Struct Biol        ISSN: 2059-7983            Impact factor:   7.652


  5 in total

1.  Pairwise running of automated crystallographic model-building pipelines.

Authors:  Emad Alharbi; Radu Calinescu; Kevin Cowtan
Journal:  Acta Crystallogr D Struct Biol       Date:  2020-08-19       Impact factor: 7.652

2.  Predicting the performance of automated crystallographic model-building pipelines.

Authors:  Emad Alharbi; Paul Bond; Radu Calinescu; Kevin Cowtan
Journal:  Acta Crystallogr D Struct Biol       Date:  2021-11-29       Impact factor: 7.652

3.  ModelCraft: an advanced automated model-building pipeline using Buccaneer.

Authors:  Paul S Bond; Kevin D Cowtan
Journal:  Acta Crystallogr D Struct Biol       Date:  2022-08-25       Impact factor: 5.699

4.  Predicting protein model correctness in Coot using machine learning.

Authors:  Paul S Bond; Keith S Wilson; Kevin D Cowtan
Journal:  Acta Crystallogr D Struct Biol       Date:  2020-07-27       Impact factor: 7.652

5.  Structural barriers to scientific progress.

Authors:  K Cowtan
Journal:  Acta Crystallogr D Struct Biol       Date:  2020-09-22       Impact factor: 7.652

  5 in total

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