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PAIREF: paired refinement also for Phenix users.

Martin Malý1, Kay Diederichs2, Jan Dohnálek3

  • 1Faculty of Nuclear Sciences and Physical Engineering, Czech Technical University in Prague, Břehová 7, 115 19 Prague 1, Czech Republic.

Acta Crystallographica. Section F, Structural Biology Communications
|July 1, 2021
PubMed
Summary
This summary is machine-generated.

Paired refinement is the best method for determining the high-resolution cutoff in macromolecular crystallography. The PAIREF software automates this process, enhancing data quality analysis.

Keywords:
PAIREFPhenixX-ray diffractionhigh-resolution limitmacromolecular crystallographypaired refinement

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Area of Science:

  • Macromolecular crystallography
  • Structural biology
  • Biophysics

Background:

  • Paired refinement is a widely accepted method for determining the high-resolution cutoff in macromolecular crystallography.
  • Accurate high-resolution cutoff determination is crucial for reliable structural models.
  • Existing protocols can be time-consuming and require specialized expertise.

Purpose of the Study:

  • To present the PAIREF software tool for automating paired refinement.
  • To introduce the integration of phenix.refine as a refinement engine within PAIREF.
  • To demonstrate the utility of PAIREF using previously published crystallographic data.

Main Methods:

  • Implementation of phenix.refine support in the PAIREF software.
  • Application of PAIREF with phenix.refine to analyze thermolysin crystallographic data.
  • Utilization of a complete cross-validation procedure for data assessment.

Main Results:

  • Successful automation of the paired refinement protocol using PAIREF.
  • Demonstration of PAIREF's capability to integrate with phenix.refine.
  • Validation of the importance of comprehensive cross-validation for assessing high-resolution data quality.

Conclusions:

  • PAIREF offers an automated and efficient solution for paired refinement in macromolecular crystallography.
  • The integration with phenix.refine enhances the software's capabilities.
  • Thorough cross-validation is essential for obtaining unbiased insights into crystallographic data quality.