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PAIREF: paired refinement also for Phenix users.

Martin MalýKay DiederichsJan DohnalekPetr Kolenko
Published in: Acta crystallographica. Section F, Structural biology communications (2021)
In macromolecular crystallography, paired refinement is generally accepted to be the optimal approach for the determination of the high-resolution cutoff. The software tool PAIREF provides automation of the protocol and associated analysis. Support for phenix.refine as a refinement engine has recently been implemented in the program. This feature is presented here using previously published data for thermolysin. The results demonstrate the importance of the complete cross-validation procedure to obtain a thorough and unbiased insight into the quality of high-resolution data.
Keyphrases
  • high resolution
  • electronic health record
  • quality improvement
  • big data
  • data analysis
  • mass spectrometry
  • tandem mass spectrometry
  • systematic review
  • liquid chromatography