Macromolecular Crystallography
Published February 26, 2020 | Version 2
Dataset Open

Paired refinement under control of PAIREF - examples

Creators

  • 1. Czech Technical University in Prague, Faculty of Nuclear Sciences and Physical Engineering
  • 2. University of Konstanz
  • 3. Institute of Biotechnology of the Czech Academy of Sciences

Description

This archive contains example runs of PAIREF - a tool for macromolecular crystallographers performing the paired refinement protocol.

Program website:  https://pairef.fjfi.cvut.cz/

Results of six data sets presented in the paper "Paired refinement under control of PAIREF" by M. Maly, K. Diederichs, J. Dohnalek, P. Kolenko (2020) are included.

  • simulated data for lysozyme from Gallus gallus (SIM)
  • measured data for thermolysin from Bacillus thermoproteolyticus (TL)
  • measured data for cysteine-bound complex of cysteine dioxygenase from Rattus norvegicus (CDO)
  • measured data for endothiapepsin from Cryphonectria parasitica in complex with fragment B53 (EP)
  • measured data for interferon gamma from Paralichthys olivaceus (POLI)
  • measured data for bilirubin oxidase from Myrothecium verrucaria (BO)

Notes

2nd version - CCwork and CCfree values were calculated using SFTOOLS.

Files

PAIREF_examples.zip

Files (2.1 GB)

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Additional details

References

  • Martin Malý et al. (2020) IUCrJ. Paired refinement under the control of PAIREF.