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X-ray crystallography

Table of Contents

Importing data files

from a Rigaku D*Trek or CrystalClear program

In CCP4i, run dtrek2mtz to import the file into an .mtz format. You may cutoff the data resolution and ensure 5% free R flag at this point as well. From there, run Pointless to reassign the laue group. The file is now suitable for Phaser molecular replacement, refinement in Refmac, and analysis in Coot. You'll have trouble in Scala due to the lack of phi assignment, and in Parrot with the absence of Phi and FOM. Fix?

Notes
  1. The Linux computers in the research lab run CCP4 suite programs best from the CCP4i interface (>ccp4i on the command line) and the computers in Hu 112 must use the GUI to navigate to applications and click on the CCP4 icon to run the suite.