Use case "Integration of a single sub wedge using MOSFLM, produce input files for BEST"

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Summary

This use case describes integration of a single sub wedge and preparation of BEST input files using MOSFLM.

Importance Very important
Priority High priority
Use Frequency Frequently used
Direct Actors Kernel / User
Pre-requirements Kernel running

Input

Required

  • Symmetry (i.e. the name of the space group)
  • MOSFLM .mat file:
    • A-matrix
    • U-matrix
    • Cell
  • Mosaicity
  • Beam position
  • Image type
  • Path to image directory
  • Template (containing any eventual run number)
  • Start image number
  • End image number
  • Oscillation start
  • Oscillation angle (width)

Optional

Output

Required

The content of the three files generated for running BEST:

  • bestfile.par
  • bestfile.dat
  • bestfile.hkl

Optional

Main Success Scenario

The plugin generates a script for running MOSFLM :

#!/bin/bash
. /usr/local/xtal/ccp4-6.0.2/include/ccp4.setup-bash
ipmosflm-7.0.1-20aug07  DNA pluginName_dnaTables.xml > pluginName.log 2> pluginName.err << EOF-EDPluginExecProcessScript
SYMMETRY P222
MATRIX pluginName_newmat.mat
MOSAIC 0.75
WAVELENGTH 0.934
DISTANCE 198.4
BEAM 102.47937 104.885345
DETECTOR adsc
DIRECTORY /home/svensson/WorkSpace/edna/prototype/tests/data/images
TEMPLATE ref-testscale_1_###.img
HKLOUT pluginName_process_1_1.mtz
PROCESS 1 TO 1 START 0.000000 ANGLE 1.000000
BEST ON
GO
BEST OFF
EOF-EDPluginExecProcessScript
mv bestfile.par pluginName_bestfile.par
mv bestfile.hkl pluginName_bestfile.hkl
mv bestfile.dat pluginName_bestfile.dat
[ -f "SUMMARY" ] && mv SUMMARY pluginName_SUMMARY.txt

Variations

Notes and Questions