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MIR Tutorial Bath - CCP4 usage appendix

CCP4 usage summary

In Out
Reflections HKLIN HKLOUT .mtz
Density map MAPIN MAPOUT .map
Coordinates XYZIN XYZOUT .brk
Plot vectors * PLOT .plo

* Plot file only read by PLTDEV program; uses different mechanism.

Example script to run SFALL & FFT on hexagonal pepsin data

<============== UNIX =============> <=============== VMS ===============>
setup_ccp4 # site specific $ setup_ccp4 ! site specific
set verbose $ set verify=proc
# $
sfall HKLIN hexpep XYZIN hexpep \ $ sfall HKLIN hexpep XYZIN hexpep -
HKLOUT hexpep_fcalc <<EOD HKLOUT hexpep_fcalc
[ Control data for SFALL goes here. ]
if ($status) exit # error exit!
# $
fft HKLIN hexpep_fcalc \ $ fft HKLIN hexpep_fcalc -
MAPOUT hexpep_2FoFc <<EOD MAPOUT hexpep_2FoFc
[ Control data for FFT goes here. ]

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