Sharp: Difference between revisions

267 bytes added ,  30 April 2017
m (SHARP moved to Sharp: allow it to be found under both names)
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MAD: for the different datasets corresponding to different wavelengths, use identifiers 'peak', 'infl', 'hrem' and/or 'lrem' instead of 'w1' 'w2' and so on. This has the advantage that in autoSHARP, for running SHELXC, the wavelengths can be inferred from the identifiers (instead of from f' and f" which sometimes fails).
MAD: for the different datasets corresponding to different wavelengths, use identifiers 'peak', 'infl', 'hrem' and/or 'lrem' instead of 'w1' 'w2' and so on. This has the advantage that in autoSHARP, for running SHELXC, the wavelengths can be inferred from the identifiers (instead of from f' and f" which sometimes fails).


CCP4 6:
Since CCP4 6.1 there is a autoSHARP GUI in ccp4i - you just need to  
* read http://www.globalphasing.com/pipermail/sharp-discuss/2006-March/001729.html
* read http://www.globalphasing.com/sharp/patches/sharp2.2.x-sushi3.4.x/issues.html
 
CCP4 6.1 has a autoSHARP GUI in ccp4i - you just need to  
  % source /where/ever/sharp/setup.csh
  % source /where/ever/sharp/setup.csh
     - or -
     - or -
  % . /where/ever/sharp/setup.sh
  % . /where/ever/sharp/setup.sh
  % ccp4i
  % ccp4i
== Hints for using autoSHARP on the commandline ==
For a hexamer in the ASU use
  run_autoSHARP.sh \
    -seq my.seq \
    -spgr myspgr \
    -pdb my.pdb \
    -ha "Zn" \
    -nsit 2 \
    -wvl 1.26515 -mtz mysad.mtz
The order of keyword/parameter pairs matters! Use "-nsit 2" if my.seq refers to a monomer with 2 Zn - or "-nsit 12" if it has 6 monomer sequences. Give 6 monomer sequences if you ''know'' it is a hexamer.
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