Sharp: Difference between revisions

Sharp (edit)

267 bytes added , 30 April 2017

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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).
-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
      - or -
   % . /where/ever/sharp/setup.sh
   % 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.