Sharp

Hints for using SHARP

Data preparation:

• 'unmerged and unscaled' is for SCALEPACK files ( no merge original index)
• 'merged and unscaled' for data arising from several separate conversions to MTZ files
• 'merged and scaled' if there is a single MTZ with scaled datasets

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).

Since CCP4 6.1 there is 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.