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Re: [ccp4bb]: Error in running arp_warp.sh
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Dear Huiying,
just some remarks about your warp.par and the relation to SHARP:
> set datafile = merge.mtz
> set fp = FP
> set sigfp = SIGFP
> set fbest = FPsha
> set phibest = PHIshasol
> set fom = FOMshasol
The fact that you are specifying a column with name 'PHIshasol' seems
to indicate that you are still using an old version of the
SHARP program (or to be more precise: the SOLOMON script). Please
upgrade to the latest version of SHARP/autoSHARP!
If you want to start from the best map you obtained after solvent
flattening via SOLOMON in SHARP you should use
set fbest = FBshasol
set phibest = PHIBshasol
set fom =
There is quite some difference in using these coefficients to
calculate the starting map versus doing a simple fom-weighted map.
I'm not sure where your FP/SIGFP come from: if these are NOT from the
SHARP output file eden.mtz (or eden-unique.mtz) you have to be careful
about potential problems with heavy atoms being present or absent in
the amplitudes - and therefore out of sync with the map coefficients.
On top of that you might want to include the experimental phases (in
form of the HL coefficients HLA ... HLD from eden.mtz) in your
refinement. We have good experience using these (un-dampened) in
ARP/wARP.
If all this sounds too complicated: the current version of
SHARP/autoSHARP has an interface to ARP/wARP 5.1 that will do the
whole thing automatically for you anyway ...
Hope that helps.
Clemens
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