Dear all,
funny, I just gave a talk partly abuot this at the IUCr computing
school in Kyoto today. Weird coincidences ..
Anyway, to explain things a bit more (although previous posts already
did most of it):
- FP/SIGFP are the 'native' amplitude and sigma
- HLA/HLB/HLC/HLD is the phase probability from SHARP as
Hendrickson-Lattmann coefficients: these are in sync with FP/SIGFP
- you can calculate an initial map in two ways:
FB/PHIB = map including (average) heavy atom contribution
Fcent/PHIcent = map of light atoms only
This is all that's needed for running DM (I don't know RESOLVE, but I
guess it is similar in the input it wants):
LABIN FP=FP SIGFP=SIGFP -
HLA=HLA HLB=HLB HLC=HLC HLD=HLD -
FDM=FDM PHIDM=PHIDM
The important points are
a) use FP/SIGFP as amplitude and sigma (even if these don't really
correspond to measured data)
b) use HLA-D for phase combination (usually you should use the
experimental phases _before_ density modification whenever you do
phase combination, if you get HLs after density modifcation these
will often be very biased)
c) use FB/PHIB or Fcent/PHIcent to calculate starting map: this is
only for the initial map, not for phase combination later during
density modification.
If you want to start from the SOLOMON result (eden_flat_XY.Zpc.mtz)
the columns are named
FPsha/SIGFPsha
HLA/HLB/HLC/HLD
FBshasol/PHIBshasol or Fcentshasol/PHIcentshasol
For density modification at normal resolution (i.e. better than about
4A or so), in my experience SOLOMON gives excellent maps ... but
doesn't handle NCS in a useable way.
For a more theoretical background check our 2003 paper (Acta D)
regarding this.
Hope that helps ...
Cheers
Clemens
On Thu, Aug 21, 2008 at 03:03:34PM -0400, [EMAIL PROTECTED] wrote:
> Yes, I did that recently and it worked although I found SOLOMON maps to be
> (subjectively) better. You should probably use the 'centroid' phases from
> the eden.mtz (SHARP gurus might want to correct me :))
> Artem
>
> > Hi
> >
> > Sorry for a mixed up question about two great software.
> >
> > Has anybody tried to use Resolve after sharp / autosharp? i.e.,
> > escaping the Solomon step other than handedness determination and
> > doing the density modification (& maybe NCS / building) directly with
> > the sharp output? If so, I would appreciate any input.. I am confused
> > with the eden file..
> >
> > Cheers, Partha
> >
> >
> >
> >
> >
> > --
> > MRC National Institute for Medical Research
> > Division of Molecular Structure
> > The Ridgeway, NW7 1AA, UK
> > Email: [EMAIL PROTECTED]
> > Phone: + 44 208 816 2515
> >
--
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