Hi Partha,
you could add "artificial" sites close to the Se sites in regions of
density which look similar to you, you will need at least three sites
then let resolve figure out the NCS operators. You can also scratch your
head and look at the selfrotation function of your dataset.
You might also try out using only the peak dataset (peak & inflection)
and see if the other wavelength actually harm your electrondensity,
furthermore you could use Sharp to optimize your phases first.
Juergen
Partha Chakrabarti wrote:
Hi,
Apologies for a non CCP4 question in strict sense. I am trying to work
out the NCS operators for a three wavelength
Se-MAD data which has only one site. The map is hardly interpretable.
I came across the USF Rave package and what I am aiming is
creak a mask around the heavy atom site (found by SHELX or Solve)
using mama or so, (ideally from resolve.mtz but not necessarily),
translate it to the other heavy atom site(s),
give a 6d search with NCS6d and
perhaps refine the best CC a bit with imp.
If it works, I could try use the NCS operator in DM or Resolve etc.
I was wondering if someone has a C-shell scripts for dealing with such
situation already. Of course if there are other programs for such a
task within CCP4, could give it a try.
Best Regards,
Partha
--
Jürgen Bosch
University of Washington
Dept. of Biochemistry, K-426
1705 NE Pacific Street
Seattle, WA 98195
Box 357742
Phone: +1-206-616-4510
FAX: +1-206-685-7002
Web: http://faculty.washington.edu/jbosch
