I guess you mean you have one ha per monomer?
To use CCP4 tools - you can use mapmask to mask out a sphere of density
around your heavy atom.
Give the atom a "radius" of 10A of something big to get a decent lump,
and make sure it looks sensible..
(Use your best phases here of course)
Then use that density as your search model for MOLREP - you can see how
to do that from the GUI I think..
(Make sure the matrices DO transform your ha in mol 1 to the ha sites in
the other molecules!
Then input the matrices you get into DM with the averaging option -
that will refine the rotation matrices, and usually improves the maps
greatly.
Eleanor
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
