[phenixbb] Custom ligand - confirming the correct scattering definition

George Phillips phillips at biochem.wisc.edu
Mon Feb 15 17:45:51 PST 2010


Yes, tabulated  Fe+2 and Fe+3 would be good for us (as it would most folks who work with heme proteins).  There are a lot of metallobiochemists who would want other elements similarly described. : ) CNS did this well, but we would rather migrate to PHENIX for the obvious reason of more modern and powerful algorithms and improved validation, etc.

Thanks for the location of these parameters, which can be juggled in the short term!


George N. Phillips, Jr., Ph.D.
Professor of Biochemistry and of
     Computer Sciences
University of Wisconsin-Madison
433 Babcock Dr. Madison, Wi 53706
Phone/FAX (608) 263-6142

On Feb 15, 2010, at 6:15 PM, Ralf W. Grosse-Kunstleve wrote:

>> Where are the scattering factors stored (it1992's for example)?
> $PHENIX/cctbx/eltbx/xray_scattering/
> Would the tabulated Fe+2 coefficients work for you?
> I don't have time right now to make the changes to correctly use the
> charge column from the PDB file, but if you remind me after March 12
> I may be able to squeeze it in.
> Ralf
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