[phenixbb] Dealing with malformed ligand geometries in phenix.refine
nwmoriarty at lbl.gov
Fri Aug 26 08:49:18 PDT 2011
Can you give me more details and perhaps send me, directly, the inputs
NB. Any files sent to me will be held in strictest confidence.
On Fri, Aug 26, 2011 at 8:03 AM, Francis E Reyes
<Francis.Reyes at colorado.edu> wrote:
> Hi all
> I've got 3.0A data and I'm ending up with distorted ligand geometry in phenix.refine. The model is complete and fitting the ligand is the final step (refined with individual_sites and individual_sites_real_space as suggested by an earlier posting). I've tried with a wxc_scale of 0.001 and it still looks wonky (tetrahedral C's not being so, etc).
> My cif is coming from phenix's internal db.
> Any suggestions?
> Francis E. Reyes M.Sc.
> 215 UCB
> University of Colorado at Boulder
> phenixbb mailing list
> phenixbb at phenix-online.org
Nigel W. Moriarty
Building 64R0246B, Physical Biosciences Division
Lawrence Berkeley National Laboratory
Berkeley, CA 94720-8235
Phone : 510-486-5709 Email : NWMoriarty at LBL.gov
Fax : 510-486-5909 Web : CCI.LBL.gov
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