[phenixbb] Spermine molecule on a crystallographic two-fold axis

Marjolein Thunnissen marjolein.thunnissen at mbfys.lu.se
Thu Mar 26 10:49:30 PDT 2009

I have been trying to find in the documentation if there is a way to do this
but I have the following problem: In a recent structure we are currently
refining we identified a spermine molecule sitting right on a
crystallographic two-fold axis. Spermine has internal two-fold symmetry and
it is part of extensive crystal contacts. I just wonder how to refine this
with Phenix. In Refmac it is easy, I put the occupancies to 0.5 and the
program ignores the clashes of the symmetry related molecule, but that
doesn't seem to be the way that Phenix works. Can anyone give me advise on


| Marjolein Thunnissen                             Phone +46-(0)46-22 24584|
| Associate Professor                              Fax   +46-(0)46-22 24692|
| Dept of Molecular Biophysics, Lund University    http://www.mbfys.lu.se  |
| PO-Box 124 S-221 00 Lund, Sweden                                         |
|                                                                          |
|Scientific Coordinator I911 (Max-lab): MAD and fixed-wavelength stations
|                      |         for macromolecular crystallography

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