[phenixbb] Alternative Conformation, Restraints
moritz.machelett at bph.rub.de
Mon Oct 14 04:58:24 PDT 2013
I am in the final rounds of refining my protein at high resolution and
currently trying to model an alternative conformation of a Chl
/a/-phytol chain. I inserted a second phytol chain with coot - worked
out well so far (alternate chain identifiers A and B for both phytol
chains). After using phenix.refine, however, the occupancy of the second
phytol chain was refined to 0. When splitting the whole Chl molecule the
occupancy refines to sensible values (0.34 and 0.66). We would prefer to
only model the phytol chain in alternate conformation as the macrocycle
superpose perfectly. Any suggestions regarding the occupancy problem?
Another issue concerns restraints. We tried to turn of specific
nonbonded restraints and found a phenixbb message from 2007:
Are there any news/updates on this matter?
Any help appreciated!
Moritz M. Machelett
Ruhr University Bochum
Protein Crystallography, Department of Biophysics, ND04/396
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