[phenixbb] Partially occupied side chains in special position
Nicholas Keep
n.keep at mail.cryst.bbk.ac.uk
Tue Sep 4 08:02:43 PDT 2012
I have an ARG which has nice density for its guanadinium group on a 2
fold. This is the same conformer from the two copies. The occupancy of
this chain is set to 0.5 and a second conformer that does not cross the
two fold is provided.
There is clearly a repulsion term in phenix refines that moves the
quanadinium away from the two fold. Do the atoms of the guanadinum
group need to have an occupancy of 0.25? Can I specify no repulsion
between these symmetry elements?
Best wishes
Nick
--
Prof Nicholas H. Keep
Executive Dean of School of Science
Professor of Biomolecular Science
Crystallography, Institute for Structural and Molecular Biology,
Department of Biological Sciences
Birkbeck, University of London,
Malet Street,
Bloomsbury
LONDON
WC1E 7HX
email n.keep at mail.cryst.bbk.ac.uk
Telephone 020-7631-6852 (Room G54a Office)
020-7631-6800 (Department Office)
Fax 020-7631-6803
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