[phenixbb] Refinement of a complex with a symmetric inhibitor lying on the axis of symmetry

Ina Lindemann lindema2 at staff.uni-marburg.de
Tue Nov 30 23:48:44 PST 2010


I try to refine a crystal structure of a protein - inhibitor complex. The
protein is a homodimer and the two molecules have a crystallographic
symmetry. The space group is P6122. The symmetric inhibitor binds
symmetrically to the protein so that I refine the half of it. The core  
of the inhibitor is a five-membered ring with a nitrogen lying  
directly on the axis of symmetry. I achieved to refine this by setting  
the occupancy to 1.0.
And now, here is my problem:
Two C atoms of this ring system are bound across the symmetry axis -  
how could I include this in the refinement? Is there any possibility  
to generate restraints to the other part of the inhibitor (of the  
symmetry equivalent)??

Thanks for your help in advance,


Ina Lindemann
Philipps-Universität Marburg
Pharmazeutische Chemie
AG Klebe
Marbacher Weg 6
35032 Marburg
Tel.: 06421/2825908

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