[phenixbb] Bond/Angle restraints for multiple copies of ligands/cofactors

Eckhard Hofmann eckhard.hofmann at bph.ruhr-uni-bochum.de
Tue Sep 11 07:44:45 PDT 2012

Hi all,
if the xray data reach real atomic resolution (say <1A), one can nicely 
refine cofactors w/o restraints.
In intermediate cases, the existence of multiple copies allows to use 
the "SAME" option in SHELX refinement to restrain identical molecules to 
each other, somewhat like NCS, but on bonds and angles.

Is there a possibility to do something similar with PHENIX? I have 
structures with up to 16 or more copies in the ASU (and several copies 
per chain), and 1.1A resolution. This would give me a very stable way to 
access unbiased information about stereochemistry. (Using NCS is of 
course not an powerful idea, as the torsion angles might vary between 
the different copies).

Thanks for feedback,

Eckhard Hofmann <eckhard.hofmann at bph.ruhr-uni-bochum.de>
Ruhr-Uni Bochum
AG Proteinkristallographie, LS Biophysik, ND04/316
44780 Bochum
Tel: +49-(0)234/32-24463, Sekr. -24461, FAX: -14762

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