On Thu, 2007-02-08 at 19:22 -0500, Page, Rebecca wrote:
> CCP4ers:
> I am trying to use coot (and refmac) to model and refine a structure
> with b-octylglucoside.
> The .cif library file in my ccp4 data directory for b-octylglucoside
> (BOG.cif) does not contain restraints. How can the restraints be
> generated?
It is straightforward using refmac in ccp4i. Just include the
coordinates for BOG in your model and refmac will generate the
restraints for you (and create an external cif file as it does it).
In Coot: File -> Get Monomer -> BOG which runs libcheck to generate the
coordinates, then File -> Import CIF Dictionary -> libcheck.lib to read
the restraints. Now you can refine/regularize your BOG as you would
anything else.
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