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Re: [ccp4bb]: Re:
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>XIANG wrote:
> >
> > *** For details on how to be removed from this list visit the ***
> > *** CCP4 home page http://www.dl.ac.uk/CCP/CCP4/main.html ***
> >
> > Dear all:
> > When adding water to my structure , I found that a water molecule
> was just
> > on a two-fold axis.If I put a water there , CNS will complain water##
> and symm
> > water## are too close. What shall i do ?
> >
> > Many thanks in advance!
> >
> > Ye Xiang
>
>
> Cant answer for CNS, but for REFMAC you would need to set the occupancy
>to 0.5. That may well work for CNS too.
> Eleanor
XIANG:
Yes, in your PDB file you need to set the occupancy for this water to 0.5.
I would also fixed the position of this water molecule on the two-fold axis
before any positional refinements, if it is not done automatically by the
program (atoms at special positions should be automatically fixed in CNS).
See the "select fixed atoms" field in the input files. For individual
B-factor refinement (bindividual.inp) and occupancy refinement of your
waters (qinidividual.inp), do not fix this atom, but remember that your can
not have occupancy more than 0.5 for this water molecule.
Regards,
Igor
==========================================
Igor Mochalkin, PhD. igor@msi.com
Product Specialist, X-Ray Tel: (858) 799-5224
Molecular Simulations Inc. Fax: (858) 458-0136
9685 Scranton Road URL: http://www.msi.com
San Diego, CA 92121-3752
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