refinement against anisotropic data

Phoebe Rice phoebe at vger.niddk.nih.gov
Wed Sep 6 10:33:16 EST 1995


  I'm trying to refine a protein-DNA complex against some grossly
anisotropic data, and I have several questions for the crystallographic
world-at-large:

1) I would really like to put an overall anisotropic B-factor on the
ATOM side of the equation, but the only software I have found that will
do this is an old version of PROLSQ.  Does anybody out there know of a
better way?  I have tried correcting Fobs in XPLOR, with and without
sigma-based weighting schemes, but my R-factor is hanging up much
higher than it should.  

2) After anisotropic scaling of Fo to Fc in XPLOR, there are still
systematic differences between the two.  Short of local scaling Fo to
Fc, (EEK!) has anybody found a better solution?

3) The version of PROLSQ lying around our lab includes only a protein
dictionary.  Does anyone have a nice DNA dictionary?  How much of a
pain will it be to add the DNA?  


                                Thanks!
                                Phoebe Rice
                                Phoebe at vger.niddk.nih.gov




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