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[ccp4bb]: aniso scal
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This question pertains to refmac and aniso scaling. How do you turn
off aniso scaling? I want to do to eliminate contributions from Ucryst (
Uoverall = Ucryst + Utls + Utorsion + Uatom); if I'm not mistaken shelx
doesn't do a Ucryst correction. I have been working a 1.1A refinement in
both refmac and shelx and when I do an ortep drawing of the molecule from
the two different programs, the shelx ADPs result in a more elliptical
shape when compared to the refmac refine model. I've altered the Bfac
parameters in refmac but I'm not seeing any significant changes to the
Has anybody looked at how the bfac params compare to simu values in
shelx? Also, in some of the refmac examples there is reference to allow
the geometry to be relaxed for hi res. struc. (i.e. weight matrix 40/50).
What types of geo. values are being reported for these relaxed weights?
Thank you in advance
Joseph S. Brunzelle, Ph.D.
Molecular Pharmacology and Biological Chemistry
Northwestern University Medical School
Ward Building, Room 8-264 Mail Code S215
303 E. Chicago Ave. Chicago, IL 60611-3008
Phone (312) 503-0813 FAX(312) 503-5349