Re: [ccp4bb]: REfmac message!

[Ethan Merritt <merritt@u.washington.edu>]

***  For details on how to be removed from this list visit the  ***
***          CCP4 home page http://www.ccp4.ac.uk         ***

On Wednesday 16 January 2002 07:58, rams@poori.biochem.uiowa.edu wrote:
> ***  For details on how to be removed from this list visit the  ***
> ***          CCP4 home page http://www.ccp4.ac.uk         ***
>
>
> Hello All,
>
> I am at the end of refinement of my structure.  Things went great.
> then now that my R-factors are 15.5 and Rfree is 17.0 (data to 1.1A
> resolution) refined with anisotropic b factors, I am suddenly getting
>
>  Problem in MAKE_U_POSITIVE -0.1387620
>
> How do I find out the offending atom(s) - or did something else go crazy.
> The geometry are all well behaved.  I have 8 Zn+2 in my structure and
> their equivalent isotropic B's are positive.....>
> Thanks.

Run the output PDB file through the PARVATI web server for analysis
of the anisotropic refinement, a list of problematic atoms, and 
mug shots of offending residues

	http://www.bmsc.washington.edu/parvati


(blatent plug :-)

-- 
Ethan A Merritt       merritt@u.washington.edu
Biomolecular Structure Center Box 357742
University of Washington, Seattle, WA 98195
phone: (206)543-1421
FAX:   (206)685-7002