RE: [ccp4bb]: water picking

[bds <bds@uic.edu>]

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I agree somewhat with Lawrence.  I routinely use water_peak.input in CNS, 
since it screens the neighboring atoms, and updates the molecular structure 
file.  Then I can reset the occupancy to zero for a water position that I 
don't like, generate maps, etc. before regenerating the molecular structure 
file.  I always look through the water positions that it's chosen to see if 
it's a disordered sidegroup.

I also like to look at the top set of peaks in the difference map.  Typically 
it will help me identify disordered regions of the structure.

Bernie Santarsiero

Bernard D. Santarsiero	
Senior X-Ray Research Specialist
Center for Pharmaceutical Biotechnology
Department of Medicinal Chemistry and Pharmacognosy
University of Illinois at Chicago
3070 MBRB  MC 870
900 South Ashland Avenue
Chicago, IL 60607
Telephone:  (312) 413-9304 lab
            (312) 996-5388 office
FAX:        (312) 413-9303