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I believe that what you want is a feature included in the areaimol (CCP4) capabilities. On ccp4i go in the "Structure Analysis" tab and select "Calculate Accessible Surface Areas". To take into account the crystal packing just select the "Generate symmetry-related atoms to include intermolecular contacts". Then it will ask you to fill in the space group. I think this must work. Hope it helps, Mario Sanches Quoting [EMAIL PROTECTED]: > Hi all: > Recently, a question was asked on the BB about calculating solvent > accessibilities (SA) in CCP4. Similarly, I am interested in retrieving SA > values for protein atoms in a pdb file, however I want to take into > consideration the crystal packing environment (in other words, how the > symmetry-related molecules effect the solvent probe accessibility to the > "origin" molecule). I've got absolute SA values from NACCESS but can't figure > out how to address the packing issue with this or with SURFACE and/or CONTACT > in CCP4. Is there a way to do this in CCP4/CCP4i or is this a ccp4mg > capability? Other programs available that can address this? > Thanks in advance for any suggestions and have a happy Thanksgiving everyone! > > Brad Bennett > -- > Brad C Bennett > Graduate Research Assistant > Department of Biochemistry, Cellular and Molecular Biology (BCMB) > University of Tennessee-Knoxville > 865-974-3047 > [EMAIL PROTECTED]
