[ccp4bb]: crystal packing effects on solvent accessibility calculations

[saint_genevieve]

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

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Brad C Bennett
Graduate Research Assistant
Department of Biochemistry, Cellular and Molecular Biology (BCMB)
University of Tennessee-Knoxville
865-974-3047
[EMAIL PROTECTED]