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I use 11 for counting all atoms, and 20 for counting all non-hydrogen atoms. I wonder if it's a conversion problem between feet and meters? :) Bernie Santarsiero On Fri, December 15, 2006 5:25 am, Harry Powell wrote: > *** For details on how to be removed from this list visit the *** > *** CCP4 home page http://www.ccp4.ac.uk *** > > > Hi > > In my days as a small-molecule crystallographer we counted the > non-hydrogen atoms and multiplied by 18 for organic molecules. This has > the advantage over Eleanor's method in that you don't have to count the > hydrogens (which can be a real bore...). > >> I was told many years ago a rough rule of thumb is - count the number of >> atoms, including hydrogens and multiply that by 10 - average atomic >> volume in a molecule.. >> >> Eleanor >> >> Brad Bennett wrote: >> >> > Hi all: >> > Is there an online tool or Windows downloadable software program that >> > will allow me to calculate the volume of bound ligands directly from a >> > PDB file? I really just need the angstroms^3 values and that's it >> > (I've got this from VOIDOO before but am having problems with this >> > program at present). I have to do this for several ligands bound to >> > several different proteins whose structures have been solved, thus, I >> > need more of a quick-n-dirty, straightforward program if possible. >> > >> > Thanks! >> > Brad >> > -- >> > Brad C Bennett >> > Postdoctoral Research Assistant >> > Department of Biochemistry, >> > Cellular and Molecular Biology >> > (BCMB) >> > University of Tennessee-Knoxville >> > 865-974-3045 >> > [EMAIL PROTECTED] >> > >> >> > > Harry > -- > Dr Harry Powell, MRC Laboratory of Molecular Biology, MRC Centre, Hills > Road, Cambridge, CB2 2QH > >
