Re: [ccp4bb] list/library of most commonly co-crystallized ligands/solvents and/or their electron density shapes

2013-05-21 Thread Das, Debanu
Hi Jeremy, Given the large number of different kinds of ligands that are observed (either from crystallization, purification conditions or endogenous), I think it will be really difficult to assign just by visual and manual comparison with a standard set, especially for inexperienced

Re: [ccp4bb] list/library of most commonly co-crystallized ligands/solvents and/or their electron density shapes

2013-05-21 Thread Jeffrey, Philip D.
Top 20 HETNAM entries based on 58,469 PDB entries at better than 2.5 Angstrom resolution (arbitrary cut): Number of entries in histogram: 14864 Total number of instances : 195481 0 14502 0.0742 GOL(glycerol) 1 10952 0.0560 SO4 2 8064 0.0413 ZN 3 7628 0.0390 MG 4 6930

Re: [ccp4bb] list/library of most commonly co-crystallized ligands/solvents and/or their electron density shapes

2013-05-21 Thread Katherine Sippel
I'm not sure that a library of ligand electron density would be an entirely good thing. I guess something small like an acetate or DMSO would be relatively consistent but larger things like PEGS or even glycerols are going to be dependent on the nature of the binding site. A good example would be