See message to Greg :-) CAD them first, run MR with one and then just refine using different labels, inspect your difference density maps and enjoy your success rate of 6% :-) You can certainly write a tiny script which would use different labels and do a quick phenix.refine or Rafmac. I would skip the water picking as you can't skip the part where you actually look at the density maps. So I'd rather do a few cycles of refinement and visually inspect using Coot find unmodelled blobs and go from there. For 30 data sets that shouldn't take much more than a day and at the end you know which ones look promising and focus on those first.
Jürgen On Aug 26, 2011, at 4:43 PM, Jacob Keller wrote: Dear Crystallographers, I have ~30 data sets from ligand soaks of my protein of known structure (all approximately the same cell. Can anyone suggest a high throughput method which would do molecular replacement, refine, then output new blobs, perhaps as a water pdb file? I am sure they do this or better in pharma every day... Jacob Keller ******************************************* Jacob Pearson Keller Northwestern University Medical Scientist Training Program cel: 773.608.9185 email: j-kell...@northwestern.edu<mailto:j-kell...@northwestern.edu> ******************************************* ...................... Jürgen Bosch Johns Hopkins University Bloomberg School of Public Health Department of Biochemistry & Molecular Biology Johns Hopkins Malaria Research Institute 615 North Wolfe Street, W8708 Baltimore, MD 21205 Office: +1-410-614-4742 Lab: +1-410-614-4894 Fax: +1-410-955-2926 http://web.mac.com/bosch_lab/
