Quite useful ref:
1. Danley D (2006) Crystallization to obtain protein-ligand complexes for structure-aided drug design. Acta Crystallogr. D62(Pt 6), 569-575. http://scripts.iucr.org/cgi-bin/paper?S0907444906012601 BR From: CCP4 bulletin board [mailto:[email protected]] On Behalf Of Jürgen Bosch Sent: Saturday, May 15, 2010 6:42 AM To: [email protected] Subject: Re: [ccp4bb] co-crystallization VS crystal soaking Hi Rain, try both is my advice. In some cases we (www.sgpp.org) were unsuccessful in soaking but successful in co-crystallization. I assume your question is directed towards ligands. If you are in the comfortable situation of having your own structure at hand, check out a) crystal lattice contacts - would they hamper soaking by restricting access to your site ? b) do you want to exchange an existing ligand/co-factor in your protein, then it's probably more likely to occur in solution c) how's your ligand behaving under your crystallization condition, if it crashes out try to form a complex in solution and then co-crystallize. Another tip, use your apo-form crystals to streak seed crystallization attempts with new ligands. When you co-crystallize play with the molarity ratio of your ligand. Jürgen Bosch et al. Using fragment cocktail crystallography to assist inhibitor design of Trypanosoma brucei nucleoside 2-deoxyribosyltransferase. J Med Chem (2006) vol. 49 (20) pp. 5939-46 @Eric, can you comment on this: Ojo et al. Toxoplasma gondii calcium-dependent protein kinase 1 is a target for selective kinase inhibitors. Nat Struct Mol Biol (2010) vol. 17 (5) pp. 602-7 On May 15, 2010, at 7:47 AM, rainfieldcn wrote: Hi, friends: Is there any published paper describing the case study of the difference between co-crystallization and crystal soaking? I mean has anybody observed different structures by these two methods? Thank you! Rain Fieldcn 2010-05-15 - Jürgen Bosch Johns Hopkins Bloomberg School of Public Health Department of Biochemistry & Molecular Biology Johns Hopkins Malaria Research Institute 615 North Wolfe Street, W8708 Baltimore, MD 21205 Phone: +1-410-614-4742 Lab: +1-410-614-4894 Fax: +1-410-955-3655 http://web.mac.com/bosch_lab/ <http://web.me.com/bosch_lab/>
