My following question relates to the fitting and refinemt of a ligand, n-octyl-beta-D-glucopyranoside.
Sam ---------------------------------------- > Date: Fri, 22 Jun 2007 06:27:45 +0000 > From: [EMAIL PROTECTED] > Subject: [ccp4bb] Ligand fitting in COOT and SHELX refinement > To: CCP4BB@JISCMAIL.AC.UK > > Hi > I would like to know following issue for a ligand. > A ligand of a long alkyl chain can have multiple conformation. > In coot in order to fit any protein residues into "difference Density", we > can select a specific "rotamer" conformation and refine. > For fitting ligand of above kind, how does it work out. > Taking the PDB with ligand when we go to refine in SHELX, how restraints like > (DFIX, DANG etc) are mentioned for such kind of ligand which can have > multiple conformation (particularly for the long alkyl chain) and during > refinement values can deviate a lot from a particular value taken from the > literature. > I appreciate suggestion and comments. > Many Thanks > Sam > _________________________________________________________________ > With Windows Live Hotmail, you can personalize your inbox with your favorite > color. > www.windowslive-hotmail.com/learnmore/personalize.html?locale=en-us&ocid=TXT_TAGLM_HMWL_reten_addcolor_0607 _________________________________________________________________ Hotmail to go? Get your Hotmail, news, sports and much more! Check out the New MSN Mobile! http://mobile.msn.com
