You can use SHELXPRO to generate ligand restraints, reading in the ligand from the CSD or as a SHELX file (which if necessary can be generated from a PDB file using SHELXPRO). You may have to add some extra restraints by hand (e.g. FLAT, CHIV).
George Prof. George M. Sheldrick FRS Dept. Structural Chemistry, University of Goettingen, Tammannstr. 4, D37077 Goettingen, Germany Tel. +49-551-39-3021 or -3068 Fax. +49-551-39-2582 On Fri, 22 Jun 2007, U Sam wrote: > 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
