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
