[ccp4bb] Ligand fitting in COOT and SHELX refinement

- Protein crystallography

Main steps:

- Protein purification
- Crystallisation

Special:

- Programs for crystallography
- X-ray detectors

Basic tutorials:

   - Chemistry
   - Protein
   - Peptide
   - Amino Acids

Xtal community:

- CCP4BB

CCP4bb navigation

CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

Previous message:
Subject: Re: Fitting molecule B7G or B8G using COOT
From: Paul Emsley emsley {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2007-06-22

Next message:
Subject: Re: Ligand fitting in COOT and SHELX refinement
From: U Sam us_x {- at -} HOTMAIL {- dot -} COM
Date: 2007-06-22

Subject: Ligand fitting in COOT and SHELX refinement
From: U Sam us_x {- at -} HOTMAIL {- dot -} COM
Date: 2007-06-22

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

CCP4bb navigation

CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

Previous message:
Subject: Re: Fitting molecule B7G or B8G using COOT
From: Paul Emsley emsley {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2007-06-22

Next message:
Subject: Re: Ligand fitting in COOT and SHELX refinement
From: U Sam us_x {- at -} HOTMAIL {- dot -} COM
Date: 2007-06-22