[buster-discuss] Covalently bound ligands
jonathan at strubi.ox.ac.uk
Fri Oct 25 10:55:43 CEST 2013
Could I get some "best practice" advice on refining a
structure where we have a GMP covalently bound
to a Lysine. I would also like do some tests to refine
occupancy of the GMP and 2 different conformations of the GMP ??
1. Does one define a "new" residue type ?
2. Should I use Grade to generate restraints ?
3. Would QM work ?
We have data to 2.8Ang.
Dr. Jonathan M. Grimes,
NDM Senior Reseach Fellow
University Research Lecturer
DIAMOND Research Fellow
Division of Structural Biology
Wellcome Trust Centre for Human Genetics
University of Oxford
Oxford OX3 7BN, UK
Email: Jonathan at strubi.ox.ac.uk, Web: www.strubi.ox.ac.uk
Jonathan.Grimes at diamond.ac.uk
Tel: (+44) - 1865 - 287561, FAX: (+44) - 1865 - 287547
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