[buster-discuss] Covalently bound ligands

Jonathan Grimes 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.

 Many thanks

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
Roosevelt Drive,
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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