[buster-discuss] Water - alternates and occupancy

[Antony Oliver]

Dear all,

I am currently finishing off refining a structure - and I have one little problem that I'd quite like to solve.
I'm fairly new to Buster, so if this has already been covered elsewhere, I would appreciate a pointer!

An Arginine residue is in two alternate conformations.  In conformer A, it is liganded to a phosphate group.  In the second, B, it is not - however, a water molecule now sits at the previous "A" position of the side chain.

My question is, can I tackle this scenario with Buster / Gelly, and how?


Many thanks for any advice.

Tony.


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Dr Antony W Oliver
Senior Research Fellow
CR-UK DNA Repair Enzymes Group
Genome Damage and Stability Centre
Science Park Road
University of Sussex
Falmer, Brighton, BN1 9RQ

email: antony.oliver at sussex.ac.uk
tel (office): +44 (0)1273 678349
tel (lab): +44 (0)1273 677512