[buster-discuss] Problem in Buster 2.10 - ANISOU record

[Thomas Womack]

On 4 Nov 2011, at 16:25, Jose Artur Brito wrote:

> Dear All,
> I'm using Buster 2.10 to refine a structure and I have a question:
> 
> - in my input PDB there is no ANISOU record;
> 
> - I'm running the command: refine -p mypdb.pdb -m mymtz.mtz -autoncs 
> -sim_swap_equiv_plus -M MissingAtoms nmiss=1200 -M TLSbasic -L -d 31102011
> 
> - Buster's output refine.pdb comes with a ANISOU record for all atoms in 
> the pdb

TLS is precisely a way of providing an ANISOU record for every atom in the file based on refining a small set of parameters - it's modelling the motion of chains as rigid bodies, and then computing what the motion of each atom in the chain would be, and producing an ANISOU record describing the ellipsoid produced by that motion.

Tom
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