Re: [ccp4bb]: TLS refinement

[Martyn Winn <M.D.Winn@dl.ac.uk>]

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> I run refmac5 (5 cycles TLS refinement, 5 cycles restrained ML
> refinement), and I see no error messages during the initial TLS refinement
> (with B values fixed at 50 A^2).  Refmac spits out perfectly fine .pdb,
> ...tls and .lib files.  However, during TLS refinement, refmac always picks
> the center of mass for each TLS group as 0,0,0 and assigns TLS values of 0
> for all paramters.  The refined .tls file for the six groups is as
> follows:

If the centre of masses come out as 0,0,0 then that certainly
means the program thinks there are no atoms in your TLS group.
Which in turn means there is something wrong with the group
definitions.

The line should read:

RANGE 'A  60.' 'A 360.' ALL

Residue number must be I4, and ALL should be upper case.

If you use the 'Create/Edit TLS File' task in the Refinement module
of the GUI, then it will do this for you.

Cheers
Martyn

> TLS mol 1
> RANGE 'A 60.' 'A 360. 'all
> RANGE 'B 20.' 'B 360. 'all
> ORIGIN 0.000 0.000 0.000
> T     0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
> L     0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
> S     0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
> 
> TLS mol2
> RANGE 'C 60.' 'C 360. 'all
> RANGE 'D 20.' 'D 360. 'all
> ORIGIN 0.000 0.000 0.000
> T     0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
> L     0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
> S     0.0000 0.0000 0.0000 0.0000 0.00000.0000 0.0000 0.0000
> 
> etc., etc.,
> 
> 
> What am I doing wrong?  Its probably something very simple, and related to
> the fact that the PDB file comes straight out of CNS.  Any suggestions
> would be appreciated.
> 
> 
> Scott Reid
> Dept. of Biochem
> Duke University Medical Center
> tsr@duke.edu
> 
> 

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*                  Dr. Martyn Winn                                       *
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