[phenixbb] TLS makes my r-factors shoot through the roof

Pavel Afonine pafonine at lbl.gov
Tue May 29 04:23:21 PDT 2012

Hi Morten,

I'm sorry about the problem.

Are you using the latest Phenix? There was a bug in phenix.refine that I 
fixed a while ago, and the bug behavior was very similar to what I see 
happening in your case.

Could you please try the latest version and see if the problem goes 
away? Please let me know.


On 5/29/12 3:56 AM, Morten Groftehauge wrote:
> Hi Phenixbb,
> 3.2A data, 110 Wilson B, I41, twinned. Imperfect inverted repeat dsDNA 
> with 4 protein monomers, NCS not used in refinement.
> If I don't include TLS I get a nice stable R-factor while RMS goes down.
> If I include TLS (whether as one group per chain or as chosen by 
> Phenix) this happens:
> Density disappears around some of the DNA bases as an obvious 
> difference. If I run Refmac with TLS it just never finishes.
> While I could just refine without TLS this does make me worried that 
> there is something wrong with my model or my data (besides being 
> terrible).
> Cheers,
> Morten

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