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

Morten Groftehauge mortengroftehauge.work at gmail.com
Tue May 29 05:39:28 PDT 2012

My version is 1.7.3-928. I'll try downloading the nightly and see if it
goes away. Don't know why I didn't think of that first.


On 29 May 2012 12:23, Pavel Afonine <pafonine at lbl.gov> wrote:

> 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.
> Pavel
> 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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Morten K Grøftehauge, PhD
Pohl Group
Durham University
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