[phenixbb] TLS refinement
Pavel Afonine
pafonine at lbl.gov
Sun Oct 5 14:38:20 PDT 2008
Hi Hua,
once you used TLS refinement option, please make sure you use it in all
subsequent runs. In the case where your R increased to 36% did you use
TLS refinement option? If you didn't then it explains the increase in
R-factors.
Please let me know if you have any questions.
Pavel.
On 10/5/2008 2:18 PM, HUA YUAN wrote:
> Dear Phenix community members,
>
> I have a molecular replacement solution refined agains a twinned 2.7
> angstrom data to Rfree as 33%, with TLS and twin-law and others as
> default. The map looks good and shows extra map for my flavin
> ligand. Then I manually rebuild the model, fixing some obvious
> off-map residues and put a flavin molecule into the model. After
> this, I used the *def file from previous run to do another round of
> refinement. This time the Rfree increased to 36%. I realized that it
> has something to do with the TLS, isotropic and aniostropic B factor.
> However, I don't know exactly what's the reason and what to do at this
> stage. Any comments or suggestions? Should I do TLS refinement at
> the last step?
>
> Thanks and Best Wishes for all,
>
> Hua
> ------------------------------------------------------------------------
>
> _______________________________________________
> phenixbb mailing list
> phenixbb at phenix-online.org
> http://www.phenix-online.org/mailman/listinfo/phenixbb
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://phenix-online.org/pipermail/phenixbb/attachments/20081005/e92541b1/attachment-0003.htm>
More information about the phenixbb
mailing list