[phenixbb] TLS refinement

HUA YUAN hua.yuan at yale.edu
Sun Oct 5 14:18:16 PDT 2008

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,

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