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Hi Hua,<br>
<br>
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.<br>
<br>
Please let me know if you have any questions.<br>
Pavel.<br>
<br>
<br>
On 10/5/2008 2:18 PM, HUA YUAN wrote:
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cite="mid:962b6cf0810051418i1de9b743i75ffd007b9472397@mail.gmail.com"
type="cite">
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<div>Dear Phenix community members,</div>
<div> </div>
<div>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?</div>
<div> </div>
<div>Thanks and Best Wishes for all,</div>
<div> </div>
<div>Hua</div>
</div>
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