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Hi Dan,<br>
<br>
I'm not sure I understand what you mean by "B-factors reported in
the .cif output are not consistent with those in the .pdb output
from phenix.refine"... Could you please send me CIF and PDB files
off list?<br>
<br>
Pavel<br>
<br>
<div class="moz-cite-prefix">On 2/11/14, 5:49 PM, Dan McNamara
wrote:<br>
</div>
<blockquote
cite="mid:CAP5sn91m=C-oJwMBZ7jU403rBx0DLJjw09z9d5_SguBNFA7uRg@mail.gmail.com"
type="cite">
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<div>Hi all,</div>
<div><br>
</div>
<div>I have a structure with 96 chains in the ASU and mmCIF
format is required for using the RCSB PDB software tools
with two-letter chain IDs. That's all fine, but when I use
the argument "output.write_model_cif_file=True" with my
refinement run, the B-factors reported in the .cif output
are not consistent with those in the .pdb output from
phenix.refine. Trying to deposit the mmCIF output with
U=0.00008 flags their returned final .PDB copy as 0.00.<br>
</div>
<div><br>
</div>
<div>Is there functionality for having the isotropic B-factor
equivalent recorded for mmCIF format output? </div>
<div><br>
</div>
<div>I have not found a way to parameterize phenix.pdbtools so
that the mmCIF output has the B-factor the PDB is looking
for, and all the information desired from the phenix.refine
mmCIF output. I can use "convert to isotropic" and output as
mmCIF, but then the ANISOU information from TLS refinement
is not retained. <br>
<br>
Best,<br>
Dan</div>
</div>
</div>
<br>
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</pre>
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