<div dir="ltr"><div dir="ltr"><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>