Hi all,
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.
Is there functionality for having the isotropic B-factor
equivalent recorded for mmCIF format output?
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.
Best,
Dan