[phenixbb] structure factors for PDB deposition

wtempel wtempel at gmail.com
Tue Jan 22 09:28:11 PST 2013


Hello all,
based on ${prefix}_001_f_model.mtz from phenix.refine, I would like to
prepare a cif file with structure factors.
FOBS, SIGFOBS, R_FREE_FLAGS, FMODEL, PHIFMODEL, FOM are available in
(+) and (-) versions, presumably representing Bijvoet pairs.
My questions are:
1) are FMODEL, PHIFMODEL the most appropriate columns for calculated
amplitudes and phases for the purpose of PDB deposition?
2) I understand that the PDB sf_tool does not accommodate separate
(+)/(-) columns for some of the items. A job for
phenix.reciprocal_space_arrays and a reflection file without anomalous
differences?
Alternatively, I imagine that phenix has a tailored procedure just for
the preparation of PDB deposition, but I may not have used the correct
web search terms to find the instructions.
Thank you in anticipation,
Wolfram Tempel


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