[phenixbb] r_work and r_free from an .mtz file containing Fobs and Fcalc

Andre LB Ambrosio andre at ifsc.usp.br
Mon Jul 1 12:43:52 PDT 2019

Dear Pavel, thank you very much for this.
Yes, that is indeed the case; mostly for educational purposes, myself along
with some undergraduate students are trying to perform a couple of
non-usual streamlined analyses on .mtz files, such as calculating Unitary
SF or validating r_values upon symmetry expansion.
However, I have zero programming skills in python or any other languages,
hence this request.
Therefore, it would be extremely helpful and appreciated if you could write
such a code for us. There is no need for the code to write any output file,
just calculate r_work and r_free from Fobs and Fcalc from an input .mtz.
We thank you again for your attention and time.
Best wishes,

Em seg, 1 de jul de 2019 às 15:15, Pavel Afonine <pafonine at lbl.gov>

> Hi Andre,
> > Can Phenix calculate r_work and r_free from a .mtz file containing FP
> > and FC_ALL (from PDB_REDO), without inputing the matching .pdb file?
> if it is still actual... No, there is no user-available tool to do this
> in Phenix, AFAIK. Simply because it isn't clear what it is useful for
> unless you are doing some custom experimenting (and if that's the case
> you probably can do it yourself anyway!).
> I can write a few lines of cctbx based script to do this. Literally,
> this is under 10 lines of trivial python code. Let me know!
> Pavel

Andre LB Ambrosio
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