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,

Andre.

Em seg, 1 de jul de 2019 às 15:15, Pavel Afonine <[email protected]> escreveu:

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