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 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

-- Andre LB Ambrosio

Awesome! I will pm the files to you. Best wishes, On Mon, Jul 1, 2019, 6:05 PM Pavel Afonine wrote:

Hi Andre,

no problems, please send me sample files that I can use as an example, and I will send you back a working script that does what you want. Please allow me 0-3 days to do this, depending when I get the files.

Pavel

On 7/1/19 12:43, Andre LB Ambrosio wrote:

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 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

-- Andre LB Ambrosio