[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 14:55:48 PDT 2019
Awesome! I will pm the files to you. Best wishes,
On Mon, Jul 1, 2019, 6:05 PM Pavel Afonine <pafonine at lbl.gov> 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.
> 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
> 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!
> Andre LB Ambrosio
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