Hi Andre,

here is the link to cctbx-based code that computes Uhkl according to your
formula below, using model mean B and F000 that accounts for atomic model
and bulk-solvent:

https://www.dropbox.com/sh/g7sp7pqxst4ldj0/AAD1whlVD2mvAGoRa5jOF-fla?dl=0

I leave it up to you to read and understand the script, as well as ensuring
it works as you expect (bug-free!). I hope it exemplifies enough for you to
pick up from there and modify it the way you wish. The only test I did is I
made sure it runs and outputs and MTZ file!

Good luck,
Pavel

On Wed, May 15, 2019 at 3:20 PM Andre LB Ambrosio <an...@ifsc.usp.br> wrote:

> Dear all,
>
> We seek to calculate the distribution of Unitary Structure Factors, Uhkl,
> from a few datasets (at different maximum resolutions) for which the
> corresponding atomic models are already available at the PDB; this
> according to the formula (6.4), in the 2nd edition of Jan Drenth´s book:
>
> Uhkl = exp[B*(sin^2(theta)/lambda^2)] x FOBShkl / F(000)
>
> Hence, the following questions:
>
> - Is there any macromolecular crystallography software that can compute
> Uhkl as above, or equivalent?
>
> - If not, would it be more correct to use the Wilson-B or the mean B from
> the final model?
>
> - How can F(000) be best estimated from the final model, which is not
> necessarily always the most complete or best refined? Should we simply add
> together the number of electrons for all the atoms refined in the
> asymmetric unit (protein + ligands + solvent)?
>
> Many thanks in advance and best wishes,
>
> --
> Andre LB Ambrosio
>
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