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 > > ------------------------------ > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1 > ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1