Dear Pavel, This is great, thank you so much! I shall try it ASAP. Thank you much for the very kind help. Best wishes,
Em qua, 15 de mai de 2019 às 17:52, Pavel Afonine <pafon...@gmail.com> escreveu: > 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 >> > -- 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
