Dear Pavel, thank you so very much for the prompt feedback. That would be extremely useful if you could script the Uhkl calculation in CCTBX. With best regards, Andre.
Em qua, 15 de mai de 2019 às 09:47, Pavel Afonine <pafon...@gmail.com> escreveu: > Hi Andre, > > >> - Is there any macromolecular crystallography software that can compute >> Uhkl as above, or equivalent? >> > > I estimate this can take about 10 minutes to script in CCTBX. I can write > a script for you, if interested, and send off list. > > >> - If not, would it be more correct to use the Wilson-B or the mean B from >> the final model? >> > > I'd guess mean B from the model is a better estimate. > > - 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)? >> > > See my previous email. > > Pavel > > -- 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
