At the title, please read Unitary, not Unit. Apologies. Em qua, 15 de mai de 2019 às 09:09, Andre LB Ambrosio <an...@ifsc.usp.br> escreveu:
> 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 > -- 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
