Re: [phenixbb] B-factor and phenix.refine+Occ+charge

i mean does phenix differentiate in refinment between SN, SN2+ and SN4+?

In the phenix.refine log file look for this section:

============================== Scattering factors ============================= ----------X-ray scattering dictionary---------- Number of scattering types: 4 Type Number sf(0) Gaussians Zn2+ 1 27.88 1 O 20 7.97 2 N 12 6.97 2 C 33 5.97 2 sf(0) = scattering factor at diffraction angle 0. The "Type" is exact including charge. The label is one of the entries from Int Tab Vol C Tab. 6.1.1.4. For SN this is your list above (SN, SN2+, SN4+). Ralf