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

Thu Jun 23 09:59:50 PDT 2011

>
> 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
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