[phenixbb] ruthenium parameters
PAfonine at lbl.gov
Mon Aug 24 20:07:58 PDT 2009
to make sure it is recognized, look for something like this in the
output phenix.refine .log file:
Number of scattering types: 5
Type Number sf(0)
Au 1 78.96
S 10 16.00
O 395 8.00
N 193 7.00
C 613 6.00
sf(0) = scattering factor at diffraction angle 0.
Please let me know if you have questions.
On 8/24/09 7:29 PM, Terry Lang wrote:
> Hey Everyone,
> I am working on an xray structure that contains a ruthenium. I
> have been able to use elbow to create a cif file that phenix can read
> and refine without throwing error messages. However, there is a large
> amount of positive electron density after the refinement. I am looking
> into modeling coordinate waters, but I first wanted to check that the
> ruthenium is being read correctly by phenix. How do I figure out if it
> is properly recognized (eg correct scattering factors, bond and angle
> restraints, etc)?
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