[phenixbb] anomalous difference map calculation

Alexandra Marques at.marques at fct.unl.pt
Wed Jun 17 06:04:41 PDT 2015


I am in the last refinement steps of a MR model and I want to calculate an
anomalous difference map essentially to confirm the presence of a sulfite
molecule and to locate vanadium (present in soaking solution). I read that
it is necessary to have a mtz file with anomalous data (i.e. F+,F- or
I+,I-). However, my data was collected at “normal” wavelenght (0.97) and it
was processed with XDS considering Friedls law= true and my mtz file
contain the following columns: H K L FP SIGFP. So, can I still calculate a
anomalous difference map based on my data?

 Since I also have a Mo atom in the active site can I try to refine its
occupancy by using the option “anomalous groups” in the refinement

Thank you very much,
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