[phenixbb] anomalous difference map calculation
Pavel Afonine
pafonine at lbl.gov
Wed Jun 17 08:59:30 PDT 2015
Hi Alexandra,
to get anomalous difference map you do not need to do anything special:
phenix.refine calculates this map by default as long as your input data
are Fobs(+) and Fobs(-) or Iobs(+) and Iobs(-).
Refining occupancy of Mo may not be a bad idea given it is likely to be
partially occupied.
Pavel
On 6/17/15 06:04, Alexandra Marques wrote:
>
> Hi,
>
>
> I am in the last refinement steps of a MR model and I want to
> calculate an anomalous difference mapessentially 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
> strategy?
>
>
> Thank you very much,
>
> Alexandra
>
>
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