[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.


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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