Hi Viney,

if your data are anomalous then you expect to have Fobs+, Fobs- and singletons. If your data are not anomalous, you should not have +/- mates in your data set. So then the real question is: since you do not expect any anomalous signal and thus assume your data set isn't anomalous (as you said), then how come you ended up with a data set that contains Fobs+, Fobs- and singletons? Perhaps you should go back to data processing step and make sure you don't get anomalous data set in the first place.

Now as to counting... Fobs+ and Fobs- are the two entries in the array of float values, so they are counted as two, not one (in Phenix).

Pavel

Dear all,

First of all sorry for the novice question.

I processed one of my datasets using xds. Since I was not expecting an anomalous signal, I kept Friedel's Law = True. 

The number of unique reflections I got: 17,000

I used xds_ASCII.HKL after correct.LP and converted it to mtz using Phenix with 10% reflections for Rfree calculations.

Now, when I am trying to refine the structure in Phenix, the structure is being refined against 32,300 reflections with 3230 reflections for Rfree calculation. Looks like refinement is treating Friedel's pair as two different reflections. 

When I am trying to upload PDB on rcsb, on the refinement tab, the number of reflections used for refinement and Rfree calculations are shown as 32,300 and 3220 respectively, while in the validation report, no. of reflections used for Rfree calculation are shown as 1700.

I would really appreciate if someone can guide me to resolve this discrepancy. 

Thanks in advance.

Viney

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