[phenixbb] regarding number of unique reflections

[Pavel Afonine]

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

On 1/12/22 04:41, Viney Singh wrote:
> 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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