[phenixbb] regarding number of unique reflections

Viney Singh vineysingh22 at gmail.com
Wed Jan 12 04:41:02 PST 2022


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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