[phenixbb] questions regarding phenix.table_one

Wei Wang ww2283 at columbia.edu
Mon Oct 5 11:56:31 PDT 2020

Dear all,

I’m using phenix.table_one to prepare the statistics to include in the paper, and came up with a question regarding the number of reflections being reported. For example, one of the structures has the following statistics:

Unique reflections:  70764 (7064)
Reflections used in refinement: 70731 (7019)
Reflections used for Rfree : 3523 (371)

Clearly 70731+3523 is greater than 70764. So I’m puzzled here. I guess “Reflections used in refinement” number actually equals to the sum of "Reflections used for Rfree”+”Reflections used for Rwork”. If this is true then I would just do a simple calculation myself to get the ”Reflections used for Rwork”.

Another question is I’m seeing “Reflections used in refinement” always a little smaller than “Unique reflections”. I guess it’s because there’s an outlier rejection in certain step but not sure.

I’d be grateful for any clarification. thanks !


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