[phenixbb] R/ R free (overall) and R/Rfree (for highest resolution shell)

[George Devaniranjan]

Thank you Tim and Pavel.

Sorry, just to follow up:

For the example I gave R /Rfree difference seems high. Can this still be
down to statistical fluctuations?

I am just trying to get a feel when we can simply put it down to
statistical fluctuations and when its a concern.


On Mon, Jan 26, 2015 at 4:26 PM, Tim Gruene <tg at shelx.uni-ac.gwdg.de> wrote:

> Dear George,
>
> you may also want to take into account that the variation of Rfree is
> estimated as Rfree^2/k, where k is the number of reflections in the
> shell. If you only have e.g. 100 reflections there, this might simply a
> statistical fluctuation, as far as I understand.
>
> Cheers,
> Tim
>
> On 01/26/2015 10:05 PM, George Devaniranjan wrote:
> > Hi,
> >
> > I calculated/validated several PDB structures in Phenix.Validation (GUI)
> >
> > The R/R-free (overall) is
> >
> > 0.1271/0.1348
> >
> > Further down I looked at the R/R-free for the highest resolution shell.
> >
> > Its 0.2538/0.2446
> >
> > I am curious why the R-free for the *highest resolution shell* seems to
> be
> > LOWER than R (work).
> >
> >
> > Am I reading the information wrong?
> >
> > PDB: 3QL9
> >
> > Thank you,
> > George
> >
> >
> >
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> >
>
> --
> Dr Tim Gruene
> Institut fuer anorganische Chemie
> Tammannstr. 4
> D-37077 Goettingen
>
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