[phenixbb] R/ R free (overall) and R/Rfree (for highest resolution shell)
devaniranjan at gmail.com
Mon Jan 26 13:50:16 PST 2015
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.
> 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
> > 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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