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George,<br>
<br>
what exactly you are trying to achieve by making sense of Rfree and
its relation to Rwork in resolution shells? Just curious..<br>
<br>
Pavel<br>
<br>
<div class="moz-cite-prefix">On 1/26/15 1:50 PM, George Devaniranjan
wrote:<br>
</div>
<blockquote
cite="mid:CAFU65Pewy2SSfG8Gqh=oRTx94efPVhOsnh+=QOaUyMZ56xzVmA@mail.gmail.com"
type="cite">
<div dir="ltr">Thank you Tim and Pavel.
<div><br>
</div>
<div>Sorry, just to follow up:
<div><br>
</div>
<div>For the example I gave R /Rfree difference seems high.
Can this still be down to statistical fluctuations?</div>
<div><br>
</div>
</div>
<div>I am just trying to get a feel when we can simply put it
down to statistical fluctuations and when its a concern.</div>
<div><br>
</div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Mon, Jan 26, 2015 at 4:26 PM, Tim
Gruene <span dir="ltr"><<a moz-do-not-send="true"
href="mailto:tg@shelx.uni-ac.gwdg.de" target="_blank">tg@shelx.uni-ac.gwdg.de</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">Dear
George,<br>
<br>
you may also want to take into account that the variation of
Rfree is<br>
estimated as Rfree^2/k, where k is the number of reflections
in the<br>
shell. If you only have e.g. 100 reflections there, this
might simply a<br>
statistical fluctuation, as far as I understand.<br>
<br>
Cheers,<br>
Tim<br>
<span class=""><br>
On 01/26/2015 10:05 PM, George Devaniranjan wrote:<br>
> Hi,<br>
><br>
> I calculated/validated several PDB structures in
Phenix.Validation (GUI)<br>
><br>
> The R/R-free (overall) is<br>
><br>
> 0.1271/0.1348<br>
><br>
> Further down I looked at the R/R-free for the highest
resolution shell.<br>
><br>
> Its 0.2538/0.2446<br>
><br>
</span>> I am curious why the R-free for the *highest
resolution shell* seems to be<br>
<span class="im HOEnZb">> LOWER than R (work).<br>
><br>
><br>
> Am I reading the information wrong?<br>
><br>
> PDB: 3QL9<br>
><br>
> Thank you,<br>
> George<br>
><br>
><br>
><br>
</span>
<div class="HOEnZb">
<div class="h5">>
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<span class="HOEnZb"><font color="#888888">--<br>
Dr Tim Gruene<br>
Institut fuer anorganische Chemie<br>
Tammannstr. 4<br>
D-37077 Goettingen<br>
<br>
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