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<p>Hi Viney,</p>
<p>if your data are anomalous then you expect to have Fobs+, Fobs-
and singletons. If your data are not anomalous, you should not
have +/- mates in your data set. So then the real question is:
since you do not expect any anomalous signal and thus assume your
data set isn't anomalous (as you said), then how come you ended up
with a data set that contains Fobs+, Fobs- and singletons? Perhaps
you should go back to data processing step and make sure you don't
get anomalous data set in the first place.</p>
<p>Now as to counting... Fobs+ and Fobs- are the two entries in the
array of float values, so they are counted as two, not one (in
Phenix).</p>
<p>Pavel<br>
</p>
<div class="moz-cite-prefix">On 1/12/22 04:41, Viney Singh wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CALO_hTx1dtmm2nfkd4+9iPUb+jmAq4kM2ObB=jwrQ5VvCuUTmQ@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="ltr">Dear all,
<div><br>
</div>
<div>First of all sorry for the novice question.<br>
<div><br>
</div>
<div>I <u>processed</u> one of my datasets using xds. Since I
was not expecting an anomalous signal, I kept Friedel's Law
= True. </div>
<div>The number of unique reflections I got: <b>17,000</b></div>
<div>I used xds_ASCII.HKL after correct.LP and converted it to
mtz using Phenix with 10% reflections for Rfree
calculations.</div>
<div><br>
</div>
<div>Now, when I am trying to<u> refine </u>the structure in
Phenix, the structure is being refined against <b>32,300</b>
reflections with <b>3230</b> reflections for Rfree
calculation. Looks like refinement is treating Friedel's
pair as two different reflections. </div>
</div>
<div><br>
</div>
<div>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 <b>1700</b>.</div>
<div><br>
</div>
<div>I would really appreciate if someone can guide me to
resolve this discrepancy. </div>
<div><br>
</div>
<div>Thanks in advance.</div>
<div><br>
</div>
<div>Viney</div>
</div>
<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
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