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Once again, you cannot compare R factors calculated using different
sets of data.<br>
Pavel<br>
<br>
<div class="moz-cite-prefix">On 2/6/15 11:48 AM, Guangyu Zhu wrote:<br>
</div>
<blockquote cite="mid:D0FA8371.1240%25gzhu@hwi.buffalo.edu"
type="cite">
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<div>That�s how I think. But say if I+ is exactly same as I-, I
use it twice. I got much lower R and Rfree, that means better
fit. Isn�t good? And I�m also curious why.</div>
<div><br>
</div>
<div>Guangyu</div>
<div><br>
</div>
<span id="OLK_SRC_BODY_SECTION">
<div style="font-family:Calibri; font-size:11pt;
text-align:left; color:black; BORDER-BOTTOM: medium none;
BORDER-LEFT: medium none; PADDING-BOTTOM: 0in; PADDING-LEFT:
0in; PADDING-RIGHT: 0in; BORDER-TOP: #b5c4df 1pt solid;
BORDER-RIGHT: medium none; PADDING-TOP: 3pt"><span
style="font-weight:bold">From: </span> Pavel Afonine <<a
moz-do-not-send="true" href="mailto:pafonine@lbl.gov">pafonine@lbl.gov</a>><br>
<span style="font-weight:bold">Date: </span> Friday, February
6, 2015 at 2:29 PM<br>
<span style="font-weight:bold">To: </span> Guangyu Zhu <<a
moz-do-not-send="true" href="mailto:gzhu@hwi.buffalo.edu">gzhu@hwi.buffalo.edu</a>>,
"<a moz-do-not-send="true"
href="mailto:phenixbb@phenix-online.org">phenixbb@phenix-online.org</a>"
<<a moz-do-not-send="true"
href="mailto:phenixbb@phenix-online.org">phenixbb@phenix-online.org</a>><br>
<span style="font-weight:bold">Subject: </span> Re:
[phenixbb] refinement with anomalous data<br>
</div>
<div><br>
</div>
<div>
<div bgcolor="#FFFFFF" text="#000000">
If data set isn't anomalous then I don't see why you would
want to refine against I+/I-.<br>
Pavel<br>
<br>
<div class="moz-cite-prefix">On 2/6/15 11:26 AM, Guangyu Zhu
wrote:<br>
</div>
<blockquote cite="mid:D0FA7CEB.1226%25gzhu@hwi.buffalo.edu"
type="cite">
<div>What I meant is: I actually don�t have anomalous
signal, so when I use I+/I-, kind of like I use Imean
twice for each reflection. Can I do that? �My guess is
that the resolution is low, so double
reflection/parameter ratio really benefits the
refinement, although overall the weight for x-ray term
is not change, because rms bond and angle are similar.</div>
<div><br>
</div>
<div>Newer versions are better for my other refinement
with higher resolution, but not this data set.</div>
<div><br>
</div>
<div>Guangyu</div>
<div><br>
</div>
<span id="OLK_SRC_BODY_SECTION">
<div style="font-family:Calibri; font-size:11pt;
text-align:left; color:black; BORDER-BOTTOM: medium
none; BORDER-LEFT: medium none; PADDING-BOTTOM: 0in;
PADDING-LEFT: 0in; PADDING-RIGHT: 0in; BORDER-TOP:
#b5c4df 1pt solid; BORDER-RIGHT: medium none;
PADDING-TOP: 3pt"><span style="font-weight:bold">From:
</span>Pavel Afonine <<a moz-do-not-send="true"
href="mailto:pafonine@lbl.gov">pafonine@lbl.gov</a>><br>
<span style="font-weight:bold">Date: </span>Friday,
February 6, 2015 at 2:12 PM<br>
<span style="font-weight:bold">To: </span>Guangyu Zhu
<<a moz-do-not-send="true"
href="mailto:gzhu@hwi.buffalo.edu">gzhu@hwi.buffalo.edu</a>>,
"<a moz-do-not-send="true"
href="mailto:phenixbb@phenix-online.org">phenixbb@phenix-online.org</a>"
<<a moz-do-not-send="true"
href="mailto:phenixbb@phenix-online.org">phenixbb@phenix-online.org</a>><br>
<span style="font-weight:bold">Subject: </span>Re:
[phenixbb] refinement with anomalous data<br>
</div>
<div><br>
</div>
<div>
<div bgcolor="#FFFFFF" text="#000000"><br>
<blockquote
cite="mid:D0FA7A55.1219%25gzhu@hwi.buffalo.edu"
type="cite">
<div>I use same data set for refinement, so Rfree
is also marked for same reflection. The only
difference is that I chose �Data labels� from
Phenix IMEAN or I(+) I(-).
</div>
</blockquote>
<br>
What I meant is that the IMEAN set is not the same
as I(+),I(-) at least because the number of
reflections in IMEAN is not the same as in
I(+),I(-).<br>
<br>
<blockquote
cite="mid:D0FA7A55.1219%25gzhu@hwi.buffalo.edu"
type="cite">
<div>By the way, I use version 1.8.2 for
refinement. Newer versions gives higher R/Rfree.
</div>
</blockquote>
<br>
Should be the other way around...<br>
<br>
Pavel<br>
<br>
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