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<p class=MsoNormal style='text-autospace:none'><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'>Hi all<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'>Thanks for all your reply,
really helpful<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'>Joe wrote,<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'>>My first guess is that
the R-free set generated in CCP4 is not set to follow twin laws, so you have
work and free reflections associated by twinning. However, I would expect
PHENIX >to check this.<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'>>As for the reduced
size, that probably comes from the way the twinned test set is calculated.
Maybe it is a bug. Are you using anomalous data? <o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'>No anomalous<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'>>What is the PHENIX
version?<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'>Peter wrote,<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'>>- you have at least n%
of free flags, but not more then 2000+epsilon<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'>>(typically)<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'>>- it follows any
possible twin law (not user specified, it follows symmetry of the lattice)<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=1 face=Arial><span lang=EN-US style='font-size:
9.0pt;font-family:Arial'><o:p> </o:p></span></font></p>
<pre><font size=1 face=Arial><span lang=EN-US style='font-size:9.0pt;
font-family:Arial'>After I change the setting “x</span></font><span
lang=EN-US>ray_data.r_free_flags.max_free</span><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'> “, </span></font><span
lang=EN-US>and set it up to 5000.<o:p></o:p></span></pre><pre><font size=1
face=Arial><span lang=EN-US style='font-size:9.0pt;font-family:Arial'>xray_data.r_free_flags.fraction=0.05, the results look normal. </span></font><span
lang=EN-US><o:p></o:p></span></pre><pre><font size=3 face=細明體><span
lang=EN-US style='font-size:12.0pt'>Final: r_work = 0.1782 r_free = 0.2285 bonds = 0.007 angles = 1.186<o:p></o:p></span></font></pre><pre><font
size=3 face=細明體><span lang=EN-US style='font-size:12.0pt'>REMARK 3 FIT TO DATA USED IN REFINEMENT.<o:p></o:p></span></font></pre>
<p class=MsoNormal><font size=1 face=Arial><span lang=EN-US style='font-size:
9.0pt;font-family:Arial'>REMARK 3 R
VALUE (WORKING + TEST SET) : 0.1807<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=1 face=Arial><span lang=EN-US style='font-size:
9.0pt;font-family:Arial'>REMARK 3 R
VALUE
(WORKING SET) : 0.1782<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=1 face=Arial><span lang=EN-US style='font-size:
9.0pt;font-family:Arial'>REMARK 3 FREE R
VALUE
: 0.2285<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=1 face=Arial><span lang=EN-US style='font-size:
9.0pt;font-family:Arial'>REMARK 3 FREE R VALUE TEST SET
SIZE (%) : 5.07<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=1 face=Arial><span lang=EN-US style='font-size:
9.0pt;font-family:Arial'>REMARK 3 FREE R VALUE TEST SET
COUNT : 2776<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=1 face=Arial><span lang=EN-US style='font-size:
9.0pt;font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=1 face=Arial><span lang=EN-US style='font-size:
9.0pt;font-family:Arial'>Best Regards</span></font><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'><o:p></o:p></span></font></p>
<p class=MsoNormal><font size=1 face=Arial><span lang=EN-US style='font-size:
9.0pt;font-family:Arial'>Lauren<o:p></o:p></span></font></p>
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