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<p class=MsoNormal><font size=1 face=Arial><span lang=EN-US style='font-size:
9.0pt;font-family:Arial'>Hi Peter,<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'>Thanks for your reply.<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'>>This data can be
processed to P3 or P321 with the R-fac almost the same<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'>>After that, I used
Bales to do the MR, two solutions were found in P32<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'>>(dimmer) and one in
P32 21 (monomer)<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'>>Then, I refine the
structure using phenix.refine in both P32 and P32 21 sets, but the R/Rfree
stopped at 0.19/0.25 and never goes down.<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'>>However, if I treat
the P32 data as a twin (with twin law h,-h-k,-l ), the R/Rfree can down to
0.12/0.18.<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'>>Do an R vs R analysis
by loading up a model as well in xtriage to get a clue about the extend of the
pseudo symmetry.<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'>I do the R vs R analysis with
P<st1:chmetcnv TCSC="0" NumberType="1" Negative="False" HasSpace="True"
SourceValue="32" UnitName="in" w:st="on">32 in</st1:chmetcnv> xtriage, but the R
value seems very close to zero.<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'>And the D_ncs is high (0.95)
in resolution range 9.9841-4.2623, which may indicate an incorrect point group?<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'><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'>The results are as follow.<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'>---------------------------------------------<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'> Analysing possible
twin law : h,-h-k,-l<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'><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'>mean |H| :
0.018 (0.50: untwinned; 0.0: 50% twinned)<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'>mean H^2 :
0.001 (0.33: untwinned; 0.0: 50% twinned)<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'>Estimation of twin
fraction via mean |H|: 0.482<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'>Estimation of twin
fraction via cum. dist. of H: 0.487<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'>Britton analyses<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'> Extrapolation
performed on 0.47 < alpha < 0.495<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'> Estimated twin
fraction: 0.455<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'> </span></font><font
size=1 face=Arial><span lang=PT-BR style='font-size:9.0pt;font-family:Arial'>Correlation:
0.9777<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=1 face=Arial><span
lang=PT-BR 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=PT-BR style='font-size:9.0pt;font-family:Arial'>R vs R statistic:<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=1 face=Arial><span
lang=PT-BR style='font-size:9.0pt;font-family:Arial'> </span></font><font
size=1 face=Arial><span lang=EN-US style='font-size:9.0pt;font-family:Arial'>R_abs_twin
= <|I1-I2|>/<|I1+I2|><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'> Lebedev, Vagin,
Murshudov. Acta Cryst. (2006). D62, 83-95<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'> R_abs_twin
observed data : 0.022<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'> R_abs_twin
calculated data : 0.090<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'> R_sq_twin =
<(I1-I2)^2>/<(I1+I2)^2><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'> R_sq_twin
observed data : 0.001<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'> R_sq_twin
calculated data : 0.006<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'>Perfoming correlation
analyses<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'> The supplied
calculated data are normalized and artificially twinned<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'> Subsequently a
correlation with the observed data is computed.<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'> Results:<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'>
Correlation : 0.832594802609<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'>
Estimated twin fraction : 0.49<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'>Maximum Likelihood twin
fraction determination<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'> Zwart,
Read, Grosse-Kunstleve & Adams, to be published.<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'> The estimated
twin fraction is equal to 0.478<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'>
Log[likelihood]: 78991.418<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'> twin fraction:
0.443<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'> D_ncs in resolution
ranges:<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'>
9.9841 -- 4.2623 :: 0.950<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'>
4.2623 -- 3.4280 :: 0.694<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'>
3.4280 -- 3.0083 :: 0.655<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'>
3.0083 -- 2.7394 :: 0.885<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'>
2.7394 -- 2.5466 :: 0.853<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'>
2.5466 -- 2.3986 :: 0.824<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'>
2.3986 -- 2.2800 :: 0.817<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'> The correlation of
the calculated F^2 should be similar to<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'> the estimated
values.<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'> Observed correlation
between twin related, untwinned calculated F^2<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'> in resolutiuon
ranges, as well as ewstimates D_ncs^2 values:<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'> </span></font><font
size=1 face=Arial><span lang=DE style='font-size:9.0pt;font-family:Arial'>Bin
d_max d_min CC_obs
D_ncs^2<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=1 face=Arial><span
lang=DE style='font-size:9.0pt;font-family:Arial'> </span></font><font
size=1 face=Arial><span lang=EN-US style='font-size:9.0pt;font-family:Arial'>1)
9.9841 -- 4.2623 :: 0.981 0.902<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'>
2) 4.2623 -- 3.4280 :: 0.970 0.482<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'>
3) 3.4280 -- 3.0083 :: 0.958 0.429<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'>
4) 3.0083 -- 2.7394 :: 0.954 0.783<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'>
5) 2.7394 -- 2.5466 :: 0.964 0.728<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'>
6) 2.5466 -- 2.3986 :: 0.953 0.679<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'>
7) 2.3986 -- 2.2800 :: 0.963 0.667<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'>Best Regards,<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'>Lauren<o:p></o:p></span></font></p>
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