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<DIV>Dr.Zwart,</DIV>
<DIV> </DIV>
<DIV>Thanks for the reply.</DIV>
<DIV> </DIV>
<DIV>2. The systematic absences and the Rsym support the P3121.I already
mentioned the model fit very with the map if I use the P3121.</DIV>
<DIV> </DIV>
<DIV>3. If I try P3,the Matthews coeffs tell 2 or 3 molecules in the ASU,the
molecules will crash.Besides,the overall FOM ( lower than 0.4) and the R/Rfree
values (about 0.45/0.56) suggest that the P3 is the wrong sg.</DIV>
<DIV> </DIV>
<DIV>4. TLS refinement also did not imrove the results.</DIV>
<DIV> </DIV>
<DIV>5. There are totally 88 aa in my protein, I could build 86 aa
clearly.</DIV>
<DIV> </DIV>
<DIV>The intensity ststistics is attached in the message.</DIV>
<DIV> </DIV>
<DIV>J.X. QI</DIV>
<DIV> </DIV>
<DIV>************************************************************************</DIV>
<DIV> </DIV>
<DIV>
Shell I/Sigma
in resolution shells:<BR> Lower Upper % of
of reflections with I / Sigma less than<BR> limit
limit 0
1 2 3
5 10 20 >20
total<BR> 50.00 4.95 0.9 1.5
1.9 2.4 2.8 4.0 9.5
90.5 100.0<BR> 4.95 3.93 0.0
0.2 0.3 0.5 0.8 2.0
6.6 93.4 100.0<BR> 3.93 3.44
0.2 0.3 0.6 1.0 2.5
5.4 15.4 84.6 100.0<BR> 3.44
3.12 0.0 0.2 0.5 0.7
2.5 7.6 22.7 77.3 100.0<BR> 3.12
2.90 0.3 1.0 2.1 3.2
7.2 17.6 41.4 58.6 100.0<BR> 2.90
2.73 0.0 0.7 2.0 3.2
9.9 20.8 52.9 47.1 100.0<BR> 2.73
2.59 0.0 1.4 2.9 5.7
12.4 30.0 60.8 39.2 100.0<BR> 2.59
2.48 0.7 1.6 4.7 7.7
16.3 36.0 71.5 28.5 100.0<BR> 2.48
2.38 0.6 2.1 5.0 10.2 21.9
42.0 76.2 23.8 100.0<BR> 2.38
2.30 0.8 2.3 7.4 12.7 25.3
49.4 83.4 16.6 100.0<BR> All
hkl 0.4 1.1
2.7 4.7 10.0 21.1 43.4 56.6
100.0</DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV> Summary of reflections intensities and R-factors by
shells<BR> R linear = SUM ( ABS(I - <I>)) / SUM
(I)<BR> R square = SUM ( (I - <I>) ** 2) / SUM (I
** 2)<BR> Chi**2 = SUM ( (I - <I>) **
2) / (Error ** 2 * N / (N-1) ) )<BR> In all sums single
measurements are excluded</DIV>
<DIV> </DIV>
<DIV> Shell Lower Upper Average
Average Norm. Linear
Square<BR> limit
Angstrom I error
stat. Chi**2 R-fac R-fac<BR>
50.00 4.95 619.8
13.8 3.5 1.039 0.046
0.050<BR> 4.95 3.93
834.6 17.5 5.0 1.156
0.048 0.052<BR> 3.93
3.44 521.9 14.6 4.5
1.026 0.059 0.062<BR>
3.44 3.12 333.7
11.1 4.1 1.073 0.071
0.068<BR> 3.12 2.90
172.5 7.1 3.6 1.153
0.098 0.096<BR> 2.90
2.73 131.4 6.0
3.4 1.256 0.116 0.108<BR>
2.73 2.59 102.8
5.2 3.4 1.306 0.140
0.130<BR> 2.59
2.48 77.7 4.6
3.4 1.381 0.173 0.158<BR>
2.48 2.38 64.1
4.3 3.3 1.355 0.195
0.177<BR> 2.38
2.30 54.7 4.1
3.3 1.345 0.221 0.197<BR> All
reflections 297.8
8.9 3.7 1.209 0.071 0.059</DIV>
<DIV> </DIV>
<DIV> Intensities of systematic
absences<BR> h k l
Intensity Sigma I/Sigma</DIV>
<DIV> </DIV>
<DIV> 0 0
2 -0.2
0.4 -0.5<BR>
0 0 4
0.1 1.0
0.1<BR> 0 0
5 0.4
1.4 0.3<BR>
0 0 7
1.1 2.5
0.4<BR> 0 0
8 0.4
2.1 0.2<BR>
0 0 10
7.3 3.4
2.2<BR> 0 0
11 6.0
3.5 1.7<BR>
0 0 13
-2.3 4.9
-0.5<BR> 0 0
14 6.1
4.3 1.4<BR>
0 0 16
8.1 5.1
1.6<BR> 0 0
17 3.9
4.9 0.8<BR>
0 0 19
0.8 4.5
0.2<BR> 0 0
20 4.0
4.6
0.9<BR>*********************************************************************</DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV><STRONG></STRONG> </DIV>
<DIV><STRONG></STRONG> </DIV>
<DIV> </DIV>
<DIV>1. How do the intensity statistic look like?<BR>2. How did you choose
P3121?<BR>3. Did you try solving and refining in P3?<BR>4. TLS?<BR>5. How
complete is your model<BR><BR><BR><BR><BR><BR>2010/1/17 JXQI <<A
href="http://phenix-online.org/mailman/listinfo/phenixbb">jxqi at
mail.im.ac.cn</A>>:<BR>><I> Dear all,<BR></I>><I><BR></I>><I> I have
a 2.3A data set processed with HKL2000. The space group is P3121
with<BR></I>><I> 63% of solvent content and 1 molecule in the ASU. I used a
40% homology<BR></I>><I> model to do molecular replacement. Both the Phaser
and Molrep gave similar<BR></I>><I> solution with good packing. After further
refinement with phenix, the built<BR></I>><I> model fit well with the
2mFo-DFc map. However the R/Rfree were stuck to<BR></I>><I>
0.34/0.38.<BR></I>><I><BR></I>><I> I rechedked the data set with xtriage
and found the data set is merohedral<BR></I>><I> twinned (with twin
law"-h,-k,l", the estimated twin fraction is about 0.05).<BR></I>><I> When I
used the twin law in further refinement, the R/Rfree were only<BR></I>><I>
decreased to 0.32/0.36. Any suggestions are appreciated,
thanks!<BR></I>><I><BR></I>><I><BR></I>><I> J.X. QI<BR></I>><I>
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