0) with so many molecules do you have a cell with higher symmetry - use
pointless to check.. And look at the hklview of the data to see if there
is any visible symmetry.. You dont give the unit cell so it is hard to
relate your RF solutions to anything. There do seem to be a lot of close
2 fold axes..
1) Self rotations can be very confusing!
2) There is a more informative mOLREP output confusingly called
something.doc ( but it ISNT a doc file..) which lists all symmetry
equivalents of each peak.
3) If you are looking for a hexerameric arrangement look at the Kappa =
60 section in the postscript output
4) Any pair of molecules related by a pseudo translation will not
generate a self rotation peak except for the origin one - 0 0 0
Eleanor
Daniel Adams wrote:
Dear bb,
I am trying to figure out SRF for P1 space group dataset using Molrep.
The programme indicates the presence of pseudotranlation however the
peaks heights are confusing me...
The output of MOLREP is follows:
-- Fobs --
-------------
Fobs: resolution : 29.89 2.80
Completeness of Fobs : 0.980
B_overall of Fobs : 36.021
Optical resolution : 2.005
Anisotropic distribution of Structure Factors:
Ratio of Eigen values : 0.9627 0.4958 1.0000
-------------
Resolution will be used : 29.89 4.00
-------------
INFO: anisothermal correction of Fobs ---
--- Check Patterson for pseudo-translation ---
PST_limit : 0.125 of origin peak
INFO: pseudo-translation was detected.
Origin Patterson peak: P,P/sig : 8748.844 140.071
1 Patterson. peak : p,P/sig : 1694.444 27.128
2 Patterson peak : P,P/sig : 809.574 12.961
3 Patterson peak : P,P/sig : 649.761 10.403
Peak 1: trans.vector /ort/ : 11.342
0.000 0.000
trans.vector /frac/: 0.152
0.000 0.000
Peak 2: trans.vector /ort/ : 22.779
0.000 0.000
trans.vector /frac/: 0.306
0.000 0.000
Peak 3: trans.vector /ort/ : 2.457
85.961 0.617
trans.vector /frac/: 0.037
0.948 0.006
INFO: use keyword: "PST".
Sol_ Space group : P 1
Sol_ No: 1 Sett: 1
Sol_ Cell: 74.540 90.930 120.610 109.23 110.92 90.03
Sol_--- Self Rotation function ---
Sol_
--- anisothermal correction of Fobs ---
Radius of integration : 35.00
Resmin,Resmax : 29.89 4.00
--- rfcoef for Fobs. ---
distance limit : 2.000 / grad /
Number of RF peaks : 30
theta phi chi alpha beta
gamma Rf Rf/sigma
Sol_RF 1 0.00 0.00 0.00 0.00 0.00 0.00
295.0 21.24
Sol_RF 2 172.27 -88.17 180.00 91.83 15.45 88.17
159.1 11.46
Sol_RF 3 97.66 90.33 180.00 270.33 164.69 269.67
137.9 9.93
Sol_RF 4 90.00 -179.40 180.00 313.80 180.00 132.60
121.4 8.74
Sol_RF 5 163.40 -25.19 180.00 154.81 33.19 25.19
118.4 8.53
Sol_RF 6 142.86 -89.96 180.00 90.04 74.28 89.96
98.14 7.07
Sol_RF 7 162.97 -90.08 180.00 89.92 34.05 90.08
97.46 7.02
Sol_RF 8 148.91 -90.06 180.00 89.94 62.18 90.06
96.48 6.95
Sol_RF 9 95.89 -89.67 180.00 90.33 168.23 89.67
95.26 6.86
Sol_RF 10 180.00 0.00 180.00 180.00 0.00 0.00
94.75 6.82
Sol_RF 11 173.15 91.79 180.00 271.79 13.70 268.21
94.34 6.79
Sol_RF 12 157.43 91.67 179.98 271.67 45.14 268.33
94.29 6.79
Sol_RF 13 89.66 1.71 28.37 271.79 28.37 88.38
94.23 6.78
Sol_RF 14 90.34 -178.29 28.37 91.62 28.37 268.21
94.23 6.78
Sol_RF 15 135.06 -89.96 180.00 90.04 89.88 89.96
93.13 6.70
Sol_RF 16 121.29 89.44 180.00 269.44 117.43 270.56
93.11 6.70
Sol_RF 17 165.19 90.06 180.00 270.06 29.61 269.94
92.96 6.69
Sol_RF 18 106.06 -89.84 180.00 90.16 147.88 89.84
92.83 6.68
Sol_RF 19 88.53 0.14 46.03 270.76 46.02 90.49
92.34 6.65
Sol_RF 20 91.47 -179.86 46.03 89.51 46.02 269.24
92.34 6.65
Sol_RF 21 112.75 -89.54 180.00 90.46 134.51 89.54
92.16 6.64
Sol_RF 22 109.99 90.00 180.00 270.00 140.01 270.00
91.80 6.61
Sol_RF 23 89.89 -179.85 120.54 90.34 120.54 270.04
91.11 6.56
Sol_RF 24 90.11 0.15 120.54 269.96 120.54 89.66
91.11 6.56
Sol_RF 25 90.00 0.10 155.48 270.11 155.48 89.90
90.13 6.49
Sol_RF 26 90.00 -179.90 155.48 90.10 155.48 269.89
90.13 6.49
Sol_RF 27 150.73 89.77 180.00 269.77 58.54 270.23
89.47 6.44
Sol_RF 28 115.82 89.94 180.00 269.94 128.37 270.06
89.27 6.43
Sol_RF 29 135.80 90.11 180.00 270.11 88.39 269.89
88.69 6.38
Sol_RF 30 90.24 -0.07 65.22 269.77 65.22 89.91
88.37 6.36
My question is:
1. Is there really a three pseudotranslationally related molecules ?
my asymmetric unit have 12 molecules (50% solvent content) and
biochemically data indicates either hexameric or tetrameric assembly.
2. What is the best way to figure out the pseudotranslation ?
3. When I do SRF for data containing PST, should I expect SRF for all
molecules or for 1 molecule. I understand that orientation of PST
related molecules should be same.
Thanks in advance.
Cheers
Dan
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