1Y13
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The data for this project were provided by Jürgen Bosch (SGPP). The structure is deposited in the PDB, with a resolution of 2.2 A in spacegroup P4(3)2(1)2 (#96), solved with SAD.
dataset E1
These are the spacegroup statistics from CORRECT.LP - they obviously indicate an orthorhombic spacegroup.
SPACE-GROUP UNIT CELL CONSTANTS UNIQUE Rmeas COMPARED LATTICE-
NUMBER a b c alpha beta gamma CHARACTER
5 145.8 145.7 131.4 90.0 90.0 90.0 9735 24.5 23176 10 mC
75 103.1 103.1 131.4 90.0 90.0 90.0 5262 23.4 27649 11 tP
89 103.1 103.1 131.4 90.0 90.0 90.0 2911 22.8 30000 11 tP
21 145.7 145.8 131.4 90.0 90.0 90.0 5270 23.2 27641 13 oC
5 145.7 145.8 131.4 90.0 90.0 90.0 9681 24.2 23230 14 mC
1 102.9 103.2 131.4 90.0 90.0 89.9 18040 6.9 14871 31 aP
* 16 102.9 103.2 131.4 90.0 90.0 90.0 5568 9.1 27343 32 oP
3 103.2 102.9 131.4 90.0 90.0 90.0 10536 9.5 22375 35 mP
3 102.9 103.2 131.4 90.0 90.0 90.0 10496 8.3 22415 33 mP
3 102.9 131.4 103.2 90.0 90.1 90.0 9770 7.3 23141 34 mP
1 102.9 103.2 131.4 90.0 90.0 90.1 18040 6.9 14871 44 aP
...
NOTE: Friedel pairs are treated as different reflections.
SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= -3.0 AS FUNCTION OF RESOLUTION
RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas Rmrgd-F Anomal SigAno Nano
LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected Corr
6.23 17389 5807 6045 96.1% 2.4% 2.8% 17277 35.83 3.0% 2.0% 66% 1.553 2434
4.43 32116 10536 10787 97.7% 2.7% 3.0% 32057 33.78 3.3% 2.4% 55% 1.272 4762
3.62 41900 13700 13961 98.1% 3.4% 3.4% 41793 27.98 4.1% 3.6% 38% 1.115 6295
3.14 51146 16371 16513 99.1% 5.4% 5.3% 50967 18.89 6.6% 7.2% 20% 0.961 7625
2.81 59159 18627 18675 99.7% 12.7% 13.2% 58877 9.82 15.4% 18.0% 8% 0.818 8716
2.56 65525 20596 20651 99.7% 28.5% 30.2% 65130 5.19 34.5% 40.4% 3% 0.757 9629
2.37 71579 22491 22533 99.8% 62.6% 67.1% 71068 2.60 75.6% 88.8% 1% 0.694 10498
2.22 74065 23837 24094 98.9% 97.9% 97.0% 73444 1.59 118.8% 139.8% 11% 0.738 11051
2.09 65776 24379 25674 95.0% 133.3% 140.6% 63647 0.90 166.4% 216.0% 1% 0.651 10380
total 478655 156344 158933 98.4% 6.5% 6.8% 474260 10.65 7.9% 22.5% 16% 0.852 71390
NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES 492346
NUMBER OF REJECTED MISFITS 13342
NUMBER OF SYSTEMATIC ABSENT REFLECTIONS 0
NUMBER OF ACCEPTED OBSERVATIONS 479004
To my surprise, pointless does not agree: