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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 CC(1/2) Anomal SigAno Nano
LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected Corr
8.03 3014 908 958 94.8% 44.5% 42.0% 2896 2.55 52.1% 65.0* 3 0.983 231
5.68 5502 1679 1788 93.9% 46.8% 42.5% 5239 2.50 54.8% 50.3* 6 1.001 390
4.64 6996 2164 2292 94.4% 47.5% 42.3% 6656 2.48 55.9% 68.4* 5 1.080 495
4.01 8079 2580 2735 94.3% 48.7% 42.5% 7591 2.38 57.3% 50.0* 2 1.106 557
3.59 9167 2904 3099 93.7% 52.1% 42.7% 8694 2.36 61.7% 43.6* -6 1.017 599
3.28 10276 3226 3397 95.0% 53.3% 43.3% 9728 2.35 62.8% 36.0* 1 1.104 708
3.03 11040 3472 3687 94.2% 54.5% 44.3% 10500 2.17 64.2% 44.4* 2 1.044 728
2.84 12022 3771 3977 94.8% 55.9% 47.2% 11424 1.97 65.8% 36.2* 3 0.999 835
2.68 12705 3985 4227 94.3% 58.5% 51.0% 12065 1.78 68.8% 37.8* -3 0.934 898
2.54 13370 4252 4489 94.7% 59.5% 56.2% 12670 1.61 70.5% 30.1* 4 0.887 869
2.42 14299 4505 4744 95.0% 62.4% 63.6% 13594 1.46 73.7% 30.2* -2 0.824 979
2.32 14835 4647 4915 94.5% 63.8% 70.0% 14083 1.35 75.1% 29.9* -2 0.765 1041
2.23 15599 4917 5181 94.9% 65.7% 72.6% 14809 1.31 77.5% 27.6* -1 0.756 1075
2.15 15888 4965 5272 94.2% 65.1% 78.6% 15117 1.28 76.9% 26.8* -2 0.708 1115
2.07 16872 5324 5601 95.1% 69.1% 88.1% 16035 1.14 81.6% 22.2* 3 0.687 1119
2.01 16856 5349 5649 94.7% 73.4% 92.5% 15988 1.06 86.5% 19.7* -3 0.673 1144
1.95 17842 5666 5976 94.8% 76.7% 105.9% 16959 0.97 90.8% 20.7* -8 0.606 1189
1.89 18102 5767 6069 95.0% 84.4% 127.9% 17152 0.85 99.9% 15.1* -1 0.590 1183
1.84 18633 5933 6256 94.8% 92.8% 162.0% 17667 0.72 109.8% 17.6* 0 0.533 1236
1.80 15519 5405 6479 83.4% 103.0% 194.1% 14280 0.58 122.7% 18.2* 1 0.503 940
total 256616 81419 86791 93.8% 54.3% 51.3% 243147 1.43 64.0% 64.6* 0 0.788 17331
pointless xdsin temp.ahkl
Scores for each symmetry element
Nelmt Lklhd Z-cc CC N Rmeas Symmetry & operator (in Lattice Cell)
1 0.854 5.41 0.54 801 0.706 identity
2 0.842 4.62 0.46 785 0.819 ** 2-fold l ( 0 0 1) {-h,-k,l}
3 0.867 5.13 0.51 746 0.912 ** 2-fold k ( 0 1 0) {-h,k,-l}
4 0.837 5.64 0.56 735 0.807 ** 2-fold h ( 1 0 0) {h,-k,-l}
5 0.869 4.96 0.50 742 0.757 ** 2-fold ( 1-1 0) {-k,-h,-l}
6 0.846 5.52 0.55 719 0.789 ** 2-fold ( 1 1 0) {k,h,-l}
7 0.852 5.44 0.54 1325 1.146 ** 4-fold l ( 0 0 1) {-k,h,l}{k,-h,l}
...
...
Best Solution: space group P 42 21 2
Reindex operator: [k,l,h]
Laue group probability: 0.989
Systematic absence probability: 0.915
Total probability: 0.905
Space group confidence: 0.874
Laue group confidence 0.986
Unit cell: 79.10 79.10 38.30 90.00 90.00 90.00
79.10 to 13.70 - Resolution range used for Laue group search
79.10 to 1.80 - Resolution range in file, used for systematic absence check
Number of batches in file: 3
The data do not appear to be twinned, from the L-test
$$ <!--SUMMARY_END-->
HKLIN spacegroup: P 1 primitive triclinic
$TEXT:Warning:$$ $$
The input crystal system is primitive triclinic
(Cell: 38.30 79.10 79.10 90.00 90.00 90.00)
The crystal system chosen for output is primitive tetragonal
(Cell: 79.10 79.10 38.30 90.00 90.00 90.00)