Raw JSON data
{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "a3f43d1d8b3da394d234e45f81169378",
"space_group_name": "P 21 21 2",
"unit_cell": {
"a": 143.610,
"b": 154.014,
"c": 88.580,
"alpha": 90.0,
"beta": 90.0,
"gamma": 90.0
},
"wavelengths": [0.97934],
"diffraction_limits_estimated": {
"eigenvalues": [2.64700, 3.15300, 3.34800],
"eigenvectors": [
[1.00000, 0.00000, 0.00000],
[0.00000, 1.00000, 0.00000],
[0.00000, 0.00000, 1.00000]
]
},
"signal_type": "local <I/sigmaI>",
"signal_cutoff": 1.20,
"anisotropic_diffraction": true,
"overall_refln_statistics": {
"resolution_limits": [34.290,2.648],
"number_observations": 174706,
"number_observations_unique": 36145,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.1074
},
{
"type": "R(meas)",
"value": 0.1207
},
{
"type": "R(pim)",
"value": 0.0541
},
{
"type": "I/SigI",
"value": 10.89
},
{
"type": "CompletenessSpherical",
"value": 62.4
},
{
"type": "CompletenessEllipsoidal",
"value": 92.7
},
{
"type": "Redundancy",
"value": 4.83
},
{
"type": "CC(1/2)",
"value": 0.998
},
{
"type": "CompletenessAnoSpherical",
"value": 60.6
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 91.5
},
{
"type": "RedundancyAno",
"value": 2.57
},
{
"type": "CC(ano)",
"value": -0.058
},
{
"type": "SigAno",
"value": 0.795
}
]
},
"refln_shells": [
{
"resolution_limits": [34.290,8.511],
"number_observations": 8477,
"number_observations_unique": 1807,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.0290
},
{
"type": "R(meas)",
"value": 0.0326
},
{
"type": "R(pim)",
"value": 0.0145
},
{
"type": "I/SigI",
"value": 34.33
},
{
"type": "CompletenessSpherical",
"value": 96.0
},
{
"type": "CompletenessEllipsoidal",
"value": 96.0
},
{
"type": "Redundancy",
"value": 4.69
},
{
"type": "CC(1/2)",
"value": 0.999
},
{
"type": "CompletenessAnoSpherical",
"value": 96.6
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 96.6
},
{
"type": "RedundancyAno",
"value": 2.67
},
{
"type": "CC(ano)",
"value": -0.159
},
{
"type": "SigAno",
"value": 0.681
}
]
},
{
"resolution_limits": [8.511,6.733],
"number_observations": 8160,
"number_observations_unique": 1808,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.0409
},
{
"type": "R(meas)",
"value": 0.0463
},
{
"type": "R(pim)",
"value": 0.0214
},
{
"type": "I/SigI",
"value": 25.78
},
{
"type": "CompletenessSpherical",
"value": 97.9
},
{
"type": "CompletenessEllipsoidal",
"value": 97.9
},
{
"type": "Redundancy",
"value": 4.51
},
{
"type": "CC(1/2)",
"value": 0.998
},
{
"type": "CompletenessAnoSpherical",
"value": 96.8
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 96.8
},
{
"type": "RedundancyAno",
"value": 2.48
},
{
"type": "CC(ano)",
"value": -0.108
},
{
"type": "SigAno",
"value": 0.783
}
]
},
{
"resolution_limits": [6.733,5.875],
"number_observations": 7826,
"number_observations_unique": 1806,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.0637
},
{
"type": "R(meas)",
"value": 0.0725
},
{
"type": "R(pim)",
"value": 0.0340
},
{
"type": "I/SigI",
"value": 18.44
},
{
"type": "CompletenessSpherical",
"value": 98.7
},
{
"type": "CompletenessEllipsoidal",
"value": 98.7
},
{
"type": "Redundancy",
"value": 4.33
},
{
"type": "CC(1/2)",
"value": 0.996
},
{
"type": "CompletenessAnoSpherical",
"value": 95.7
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 95.7
},
{
"type": "RedundancyAno",
"value": 2.37
},
{
"type": "CC(ano)",
"value": -0.113
},
{
"type": "SigAno",
"value": 0.792
}
]
},
{
"resolution_limits": [5.875,5.331],
"number_observations": 8520,
"number_observations_unique": 1807,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.0725
},
{
"type": "R(meas)",
"value": 0.0817
},
{
"type": "R(pim)",
"value": 0.0368
},
{
"type": "I/SigI",
"value": 17.31
},
{
"type": "CompletenessSpherical",
"value": 98.5
},
{
"type": "CompletenessEllipsoidal",
"value": 98.5
},
{
"type": "Redundancy",
"value": 4.71
},
{
"type": "CC(1/2)",
"value": 0.995
},
{
"type": "CompletenessAnoSpherical",
"value": 97.1
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 97.1
},
{
"type": "RedundancyAno",
"value": 2.53
},
{
"type": "CC(ano)",
"value": -0.046
},
{
"type": "SigAno",
"value": 0.816
}
]
},
{
"resolution_limits": [5.331,4.941],
"number_observations": 8792,
"number_observations_unique": 1808,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.0743
},
{
"type": "R(meas)",
"value": 0.0834
},
{
"type": "R(pim)",
"value": 0.0373
},
{
"type": "I/SigI",
"value": 17.53
},
{
"type": "CompletenessSpherical",
"value": 98.7
},
{
"type": "CompletenessEllipsoidal",
"value": 98.7
},
{
"type": "Redundancy",
"value": 4.86
},
{
"type": "CC(1/2)",
"value": 0.996
},
{
"type": "CompletenessAnoSpherical",
"value": 97.8
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 97.8
},
{
"type": "RedundancyAno",
"value": 2.59
},
{
"type": "CC(ano)",
"value": -0.111
},
{
"type": "SigAno",
"value": 0.791
}
]
},
{
"resolution_limits": [4.941,4.647],
"number_observations": 8878,
"number_observations_unique": 1807,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.0765
},
{
"type": "R(meas)",
"value": 0.0857
},
{
"type": "R(pim)",
"value": 0.0380
},
{
"type": "I/SigI",
"value": 17.12
},
{
"type": "CompletenessSpherical",
"value": 99.1
},
{
"type": "CompletenessEllipsoidal",
"value": 99.1
},
{
"type": "Redundancy",
"value": 4.91
},
{
"type": "CC(1/2)",
"value": 0.996
},
{
"type": "CompletenessAnoSpherical",
"value": 97.8
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 97.8
},
{
"type": "RedundancyAno",
"value": 2.62
},
{
"type": "CC(ano)",
"value": 0.026
},
{
"type": "SigAno",
"value": 0.831
}
]
},
{
"resolution_limits": [4.647,4.413],
"number_observations": 9016,
"number_observations_unique": 1807,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.0843
},
{
"type": "R(meas)",
"value": 0.0944
},
{
"type": "R(pim)",
"value": 0.0417
},
{
"type": "I/SigI",
"value": 15.57
},
{
"type": "CompletenessSpherical",
"value": 99.4
},
{
"type": "CompletenessEllipsoidal",
"value": 99.4
},
{
"type": "Redundancy",
"value": 4.99
},
{
"type": "CC(1/2)",
"value": 0.996
},
{
"type": "CompletenessAnoSpherical",
"value": 97.8
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 97.8
},
{
"type": "RedundancyAno",
"value": 2.66
},
{
"type": "CC(ano)",
"value": -0.000
},
{
"type": "SigAno",
"value": 0.806
}
]
},
{
"resolution_limits": [4.413,4.217],
"number_observations": 9084,
"number_observations_unique": 1807,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.1031
},
{
"type": "R(meas)",
"value": 0.1155
},
{
"type": "R(pim)",
"value": 0.0511
},
{
"type": "I/SigI",
"value": 13.82
},
{
"type": "CompletenessSpherical",
"value": 99.7
},
{
"type": "CompletenessEllipsoidal",
"value": 99.7
},
{
"type": "Redundancy",
"value": 5.03
},
{
"type": "CC(1/2)",
"value": 0.994
},
{
"type": "CompletenessAnoSpherical",
"value": 98.2
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 98.2
},
{
"type": "RedundancyAno",
"value": 2.67
},
{
"type": "CC(ano)",
"value": -0.029
},
{
"type": "SigAno",
"value": 0.834
}
]
},
{
"resolution_limits": [4.217,4.054],
"number_observations": 9142,
"number_observations_unique": 1808,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.1265
},
{
"type": "R(meas)",
"value": 0.1413
},
{
"type": "R(pim)",
"value": 0.0619
},
{
"type": "I/SigI",
"value": 11.45
},
{
"type": "CompletenessSpherical",
"value": 99.7
},
{
"type": "CompletenessEllipsoidal",
"value": 99.7
},
{
"type": "Redundancy",
"value": 5.06
},
{
"type": "CC(1/2)",
"value": 0.993
},
{
"type": "CompletenessAnoSpherical",
"value": 97.8
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 97.8
},
{
"type": "RedundancyAno",
"value": 2.69
},
{
"type": "CC(ano)",
"value": 0.003
},
{
"type": "SigAno",
"value": 0.828
}
]
},
{
"resolution_limits": [4.054,3.914],
"number_observations": 9171,
"number_observations_unique": 1808,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.1644
},
{
"type": "R(meas)",
"value": 0.1834
},
{
"type": "R(pim)",
"value": 0.0800
},
{
"type": "I/SigI",
"value": 9.31
},
{
"type": "CompletenessSpherical",
"value": 99.5
},
{
"type": "CompletenessEllipsoidal",
"value": 99.5
},
{
"type": "Redundancy",
"value": 5.07
},
{
"type": "CC(1/2)",
"value": 0.984
},
{
"type": "CompletenessAnoSpherical",
"value": 97.9
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 97.9
},
{
"type": "RedundancyAno",
"value": 2.69
},
{
"type": "CC(ano)",
"value": 0.006
},
{
"type": "SigAno",
"value": 0.806
}
]
},
{
"resolution_limits": [3.914,3.790],
"number_observations": 8513,
"number_observations_unique": 1805,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.2131
},
{
"type": "R(meas)",
"value": 0.2401
},
{
"type": "R(pim)",
"value": 0.1089
},
{
"type": "I/SigI",
"value": 7.21
},
{
"type": "CompletenessSpherical",
"value": 99.4
},
{
"type": "CompletenessEllipsoidal",
"value": 99.4
},
{
"type": "Redundancy",
"value": 4.72
},
{
"type": "CC(1/2)",
"value": 0.970
},
{
"type": "CompletenessAnoSpherical",
"value": 98.6
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 98.6
},
{
"type": "RedundancyAno",
"value": 2.47
},
{
"type": "CC(ano)",
"value": -0.041
},
{
"type": "SigAno",
"value": 0.803
}
]
},
{
"resolution_limits": [3.790,3.679],
"number_observations": 8444,
"number_observations_unique": 1809,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.2527
},
{
"type": "R(meas)",
"value": 0.2854
},
{
"type": "R(pim)",
"value": 0.1305
},
{
"type": "I/SigI",
"value": 6.07
},
{
"type": "CompletenessSpherical",
"value": 99.5
},
{
"type": "CompletenessEllipsoidal",
"value": 99.5
},
{
"type": "Redundancy",
"value": 4.67
},
{
"type": "CC(1/2)",
"value": 0.968
},
{
"type": "CompletenessAnoSpherical",
"value": 98.3
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 98.3
},
{
"type": "RedundancyAno",
"value": 2.45
},
{
"type": "CC(ano)",
"value": -0.025
},
{
"type": "SigAno",
"value": 0.797
}
]
},
{
"resolution_limits": [3.679,3.581],
"number_observations": 8719,
"number_observations_unique": 1806,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.3063
},
{
"type": "R(meas)",
"value": 0.3442
},
{
"type": "R(pim)",
"value": 0.1545
},
{
"type": "I/SigI",
"value": 5.21
},
{
"type": "CompletenessSpherical",
"value": 99.9
},
{
"type": "CompletenessEllipsoidal",
"value": 99.9
},
{
"type": "Redundancy",
"value": 4.83
},
{
"type": "CC(1/2)",
"value": 0.953
},
{
"type": "CompletenessAnoSpherical",
"value": 98.3
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 98.3
},
{
"type": "RedundancyAno",
"value": 2.54
},
{
"type": "CC(ano)",
"value": -0.020
},
{
"type": "SigAno",
"value": 0.805
}
]
},
{
"resolution_limits": [3.581,3.494],
"number_observations": 8595,
"number_observations_unique": 1808,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.4032
},
{
"type": "R(meas)",
"value": 0.4539
},
{
"type": "R(pim)",
"value": 0.2048
},
{
"type": "I/SigI",
"value": 4.06
},
{
"type": "CompletenessSpherical",
"value": 99.2
},
{
"type": "CompletenessEllipsoidal",
"value": 99.2
},
{
"type": "Redundancy",
"value": 4.75
},
{
"type": "CC(1/2)",
"value": 0.921
},
{
"type": "CompletenessAnoSpherical",
"value": 98.3
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 98.3
},
{
"type": "RedundancyAno",
"value": 2.50
},
{
"type": "CC(ano)",
"value": -0.007
},
{
"type": "SigAno",
"value": 0.790
}
]
},
{
"resolution_limits": [3.494,3.410],
"number_observations": 8106,
"number_observations_unique": 1807,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.4892
},
{
"type": "R(meas)",
"value": 0.5558
},
{
"type": "R(pim)",
"value": 0.2592
},
{
"type": "I/SigI",
"value": 3.27
},
{
"type": "CompletenessSpherical",
"value": 97.0
},
{
"type": "CompletenessEllipsoidal",
"value": 97.0
},
{
"type": "Redundancy",
"value": 4.49
},
{
"type": "CC(1/2)",
"value": 0.874
},
{
"type": "CompletenessAnoSpherical",
"value": 95.6
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 95.6
},
{
"type": "RedundancyAno",
"value": 2.35
},
{
"type": "CC(ano)",
"value": -0.024
},
{
"type": "SigAno",
"value": 0.794
}
]
},
{
"resolution_limits": [3.410,3.328],
"number_observations": 8741,
"number_observations_unique": 1808,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.5897
},
{
"type": "R(meas)",
"value": 0.6635
},
{
"type": "R(pim)",
"value": 0.2992
},
{
"type": "I/SigI",
"value": 2.80
},
{
"type": "CompletenessSpherical",
"value": 86.8
},
{
"type": "CompletenessEllipsoidal",
"value": 87.0
},
{
"type": "Redundancy",
"value": 4.83
},
{
"type": "CC(1/2)",
"value": 0.855
},
{
"type": "CompletenessAnoSpherical",
"value": 85.9
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 86.1
},
{
"type": "RedundancyAno",
"value": 2.53
},
{
"type": "CC(ano)",
"value": -0.031
},
{
"type": "SigAno",
"value": 0.769
}
]
},
{
"resolution_limits": [3.328,3.244],
"number_observations": 9107,
"number_observations_unique": 1806,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.7682
},
{
"type": "R(meas)",
"value": 0.8598
},
{
"type": "R(pim)",
"value": 0.3802
},
{
"type": "I/SigI",
"value": 2.25
},
{
"type": "CompletenessSpherical",
"value": 79.0
},
{
"type": "CompletenessEllipsoidal",
"value": 88.0
},
{
"type": "Redundancy",
"value": 5.04
},
{
"type": "CC(1/2)",
"value": 0.775
},
{
"type": "CompletenessAnoSpherical",
"value": 78.5
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 86.7
},
{
"type": "RedundancyAno",
"value": 2.63
},
{
"type": "CC(ano)",
"value": -0.042
},
{
"type": "SigAno",
"value": 0.774
}
]
},
{
"resolution_limits": [3.244,3.154],
"number_observations": 9323,
"number_observations_unique": 1808,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.7886
},
{
"type": "R(meas)",
"value": 0.8802
},
{
"type": "R(pim)",
"value": 0.3857
},
{
"type": "I/SigI",
"value": 2.21
},
{
"type": "CompletenessSpherical",
"value": 65.6
},
{
"type": "CompletenessEllipsoidal",
"value": 87.5
},
{
"type": "Redundancy",
"value": 5.16
},
{
"type": "CC(1/2)",
"value": 0.769
},
{
"type": "CompletenessAnoSpherical",
"value": 65.3
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 87.0
},
{
"type": "RedundancyAno",
"value": 2.68
},
{
"type": "CC(ano)",
"value": 0.016
},
{
"type": "SigAno",
"value": 0.817
}
]
},
{
"resolution_limits": [3.154,3.006],
"number_observations": 8879,
"number_observations_unique": 1807,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.7766
},
{
"type": "R(meas)",
"value": 0.8718
},
{
"type": "R(pim)",
"value": 0.3917
},
{
"type": "I/SigI",
"value": 2.14
},
{
"type": "CompletenessSpherical",
"value": 34.5
},
{
"type": "CompletenessEllipsoidal",
"value": 71.4
},
{
"type": "Redundancy",
"value": 4.91
},
{
"type": "CC(1/2)",
"value": 0.758
},
{
"type": "CompletenessAnoSpherical",
"value": 34.2
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 71.3
},
{
"type": "RedundancyAno",
"value": 2.55
},
{
"type": "CC(ano)",
"value": 0.003
},
{
"type": "SigAno",
"value": 0.787
}
]
},
{
"resolution_limits": [3.006,2.648],
"number_observations": 9213,
"number_observations_unique": 1808,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.8788
},
{
"type": "R(meas)",
"value": 0.9814
},
{
"type": "R(pim)",
"value": 0.4322
},
{
"type": "I/SigI",
"value": 1.84
},
{
"type": "CompletenessSpherical",
"value": 10.0
},
{
"type": "CompletenessEllipsoidal",
"value": 62.2
},
{
"type": "Redundancy",
"value": 5.10
},
{
"type": "CC(1/2)",
"value": 0.611
},
{
"type": "CompletenessAnoSpherical",
"value": 9.5
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 61.9
},
{
"type": "RedundancyAno",
"value": 2.70
},
{
"type": "CC(ano)",
"value": 0.002
},
{
"type": "SigAno",
"value": 0.786
}
]
}
]
}