Raw JSON data
{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "280982fecf376bacd07191ab50518d93",
"space_group_name": "C 2 2 21",
"unit_cell": {
"a": 50.456,
"b": 91.202,
"c": 179.016,
"alpha": 90.0,
"beta": 90.0,
"gamma": 90.0
},
"wavelengths": [0.97900],
"diffraction_limits_estimated": {
"eigenvalues": [1.52200, 1.75300, 1.62200],
"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": [19.960,1.602],
"number_observations": 291362,
"number_observations_unique": 43547,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.0583
},
{
"type": "R(meas)",
"value": 0.0632
},
{
"type": "R(pim)",
"value": 0.0240
},
{
"type": "I/SigI",
"value": 17.13
},
{
"type": "CompletenessSpherical",
"value": 79.6
},
{
"type": "CompletenessEllipsoidal",
"value": 84.5
},
{
"type": "Redundancy",
"value": 6.69
},
{
"type": "CC(1/2)",
"value": 0.999
},
{
"type": "CompletenessAnoSpherical",
"value": 79.1
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 84.0
},
{
"type": "RedundancyAno",
"value": 3.51
},
{
"type": "CC(ano)",
"value": -0.143
},
{
"type": "SigAno",
"value": 0.678
}
]
},
"refln_shells": [
{
"resolution_limits": [19.960,4.693],
"number_observations": 13754,
"number_observations_unique": 2176,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.0374
},
{
"type": "R(meas)",
"value": 0.0408
},
{
"type": "R(pim)",
"value": 0.0160
},
{
"type": "I/SigI",
"value": 37.64
},
{
"type": "CompletenessSpherical",
"value": 94.4
},
{
"type": "CompletenessEllipsoidal",
"value": 94.4
},
{
"type": "Redundancy",
"value": 6.32
},
{
"type": "CC(1/2)",
"value": 0.998
},
{
"type": "CompletenessAnoSpherical",
"value": 93.6
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 93.6
},
{
"type": "RedundancyAno",
"value": 3.58
},
{
"type": "CC(ano)",
"value": -0.084
},
{
"type": "SigAno",
"value": 0.630
}
]
},
{
"resolution_limits": [4.693,3.724],
"number_observations": 14308,
"number_observations_unique": 2179,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.0404
},
{
"type": "R(meas)",
"value": 0.0439
},
{
"type": "R(pim)",
"value": 0.0169
},
{
"type": "I/SigI",
"value": 38.27
},
{
"type": "CompletenessSpherical",
"value": 97.5
},
{
"type": "CompletenessEllipsoidal",
"value": 97.5
},
{
"type": "Redundancy",
"value": 6.57
},
{
"type": "CC(1/2)",
"value": 0.998
},
{
"type": "CompletenessAnoSpherical",
"value": 96.9
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 96.9
},
{
"type": "RedundancyAno",
"value": 3.56
},
{
"type": "CC(ano)",
"value": -0.165
},
{
"type": "SigAno",
"value": 0.674
}
]
},
{
"resolution_limits": [3.724,3.231],
"number_observations": 14731,
"number_observations_unique": 2177,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.0436
},
{
"type": "R(meas)",
"value": 0.0472
},
{
"type": "R(pim)",
"value": 0.0179
},
{
"type": "I/SigI",
"value": 36.30
},
{
"type": "CompletenessSpherical",
"value": 92.1
},
{
"type": "CompletenessEllipsoidal",
"value": 92.1
},
{
"type": "Redundancy",
"value": 6.77
},
{
"type": "CC(1/2)",
"value": 0.998
},
{
"type": "CompletenessAnoSpherical",
"value": 91.9
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 91.9
},
{
"type": "RedundancyAno",
"value": 3.61
},
{
"type": "CC(ano)",
"value": -0.187
},
{
"type": "SigAno",
"value": 0.694
}
]
},
{
"resolution_limits": [3.231,2.944],
"number_observations": 15148,
"number_observations_unique": 2177,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.0461
},
{
"type": "R(meas)",
"value": 0.0498
},
{
"type": "R(pim)",
"value": 0.0187
},
{
"type": "I/SigI",
"value": 32.96
},
{
"type": "CompletenessSpherical",
"value": 100.0
},
{
"type": "CompletenessEllipsoidal",
"value": 100.0
},
{
"type": "Redundancy",
"value": 6.96
},
{
"type": "CC(1/2)",
"value": 0.998
},
{
"type": "CompletenessAnoSpherical",
"value": 99.9
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 99.9
},
{
"type": "RedundancyAno",
"value": 3.68
},
{
"type": "CC(ano)",
"value": -0.184
},
{
"type": "SigAno",
"value": 0.707
}
]
},
{
"resolution_limits": [2.944,2.735],
"number_observations": 15369,
"number_observations_unique": 2177,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.0516
},
{
"type": "R(meas)",
"value": 0.0557
},
{
"type": "R(pim)",
"value": 0.0208
},
{
"type": "I/SigI",
"value": 29.57
},
{
"type": "CompletenessSpherical",
"value": 99.9
},
{
"type": "CompletenessEllipsoidal",
"value": 99.9
},
{
"type": "Redundancy",
"value": 7.06
},
{
"type": "CC(1/2)",
"value": 0.998
},
{
"type": "CompletenessAnoSpherical",
"value": 99.9
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 99.9
},
{
"type": "RedundancyAno",
"value": 3.71
},
{
"type": "CC(ano)",
"value": -0.144
},
{
"type": "SigAno",
"value": 0.732
}
]
},
{
"resolution_limits": [2.735,2.559],
"number_observations": 15531,
"number_observations_unique": 2178,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.0614
},
{
"type": "R(meas)",
"value": 0.0662
},
{
"type": "R(pim)",
"value": 0.0246
},
{
"type": "I/SigI",
"value": 25.87
},
{
"type": "CompletenessSpherical",
"value": 88.5
},
{
"type": "CompletenessEllipsoidal",
"value": 88.5
},
{
"type": "Redundancy",
"value": 7.13
},
{
"type": "CC(1/2)",
"value": 0.998
},
{
"type": "CompletenessAnoSpherical",
"value": 88.4
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 88.4
},
{
"type": "RedundancyAno",
"value": 3.74
},
{
"type": "CC(ano)",
"value": -0.166
},
{
"type": "SigAno",
"value": 0.707
}
]
},
{
"resolution_limits": [2.559,2.434],
"number_observations": 15633,
"number_observations_unique": 2177,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.0682
},
{
"type": "R(meas)",
"value": 0.0735
},
{
"type": "R(pim)",
"value": 0.0273
},
{
"type": "I/SigI",
"value": 23.05
},
{
"type": "CompletenessSpherical",
"value": 100.0
},
{
"type": "CompletenessEllipsoidal",
"value": 100.0
},
{
"type": "Redundancy",
"value": 7.18
},
{
"type": "CC(1/2)",
"value": 0.997
},
{
"type": "CompletenessAnoSpherical",
"value": 100.0
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 100.0
},
{
"type": "RedundancyAno",
"value": 3.76
},
{
"type": "CC(ano)",
"value": -0.166
},
{
"type": "SigAno",
"value": 0.720
}
]
},
{
"resolution_limits": [2.434,2.330],
"number_observations": 15719,
"number_observations_unique": 2177,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.0764
},
{
"type": "R(meas)",
"value": 0.0824
},
{
"type": "R(pim)",
"value": 0.0305
},
{
"type": "I/SigI",
"value": 20.89
},
{
"type": "CompletenessSpherical",
"value": 99.9
},
{
"type": "CompletenessEllipsoidal",
"value": 99.9
},
{
"type": "Redundancy",
"value": 7.22
},
{
"type": "CC(1/2)",
"value": 0.997
},
{
"type": "CompletenessAnoSpherical",
"value": 100.0
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 100.0
},
{
"type": "RedundancyAno",
"value": 3.77
},
{
"type": "CC(ano)",
"value": -0.145
},
{
"type": "SigAno",
"value": 0.715
}
]
},
{
"resolution_limits": [2.330,2.209],
"number_observations": 15677,
"number_observations_unique": 2178,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.0870
},
{
"type": "R(meas)",
"value": 0.0938
},
{
"type": "R(pim)",
"value": 0.0348
},
{
"type": "I/SigI",
"value": 18.60
},
{
"type": "CompletenessSpherical",
"value": 70.7
},
{
"type": "CompletenessEllipsoidal",
"value": 70.7
},
{
"type": "Redundancy",
"value": 7.20
},
{
"type": "CC(1/2)",
"value": 0.996
},
{
"type": "CompletenessAnoSpherical",
"value": 70.4
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 70.4
},
{
"type": "RedundancyAno",
"value": 3.76
},
{
"type": "CC(ano)",
"value": -0.150
},
{
"type": "SigAno",
"value": 0.702
}
]
},
{
"resolution_limits": [2.209,2.137],
"number_observations": 15830,
"number_observations_unique": 2178,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.0993
},
{
"type": "R(meas)",
"value": 0.1070
},
{
"type": "R(pim)",
"value": 0.0395
},
{
"type": "I/SigI",
"value": 16.66
},
{
"type": "CompletenessSpherical",
"value": 100.0
},
{
"type": "CompletenessEllipsoidal",
"value": 100.0
},
{
"type": "Redundancy",
"value": 7.27
},
{
"type": "CC(1/2)",
"value": 0.996
},
{
"type": "CompletenessAnoSpherical",
"value": 100.0
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 100.0
},
{
"type": "RedundancyAno",
"value": 3.78
},
{
"type": "CC(ano)",
"value": -0.147
},
{
"type": "SigAno",
"value": 0.686
}
]
},
{
"resolution_limits": [2.137,2.018],
"number_observations": 15684,
"number_observations_unique": 2176,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.1198
},
{
"type": "R(meas)",
"value": 0.1292
},
{
"type": "R(pim)",
"value": 0.0478
},
{
"type": "I/SigI",
"value": 13.97
},
{
"type": "CompletenessSpherical",
"value": 50.7
},
{
"type": "CompletenessEllipsoidal",
"value": 50.7
},
{
"type": "Redundancy",
"value": 7.21
},
{
"type": "CC(1/2)",
"value": 0.995
},
{
"type": "CompletenessAnoSpherical",
"value": 50.5
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 50.5
},
{
"type": "RedundancyAno",
"value": 3.76
},
{
"type": "CC(ano)",
"value": -0.059
},
{
"type": "SigAno",
"value": 0.712
}
]
},
{
"resolution_limits": [2.018,1.967],
"number_observations": 15931,
"number_observations_unique": 2177,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.1585
},
{
"type": "R(meas)",
"value": 0.1707
},
{
"type": "R(pim)",
"value": 0.0628
},
{
"type": "I/SigI",
"value": 11.14
},
{
"type": "CompletenessSpherical",
"value": 100.0
},
{
"type": "CompletenessEllipsoidal",
"value": 100.0
},
{
"type": "Redundancy",
"value": 7.32
},
{
"type": "CC(1/2)",
"value": 0.992
},
{
"type": "CompletenessAnoSpherical",
"value": 100.0
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 100.0
},
{
"type": "RedundancyAno",
"value": 3.79
},
{
"type": "CC(ano)",
"value": -0.032
},
{
"type": "SigAno",
"value": 0.698
}
]
},
{
"resolution_limits": [1.967,1.871],
"number_observations": 15219,
"number_observations_unique": 2179,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.2196
},
{
"type": "R(meas)",
"value": 0.2371
},
{
"type": "R(pim)",
"value": 0.0883
},
{
"type": "I/SigI",
"value": 8.19
},
{
"type": "CompletenessSpherical",
"value": 46.2
},
{
"type": "CompletenessEllipsoidal",
"value": 46.2
},
{
"type": "Redundancy",
"value": 6.98
},
{
"type": "CC(1/2)",
"value": 0.988
},
{
"type": "CompletenessAnoSpherical",
"value": 44.9
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 44.9
},
{
"type": "RedundancyAno",
"value": 3.70
},
{
"type": "CC(ano)",
"value": -0.025
},
{
"type": "SigAno",
"value": 0.689
}
]
},
{
"resolution_limits": [1.871,1.833],
"number_observations": 15923,
"number_observations_unique": 2175,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.3048
},
{
"type": "R(meas)",
"value": 0.3280
},
{
"type": "R(pim)",
"value": 0.1202
},
{
"type": "I/SigI",
"value": 6.58
},
{
"type": "CompletenessSpherical",
"value": 100.0
},
{
"type": "CompletenessEllipsoidal",
"value": 100.0
},
{
"type": "Redundancy",
"value": 7.32
},
{
"type": "CC(1/2)",
"value": 0.979
},
{
"type": "CompletenessAnoSpherical",
"value": 100.0
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 100.0
},
{
"type": "RedundancyAno",
"value": 3.78
},
{
"type": "CC(ano)",
"value": -0.030
},
{
"type": "SigAno",
"value": 0.668
}
]
},
{
"resolution_limits": [1.833,1.797],
"number_observations": 15939,
"number_observations_unique": 2180,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.3755
},
{
"type": "R(meas)",
"value": 0.4039
},
{
"type": "R(pim)",
"value": 0.1479
},
{
"type": "I/SigI",
"value": 5.51
},
{
"type": "CompletenessSpherical",
"value": 99.5
},
{
"type": "CompletenessEllipsoidal",
"value": 99.5
},
{
"type": "Redundancy",
"value": 7.31
},
{
"type": "CC(1/2)",
"value": 0.964
},
{
"type": "CompletenessAnoSpherical",
"value": 99.6
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 99.6
},
{
"type": "RedundancyAno",
"value": 3.78
},
{
"type": "CC(ano)",
"value": -0.008
},
{
"type": "SigAno",
"value": 0.659
}
]
},
{
"resolution_limits": [1.797,1.763],
"number_observations": 15536,
"number_observations_unique": 2176,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.4281
},
{
"type": "R(meas)",
"value": 0.4616
},
{
"type": "R(pim)",
"value": 0.1710
},
{
"type": "I/SigI",
"value": 4.88
},
{
"type": "CompletenessSpherical",
"value": 94.2
},
{
"type": "CompletenessEllipsoidal",
"value": 94.2
},
{
"type": "Redundancy",
"value": 7.14
},
{
"type": "CC(1/2)",
"value": 0.961
},
{
"type": "CompletenessAnoSpherical",
"value": 94.1
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 94.1
},
{
"type": "RedundancyAno",
"value": 3.69
},
{
"type": "CC(ano)",
"value": 0.008
},
{
"type": "SigAno",
"value": 0.647
}
]
},
{
"resolution_limits": [1.763,1.728],
"number_observations": 13171,
"number_observations_unique": 2178,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.4493
},
{
"type": "R(meas)",
"value": 0.4911
},
{
"type": "R(pim)",
"value": 0.1952
},
{
"type": "I/SigI",
"value": 4.08
},
{
"type": "CompletenessSpherical",
"value": 86.0
},
{
"type": "CompletenessEllipsoidal",
"value": 89.0
},
{
"type": "Redundancy",
"value": 6.05
},
{
"type": "CC(1/2)",
"value": 0.945
},
{
"type": "CompletenessAnoSpherical",
"value": 86.9
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 89.5
},
{
"type": "RedundancyAno",
"value": 3.10
},
{
"type": "CC(ano)",
"value": -0.024
},
{
"type": "SigAno",
"value": 0.634
}
]
},
{
"resolution_limits": [1.728,1.690],
"number_observations": 11908,
"number_observations_unique": 2176,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.4884
},
{
"type": "R(meas)",
"value": 0.5389
},
{
"type": "R(pim)",
"value": 0.2236
},
{
"type": "I/SigI",
"value": 3.41
},
{
"type": "CompletenessSpherical",
"value": 74.5
},
{
"type": "CompletenessEllipsoidal",
"value": 86.3
},
{
"type": "Redundancy",
"value": 5.47
},
{
"type": "CC(1/2)",
"value": 0.918
},
{
"type": "CompletenessAnoSpherical",
"value": 74.9
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 86.5
},
{
"type": "RedundancyAno",
"value": 2.80
},
{
"type": "CC(ano)",
"value": -0.023
},
{
"type": "SigAno",
"value": 0.627
}
]
},
{
"resolution_limits": [1.690,1.649],
"number_observations": 10942,
"number_observations_unique": 2179,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.5319
},
{
"type": "R(meas)",
"value": 0.5937
},
{
"type": "R(pim)",
"value": 0.2579
},
{
"type": "I/SigI",
"value": 2.90
},
{
"type": "CompletenessSpherical",
"value": 61.3
},
{
"type": "CompletenessEllipsoidal",
"value": 85.5
},
{
"type": "Redundancy",
"value": 5.02
},
{
"type": "CC(1/2)",
"value": 0.885
},
{
"type": "CompletenessAnoSpherical",
"value": 61.5
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 85.1
},
{
"type": "RedundancyAno",
"value": 2.57
},
{
"type": "CC(ano)",
"value": -0.006
},
{
"type": "SigAno",
"value": 0.638
}
]
},
{
"resolution_limits": [1.649,1.602],
"number_observations": 9409,
"number_observations_unique": 2177,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.6129
},
{
"type": "R(meas)",
"value": 0.6970
},
{
"type": "R(pim)",
"value": 0.3230
},
{
"type": "I/SigI",
"value": 2.19
},
{
"type": "CompletenessSpherical",
"value": 48.9
},
{
"type": "CompletenessEllipsoidal",
"value": 74.9
},
{
"type": "Redundancy",
"value": 4.32
},
{
"type": "CC(1/2)",
"value": 0.833
},
{
"type": "CompletenessAnoSpherical",
"value": 47.1
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 72.9
},
{
"type": "RedundancyAno",
"value": 2.27
},
{
"type": "CC(ano)",
"value": -0.036
},
{
"type": "SigAno",
"value": 0.621
}
]
}
]
}