Raw JSON data
{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "17fdf1f1b3c70ced630eed1f3683c2e1",
"space_group_name": "P 1 21 1",
"unit_cell": {
"a": 40.937,
"b": 162.082,
"c": 139.014,
"alpha": 90.00,
"beta": 98.05,
"gamma": 90.00
},
"wavelengths": [1.04500],
"diffraction_limits_estimated": {
"eigenvalues": [3.18600, 3.84200, 3.78200],
"eigenvectors": [
[0.93564, 0.00000, -0.35302],
[0.00000, 1.00000, 0.00000],
[0.35302, 0.00000, 0.93564]
]
},
"anisotropic_diffraction": true,
"overall_refln_statistics": {
"resolution_limits": [137.644,3.192],
"number_observations": 127817,
"number_observations_unique": 18205,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.5210
},
{
"type": "R(meas)",
"value": 0.5634
},
{
"type": "R(pim)",
"value": 0.2122
},
{
"type": "I/SigI",
"value": 4.10
},
{
"type": "CompletenessSpherical",
"value": 61.0
},
{
"type": "CompletenessEllipsoidal",
"value": 86.4
},
{
"type": "Redundancy",
"value": 7.02
},
{
"type": "CC(1/2)",
"value": 0.929
},
{
"type": "CompletenessAnoSpherical",
"value": 60.4
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 86.0
},
{
"type": "RedundancyAno",
"value": 3.59
},
{
"type": "CC(ano)",
"value": 0.000
},
{
"type": "SigAno",
"value": 0.793
}
]
},
"refln_shells": [
{
"resolution_limits": [137.644,10.268],
"number_observations": 6486,
"number_observations_unique": 909,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.1226
},
{
"type": "R(meas)",
"value": 0.1323
},
{
"type": "R(pim)",
"value": 0.0492
},
{
"type": "I/SigI",
"value": 11.31
},
{
"type": "CompletenessSpherical",
"value": 99.6
},
{
"type": "CompletenessEllipsoidal",
"value": 99.6
},
{
"type": "Redundancy",
"value": 7.14
},
{
"type": "CC(1/2)",
"value": 0.988
},
{
"type": "CompletenessAnoSpherical",
"value": 99.9
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 99.9
},
{
"type": "RedundancyAno",
"value": 3.74
},
{
"type": "CC(ano)",
"value": -0.016
},
{
"type": "SigAno",
"value": 0.727
}
]
},
{
"resolution_limits": [10.268,8.140],
"number_observations": 6862,
"number_observations_unique": 912,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.1584
},
{
"type": "R(meas)",
"value": 0.1702
},
{
"type": "R(pim)",
"value": 0.0618
},
{
"type": "I/SigI",
"value": 9.43
},
{
"type": "CompletenessSpherical",
"value": 99.9
},
{
"type": "CompletenessEllipsoidal",
"value": 99.9
},
{
"type": "Redundancy",
"value": 7.52
},
{
"type": "CC(1/2)",
"value": 0.989
},
{
"type": "CompletenessAnoSpherical",
"value": 99.9
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 99.9
},
{
"type": "RedundancyAno",
"value": 3.88
},
{
"type": "CC(ano)",
"value": -0.016
},
{
"type": "SigAno",
"value": 0.793
}
]
},
{
"resolution_limits": [8.140,7.122],
"number_observations": 6842,
"number_observations_unique": 910,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.2773
},
{
"type": "R(meas)",
"value": 0.2979
},
{
"type": "R(pim)",
"value": 0.1084
},
{
"type": "I/SigI",
"value": 6.18
},
{
"type": "CompletenessSpherical",
"value": 99.8
},
{
"type": "CompletenessEllipsoidal",
"value": 99.8
},
{
"type": "Redundancy",
"value": 7.52
},
{
"type": "CC(1/2)",
"value": 0.965
},
{
"type": "CompletenessAnoSpherical",
"value": 99.8
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 99.8
},
{
"type": "RedundancyAno",
"value": 3.85
},
{
"type": "CC(ano)",
"value": 0.005
},
{
"type": "SigAno",
"value": 0.772
}
]
},
{
"resolution_limits": [7.122,6.470],
"number_observations": 6936,
"number_observations_unique": 909,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.4069
},
{
"type": "R(meas)",
"value": 0.4365
},
{
"type": "R(pim)",
"value": 0.1576
},
{
"type": "I/SigI",
"value": 4.67
},
{
"type": "CompletenessSpherical",
"value": 99.7
},
{
"type": "CompletenessEllipsoidal",
"value": 99.7
},
{
"type": "Redundancy",
"value": 7.63
},
{
"type": "CC(1/2)",
"value": 0.939
},
{
"type": "CompletenessAnoSpherical",
"value": 99.8
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 99.8
},
{
"type": "RedundancyAno",
"value": 3.90
},
{
"type": "CC(ano)",
"value": -0.025
},
{
"type": "SigAno",
"value": 0.809
}
]
},
{
"resolution_limits": [6.470,5.988],
"number_observations": 7038,
"number_observations_unique": 911,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.4462
},
{
"type": "R(meas)",
"value": 0.4783
},
{
"type": "R(pim)",
"value": 0.1718
},
{
"type": "I/SigI",
"value": 4.48
},
{
"type": "CompletenessSpherical",
"value": 99.8
},
{
"type": "CompletenessEllipsoidal",
"value": 99.8
},
{
"type": "Redundancy",
"value": 7.73
},
{
"type": "CC(1/2)",
"value": 0.922
},
{
"type": "CompletenessAnoSpherical",
"value": 99.9
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 99.9
},
{
"type": "RedundancyAno",
"value": 3.93
},
{
"type": "CC(ano)",
"value": -0.017
},
{
"type": "SigAno",
"value": 0.827
}
]
},
{
"resolution_limits": [5.988,5.640],
"number_observations": 7036,
"number_observations_unique": 911,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.4834
},
{
"type": "R(meas)",
"value": 0.5181
},
{
"type": "R(pim)",
"value": 0.1859
},
{
"type": "I/SigI",
"value": 4.27
},
{
"type": "CompletenessSpherical",
"value": 99.8
},
{
"type": "CompletenessEllipsoidal",
"value": 99.8
},
{
"type": "Redundancy",
"value": 7.72
},
{
"type": "CC(1/2)",
"value": 0.918
},
{
"type": "CompletenessAnoSpherical",
"value": 99.9
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 99.9
},
{
"type": "RedundancyAno",
"value": 3.94
},
{
"type": "CC(ano)",
"value": 0.021
},
{
"type": "SigAno",
"value": 0.804
}
]
},
{
"resolution_limits": [5.640,5.352],
"number_observations": 6839,
"number_observations_unique": 910,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.4345
},
{
"type": "R(meas)",
"value": 0.4668
},
{
"type": "R(pim)",
"value": 0.1696
},
{
"type": "I/SigI",
"value": 4.33
},
{
"type": "CompletenessSpherical",
"value": 99.2
},
{
"type": "CompletenessEllipsoidal",
"value": 99.2
},
{
"type": "Redundancy",
"value": 7.52
},
{
"type": "CC(1/2)",
"value": 0.940
},
{
"type": "CompletenessAnoSpherical",
"value": 99.4
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 99.4
},
{
"type": "RedundancyAno",
"value": 3.82
},
{
"type": "CC(ano)",
"value": 0.004
},
{
"type": "SigAno",
"value": 0.806
}
]
},
{
"resolution_limits": [5.352,5.110],
"number_observations": 6025,
"number_observations_unique": 909,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.4369
},
{
"type": "R(meas)",
"value": 0.4757
},
{
"type": "R(pim)",
"value": 0.1848
},
{
"type": "I/SigI",
"value": 4.16
},
{
"type": "CompletenessSpherical",
"value": 99.9
},
{
"type": "CompletenessEllipsoidal",
"value": 99.9
},
{
"type": "Redundancy",
"value": 6.63
},
{
"type": "CC(1/2)",
"value": 0.912
},
{
"type": "CompletenessAnoSpherical",
"value": 100.0
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 100.0
},
{
"type": "RedundancyAno",
"value": 3.36
},
{
"type": "CC(ano)",
"value": -0.067
},
{
"type": "SigAno",
"value": 0.777
}
]
},
{
"resolution_limits": [5.110,4.919],
"number_observations": 5864,
"number_observations_unique": 911,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.4652
},
{
"type": "R(meas)",
"value": 0.5076
},
{
"type": "R(pim)",
"value": 0.1999
},
{
"type": "I/SigI",
"value": 4.03
},
{
"type": "CompletenessSpherical",
"value": 99.5
},
{
"type": "CompletenessEllipsoidal",
"value": 99.5
},
{
"type": "Redundancy",
"value": 6.44
},
{
"type": "CC(1/2)",
"value": 0.910
},
{
"type": "CompletenessAnoSpherical",
"value": 99.5
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 99.5
},
{
"type": "RedundancyAno",
"value": 3.27
},
{
"type": "CC(ano)",
"value": -0.105
},
{
"type": "SigAno",
"value": 0.783
}
]
},
{
"resolution_limits": [4.919,4.749],
"number_observations": 5465,
"number_observations_unique": 911,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.4594
},
{
"type": "R(meas)",
"value": 0.5053
},
{
"type": "R(pim)",
"value": 0.2061
},
{
"type": "I/SigI",
"value": 3.83
},
{
"type": "CompletenessSpherical",
"value": 99.1
},
{
"type": "CompletenessEllipsoidal",
"value": 99.1
},
{
"type": "Redundancy",
"value": 6.00
},
{
"type": "CC(1/2)",
"value": 0.894
},
{
"type": "CompletenessAnoSpherical",
"value": 99.2
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 99.2
},
{
"type": "RedundancyAno",
"value": 3.04
},
{
"type": "CC(ano)",
"value": 0.021
},
{
"type": "SigAno",
"value": 0.786
}
]
},
{
"resolution_limits": [4.749,4.595],
"number_observations": 5680,
"number_observations_unique": 909,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.5270
},
{
"type": "R(meas)",
"value": 0.5761
},
{
"type": "R(pim)",
"value": 0.2292
},
{
"type": "I/SigI",
"value": 3.57
},
{
"type": "CompletenessSpherical",
"value": 99.9
},
{
"type": "CompletenessEllipsoidal",
"value": 99.9
},
{
"type": "Redundancy",
"value": 6.25
},
{
"type": "CC(1/2)",
"value": 0.889
},
{
"type": "CompletenessAnoSpherical",
"value": 99.8
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 99.8
},
{
"type": "RedundancyAno",
"value": 3.17
},
{
"type": "CC(ano)",
"value": 0.007
},
{
"type": "SigAno",
"value": 0.786
}
]
},
{
"resolution_limits": [4.595,4.467],
"number_observations": 6118,
"number_observations_unique": 910,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.5586
},
{
"type": "R(meas)",
"value": 0.6065
},
{
"type": "R(pim)",
"value": 0.2334
},
{
"type": "I/SigI",
"value": 3.70
},
{
"type": "CompletenessSpherical",
"value": 99.9
},
{
"type": "CompletenessEllipsoidal",
"value": 99.9
},
{
"type": "Redundancy",
"value": 6.72
},
{
"type": "CC(1/2)",
"value": 0.886
},
{
"type": "CompletenessAnoSpherical",
"value": 99.9
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 99.9
},
{
"type": "RedundancyAno",
"value": 3.42
},
{
"type": "CC(ano)",
"value": -0.034
},
{
"type": "SigAno",
"value": 0.826
}
]
},
{
"resolution_limits": [4.467,4.347],
"number_observations": 6260,
"number_observations_unique": 910,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.6497
},
{
"type": "R(meas)",
"value": 0.7033
},
{
"type": "R(pim)",
"value": 0.2669
},
{
"type": "I/SigI",
"value": 3.28
},
{
"type": "CompletenessSpherical",
"value": 99.0
},
{
"type": "CompletenessEllipsoidal",
"value": 99.0
},
{
"type": "Redundancy",
"value": 6.88
},
{
"type": "CC(1/2)",
"value": 0.874
},
{
"type": "CompletenessAnoSpherical",
"value": 99.2
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 99.2
},
{
"type": "RedundancyAno",
"value": 3.48
},
{
"type": "CC(ano)",
"value": -0.057
},
{
"type": "SigAno",
"value": 0.786
}
]
},
{
"resolution_limits": [4.347,4.241],
"number_observations": 6403,
"number_observations_unique": 912,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.7153
},
{
"type": "R(meas)",
"value": 0.7730
},
{
"type": "R(pim)",
"value": 0.2907
},
{
"type": "I/SigI",
"value": 3.09
},
{
"type": "CompletenessSpherical",
"value": 99.0
},
{
"type": "CompletenessEllipsoidal",
"value": 99.0
},
{
"type": "Redundancy",
"value": 7.02
},
{
"type": "CC(1/2)",
"value": 0.847
},
{
"type": "CompletenessAnoSpherical",
"value": 99.0
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 99.0
},
{
"type": "RedundancyAno",
"value": 3.56
},
{
"type": "CC(ano)",
"value": 0.045
},
{
"type": "SigAno",
"value": 0.813
}
]
},
{
"resolution_limits": [4.241,4.141],
"number_observations": 6419,
"number_observations_unique": 909,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.8727
},
{
"type": "R(meas)",
"value": 0.9427
},
{
"type": "R(pim)",
"value": 0.3533
},
{
"type": "I/SigI",
"value": 2.61
},
{
"type": "CompletenessSpherical",
"value": 99.2
},
{
"type": "CompletenessEllipsoidal",
"value": 99.2
},
{
"type": "Redundancy",
"value": 7.06
},
{
"type": "CC(1/2)",
"value": 0.812
},
{
"type": "CompletenessAnoSpherical",
"value": 99.4
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 99.4
},
{
"type": "RedundancyAno",
"value": 3.57
},
{
"type": "CC(ano)",
"value": -0.025
},
{
"type": "SigAno",
"value": 0.795
}
]
},
{
"resolution_limits": [4.141,4.052],
"number_observations": 6552,
"number_observations_unique": 910,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.1004
},
{
"type": "R(meas)",
"value": 1.1864
},
{
"type": "R(pim)",
"value": 0.4404
},
{
"type": "I/SigI",
"value": 2.17
},
{
"type": "CompletenessSpherical",
"value": 99.2
},
{
"type": "CompletenessEllipsoidal",
"value": 99.2
},
{
"type": "Redundancy",
"value": 7.20
},
{
"type": "CC(1/2)",
"value": 0.717
},
{
"type": "CompletenessAnoSpherical",
"value": 99.4
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 99.4
},
{
"type": "RedundancyAno",
"value": 3.65
},
{
"type": "CC(ano)",
"value": 0.020
},
{
"type": "SigAno",
"value": 0.801
}
]
},
{
"resolution_limits": [4.052,3.970],
"number_observations": 6592,
"number_observations_unique": 910,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.1982
},
{
"type": "R(meas)",
"value": 1.2911
},
{
"type": "R(pim)",
"value": 0.4776
},
{
"type": "I/SigI",
"value": 2.04
},
{
"type": "CompletenessSpherical",
"value": 97.5
},
{
"type": "CompletenessEllipsoidal",
"value": 97.5
},
{
"type": "Redundancy",
"value": 7.24
},
{
"type": "CC(1/2)",
"value": 0.656
},
{
"type": "CompletenessAnoSpherical",
"value": 98.0
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 98.0
},
{
"type": "RedundancyAno",
"value": 3.66
},
{
"type": "CC(ano)",
"value": 0.046
},
{
"type": "SigAno",
"value": 0.792
}
]
},
{
"resolution_limits": [3.970,3.834],
"number_observations": 5772,
"number_observations_unique": 913,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.3357
},
{
"type": "R(meas)",
"value": 1.4505
},
{
"type": "R(pim)",
"value": 0.5567
},
{
"type": "I/SigI",
"value": 1.56
},
{
"type": "CompletenessSpherical",
"value": 53.2
},
{
"type": "CompletenessEllipsoidal",
"value": 53.3
},
{
"type": "Redundancy",
"value": 6.32
},
{
"type": "CC(1/2)",
"value": 0.630
},
{
"type": "CompletenessAnoSpherical",
"value": 50.1
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 50.2
},
{
"type": "RedundancyAno",
"value": 3.36
},
{
"type": "CC(ano)",
"value": -0.003
},
{
"type": "SigAno",
"value": 0.786
}
]
},
{
"resolution_limits": [3.834,3.705],
"number_observations": 6457,
"number_observations_unique": 908,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.4650
},
{
"type": "R(meas)",
"value": 1.5804
},
{
"type": "R(pim)",
"value": 0.5883
},
{
"type": "I/SigI",
"value": 1.64
},
{
"type": "CompletenessSpherical",
"value": 49.7
},
{
"type": "CompletenessEllipsoidal",
"value": 65.0
},
{
"type": "Redundancy",
"value": 7.11
},
{
"type": "CC(1/2)",
"value": 0.541
},
{
"type": "CompletenessAnoSpherical",
"value": 49.3
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 64.6
},
{
"type": "RedundancyAno",
"value": 3.61
},
{
"type": "CC(ano)",
"value": 0.073
},
{
"type": "SigAno",
"value": 0.813
}
]
},
{
"resolution_limits": [3.705,3.192],
"number_observations": 6171,
"number_observations_unique": 911,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.3761
},
{
"type": "R(meas)",
"value": 1.4874
},
{
"type": "R(pim)",
"value": 0.5574
},
{
"type": "I/SigI",
"value": 1.64
},
{
"type": "CompletenessSpherical",
"value": 8.5
},
{
"type": "CompletenessEllipsoidal",
"value": 37.7
},
{
"type": "Redundancy",
"value": 6.77
},
{
"type": "CC(1/2)",
"value": 0.552
},
{
"type": "CompletenessAnoSpherical",
"value": 8.1
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 36.6
},
{
"type": "RedundancyAno",
"value": 3.55
},
{
"type": "CC(ano)",
"value": -0.018
},
{
"type": "SigAno",
"value": 0.782
}
]
}
]
}