Raw JSON data
{
"mxlims_type": "ReflectionSet",
"version": "0.2.3",
"uuid": "e95f29bda77aba0d8a9dd525b8232480",
"space_group_name": "P 21 21 21",
"unit_cell": {
"a": 34.462,
"b": 57.564,
"c": 61.092,
"alpha": 90.0,
"beta": 90.0,
"gamma": 90.0
},
"wavelengths": [0.88600],
"diffraction_limits_estimated": {
"eigenvalues": [1.29300, 1.30000, 1.33200],
"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": [30.016,1.400],
"number_observations": 160694,
"number_observations_unique": 24530,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.0878
},
{
"type": "R(meas)",
"value": 0.0958
},
{
"type": "R(pim)",
"value": 0.0375
},
{
"type": "I/SigI",
"value": 11.37
},
{
"type": "CompletenessSpherical",
"value": 99.7
},
{
"type": "CompletenessEllipsoidal",
"value": 99.7
},
{
"type": "Redundancy",
"value": 6.55
},
{
"type": "CC(1/2)",
"value": 0.986
},
{
"type": "CompletenessAnoSpherical",
"value": 99.4
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 99.4
},
{
"type": "RedundancyAno",
"value": 3.51
},
{
"type": "CC(ano)",
"value": -0.065
},
{
"type": "SigAno",
"value": 0.789
}
]
},
"refln_shells": [
{
"resolution_limits": [30.016,3.929],
"number_observations": 7687,
"number_observations_unique": 1227,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.0695
},
{
"type": "R(meas)",
"value": 0.0765
},
{
"type": "R(pim)",
"value": 0.0307
},
{
"type": "I/SigI",
"value": 15.01
},
{
"type": "CompletenessSpherical",
"value": 99.8
},
{
"type": "CompletenessEllipsoidal",
"value": 99.8
},
{
"type": "Redundancy",
"value": 6.26
},
{
"type": "CC(1/2)",
"value": 0.971
},
{
"type": "CompletenessAnoSpherical",
"value": 99.5
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 99.5
},
{
"type": "RedundancyAno",
"value": 3.73
},
{
"type": "CC(ano)",
"value": -0.063
},
{
"type": "SigAno",
"value": 0.418
}
]
},
{
"resolution_limits": [3.929,3.086],
"number_observations": 7821,
"number_observations_unique": 1226,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.0728
},
{
"type": "R(meas)",
"value": 0.0792
},
{
"type": "R(pim)",
"value": 0.0308
},
{
"type": "I/SigI",
"value": 15.12
},
{
"type": "CompletenessSpherical",
"value": 100.0
},
{
"type": "CompletenessEllipsoidal",
"value": 100.0
},
{
"type": "Redundancy",
"value": 6.38
},
{
"type": "CC(1/2)",
"value": 0.993
},
{
"type": "CompletenessAnoSpherical",
"value": 100.0
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 100.0
},
{
"type": "RedundancyAno",
"value": 3.54
},
{
"type": "CC(ano)",
"value": -0.069
},
{
"type": "SigAno",
"value": 0.487
}
]
},
{
"resolution_limits": [3.086,2.683],
"number_observations": 7270,
"number_observations_unique": 1227,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.0844
},
{
"type": "R(meas)",
"value": 0.0927
},
{
"type": "R(pim)",
"value": 0.0375
},
{
"type": "I/SigI",
"value": 14.26
},
{
"type": "CompletenessSpherical",
"value": 100.0
},
{
"type": "CompletenessEllipsoidal",
"value": 100.0
},
{
"type": "Redundancy",
"value": 5.93
},
{
"type": "CC(1/2)",
"value": 0.990
},
{
"type": "CompletenessAnoSpherical",
"value": 99.9
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 99.9
},
{
"type": "RedundancyAno",
"value": 3.24
},
{
"type": "CC(ano)",
"value": -0.209
},
{
"type": "SigAno",
"value": 0.598
}
]
},
{
"resolution_limits": [2.683,2.431],
"number_observations": 8019,
"number_observations_unique": 1226,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.0878
},
{
"type": "R(meas)",
"value": 0.0955
},
{
"type": "R(pim)",
"value": 0.0371
},
{
"type": "I/SigI",
"value": 14.60
},
{
"type": "CompletenessSpherical",
"value": 100.0
},
{
"type": "CompletenessEllipsoidal",
"value": 100.0
},
{
"type": "Redundancy",
"value": 6.54
},
{
"type": "CC(1/2)",
"value": 0.992
},
{
"type": "CompletenessAnoSpherical",
"value": 100.0
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 100.0
},
{
"type": "RedundancyAno",
"value": 3.55
},
{
"type": "CC(ano)",
"value": 0.007
},
{
"type": "SigAno",
"value": 0.621
}
]
},
{
"resolution_limits": [2.431,2.251],
"number_observations": 8287,
"number_observations_unique": 1227,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.0900
},
{
"type": "R(meas)",
"value": 0.0977
},
{
"type": "R(pim)",
"value": 0.0374
},
{
"type": "I/SigI",
"value": 14.69
},
{
"type": "CompletenessSpherical",
"value": 100.0
},
{
"type": "CompletenessEllipsoidal",
"value": 100.0
},
{
"type": "Redundancy",
"value": 6.75
},
{
"type": "CC(1/2)",
"value": 0.990
},
{
"type": "CompletenessAnoSpherical",
"value": 100.0
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 100.0
},
{
"type": "RedundancyAno",
"value": 3.62
},
{
"type": "CC(ano)",
"value": 0.034
},
{
"type": "SigAno",
"value": 0.650
}
]
},
{
"resolution_limits": [2.251,2.115],
"number_observations": 8357,
"number_observations_unique": 1226,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.0941
},
{
"type": "R(meas)",
"value": 0.1022
},
{
"type": "R(pim)",
"value": 0.0393
},
{
"type": "I/SigI",
"value": 14.62
},
{
"type": "CompletenessSpherical",
"value": 100.0
},
{
"type": "CompletenessEllipsoidal",
"value": 100.0
},
{
"type": "Redundancy",
"value": 6.82
},
{
"type": "CC(1/2)",
"value": 0.987
},
{
"type": "CompletenessAnoSpherical",
"value": 100.0
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 100.0
},
{
"type": "RedundancyAno",
"value": 3.65
},
{
"type": "CC(ano)",
"value": 0.033
},
{
"type": "SigAno",
"value": 0.618
}
]
},
{
"resolution_limits": [2.115,2.005],
"number_observations": 8504,
"number_observations_unique": 1227,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.0953
},
{
"type": "R(meas)",
"value": 0.1031
},
{
"type": "R(pim)",
"value": 0.0388
},
{
"type": "I/SigI",
"value": 14.41
},
{
"type": "CompletenessSpherical",
"value": 100.0
},
{
"type": "CompletenessEllipsoidal",
"value": 100.0
},
{
"type": "Redundancy",
"value": 6.93
},
{
"type": "CC(1/2)",
"value": 0.992
},
{
"type": "CompletenessAnoSpherical",
"value": 100.0
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 100.0
},
{
"type": "RedundancyAno",
"value": 3.69
},
{
"type": "CC(ano)",
"value": -0.048
},
{
"type": "SigAno",
"value": 0.656
}
]
},
{
"resolution_limits": [2.005,1.915],
"number_observations": 8566,
"number_observations_unique": 1226,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.1003
},
{
"type": "R(meas)",
"value": 0.1085
},
{
"type": "R(pim)",
"value": 0.0410
},
{
"type": "I/SigI",
"value": 13.80
},
{
"type": "CompletenessSpherical",
"value": 100.0
},
{
"type": "CompletenessEllipsoidal",
"value": 100.0
},
{
"type": "Redundancy",
"value": 6.99
},
{
"type": "CC(1/2)",
"value": 0.990
},
{
"type": "CompletenessAnoSpherical",
"value": 100.0
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 100.0
},
{
"type": "RedundancyAno",
"value": 3.71
},
{
"type": "CC(ano)",
"value": 0.048
},
{
"type": "SigAno",
"value": 0.719
}
]
},
{
"resolution_limits": [1.915,1.840],
"number_observations": 8541,
"number_observations_unique": 1227,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.1097
},
{
"type": "R(meas)",
"value": 0.1188
},
{
"type": "R(pim)",
"value": 0.0451
},
{
"type": "I/SigI",
"value": 13.02
},
{
"type": "CompletenessSpherical",
"value": 100.0
},
{
"type": "CompletenessEllipsoidal",
"value": 100.0
},
{
"type": "Redundancy",
"value": 6.96
},
{
"type": "CC(1/2)",
"value": 0.989
},
{
"type": "CompletenessAnoSpherical",
"value": 100.0
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 100.0
},
{
"type": "RedundancyAno",
"value": 3.71
},
{
"type": "CC(ano)",
"value": -0.059
},
{
"type": "SigAno",
"value": 0.739
}
]
},
{
"resolution_limits": [1.840,1.775],
"number_observations": 8484,
"number_observations_unique": 1226,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.1197
},
{
"type": "R(meas)",
"value": 0.1298
},
{
"type": "R(pim)",
"value": 0.0494
},
{
"type": "I/SigI",
"value": 12.30
},
{
"type": "CompletenessSpherical",
"value": 100.0
},
{
"type": "CompletenessEllipsoidal",
"value": 100.0
},
{
"type": "Redundancy",
"value": 6.92
},
{
"type": "CC(1/2)",
"value": 0.988
},
{
"type": "CompletenessAnoSpherical",
"value": 100.0
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 100.0
},
{
"type": "RedundancyAno",
"value": 3.67
},
{
"type": "CC(ano)",
"value": -0.039
},
{
"type": "SigAno",
"value": 0.807
}
]
},
{
"resolution_limits": [1.775,1.718],
"number_observations": 7735,
"number_observations_unique": 1227,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.1352
},
{
"type": "R(meas)",
"value": 0.1474
},
{
"type": "R(pim)",
"value": 0.0580
},
{
"type": "I/SigI",
"value": 11.12
},
{
"type": "CompletenessSpherical",
"value": 100.0
},
{
"type": "CompletenessEllipsoidal",
"value": 100.0
},
{
"type": "Redundancy",
"value": 6.30
},
{
"type": "CC(1/2)",
"value": 0.985
},
{
"type": "CompletenessAnoSpherical",
"value": 99.9
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 99.9
},
{
"type": "RedundancyAno",
"value": 3.31
},
{
"type": "CC(ano)",
"value": -0.035
},
{
"type": "SigAno",
"value": 0.824
}
]
},
{
"resolution_limits": [1.718,1.668],
"number_observations": 7608,
"number_observations_unique": 1226,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.1435
},
{
"type": "R(meas)",
"value": 0.1568
},
{
"type": "R(pim)",
"value": 0.0622
},
{
"type": "I/SigI",
"value": 10.36
},
{
"type": "CompletenessSpherical",
"value": 100.0
},
{
"type": "CompletenessEllipsoidal",
"value": 100.0
},
{
"type": "Redundancy",
"value": 6.21
},
{
"type": "CC(1/2)",
"value": 0.984
},
{
"type": "CompletenessAnoSpherical",
"value": 99.7
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 99.7
},
{
"type": "RedundancyAno",
"value": 3.29
},
{
"type": "CC(ano)",
"value": 0.029
},
{
"type": "SigAno",
"value": 0.845
}
]
},
{
"resolution_limits": [1.668,1.623],
"number_observations": 7474,
"number_observations_unique": 1227,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.1618
},
{
"type": "R(meas)",
"value": 0.1769
},
{
"type": "R(pim)",
"value": 0.0706
},
{
"type": "I/SigI",
"value": 9.59
},
{
"type": "CompletenessSpherical",
"value": 100.0
},
{
"type": "CompletenessEllipsoidal",
"value": 100.0
},
{
"type": "Redundancy",
"value": 6.09
},
{
"type": "CC(1/2)",
"value": 0.983
},
{
"type": "CompletenessAnoSpherical",
"value": 99.9
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 99.9
},
{
"type": "RedundancyAno",
"value": 3.22
},
{
"type": "CC(ano)",
"value": 0.008
},
{
"type": "SigAno",
"value": 0.903
}
]
},
{
"resolution_limits": [1.623,1.583],
"number_observations": 7928,
"number_observations_unique": 1226,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.1705
},
{
"type": "R(meas)",
"value": 0.1858
},
{
"type": "R(pim)",
"value": 0.0725
},
{
"type": "I/SigI",
"value": 9.73
},
{
"type": "CompletenessSpherical",
"value": 100.0
},
{
"type": "CompletenessEllipsoidal",
"value": 100.0
},
{
"type": "Redundancy",
"value": 6.47
},
{
"type": "CC(1/2)",
"value": 0.976
},
{
"type": "CompletenessAnoSpherical",
"value": 99.7
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 99.7
},
{
"type": "RedundancyAno",
"value": 3.41
},
{
"type": "CC(ano)",
"value": -0.025
},
{
"type": "SigAno",
"value": 0.921
}
]
},
{
"resolution_limits": [1.583,1.546],
"number_observations": 7988,
"number_observations_unique": 1227,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.1935
},
{
"type": "R(meas)",
"value": 0.2105
},
{
"type": "R(pim)",
"value": 0.0817
},
{
"type": "I/SigI",
"value": 8.83
},
{
"type": "CompletenessSpherical",
"value": 100.0
},
{
"type": "CompletenessEllipsoidal",
"value": 100.0
},
{
"type": "Redundancy",
"value": 6.51
},
{
"type": "CC(1/2)",
"value": 0.973
},
{
"type": "CompletenessAnoSpherical",
"value": 99.8
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 99.8
},
{
"type": "RedundancyAno",
"value": 3.44
},
{
"type": "CC(ano)",
"value": 0.067
},
{
"type": "SigAno",
"value": 0.947
}
]
},
{
"resolution_limits": [1.546,1.512],
"number_observations": 8065,
"number_observations_unique": 1226,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.2117
},
{
"type": "R(meas)",
"value": 0.2302
},
{
"type": "R(pim)",
"value": 0.0890
},
{
"type": "I/SigI",
"value": 8.48
},
{
"type": "CompletenessSpherical",
"value": 100.0
},
{
"type": "CompletenessEllipsoidal",
"value": 100.0
},
{
"type": "Redundancy",
"value": 6.58
},
{
"type": "CC(1/2)",
"value": 0.974
},
{
"type": "CompletenessAnoSpherical",
"value": 100.0
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 100.0
},
{
"type": "RedundancyAno",
"value": 3.45
},
{
"type": "CC(ano)",
"value": -0.072
},
{
"type": "SigAno",
"value": 0.928
}
]
},
{
"resolution_limits": [1.512,1.481],
"number_observations": 8166,
"number_observations_unique": 1227,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.2442
},
{
"type": "R(meas)",
"value": 0.2652
},
{
"type": "R(pim)",
"value": 0.1020
},
{
"type": "I/SigI",
"value": 7.92
},
{
"type": "CompletenessSpherical",
"value": 100.0
},
{
"type": "CompletenessEllipsoidal",
"value": 100.0
},
{
"type": "Redundancy",
"value": 6.66
},
{
"type": "CC(1/2)",
"value": 0.962
},
{
"type": "CompletenessAnoSpherical",
"value": 100.0
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 100.0
},
{
"type": "RedundancyAno",
"value": 3.49
},
{
"type": "CC(ano)",
"value": -0.058
},
{
"type": "SigAno",
"value": 0.971
}
]
},
{
"resolution_limits": [1.481,1.453],
"number_observations": 8244,
"number_observations_unique": 1226,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.2739
},
{
"type": "R(meas)",
"value": 0.2971
},
{
"type": "R(pim)",
"value": 0.1137
},
{
"type": "I/SigI",
"value": 7.11
},
{
"type": "CompletenessSpherical",
"value": 100.0
},
{
"type": "CompletenessEllipsoidal",
"value": 100.0
},
{
"type": "Redundancy",
"value": 6.72
},
{
"type": "CC(1/2)",
"value": 0.966
},
{
"type": "CompletenessAnoSpherical",
"value": 100.0
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 100.0
},
{
"type": "RedundancyAno",
"value": 3.52
},
{
"type": "CC(ano)",
"value": -0.059
},
{
"type": "SigAno",
"value": 0.970
}
]
},
{
"resolution_limits": [1.453,1.426],
"number_observations": 8195,
"number_observations_unique": 1227,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.2958
},
{
"type": "R(meas)",
"value": 0.3212
},
{
"type": "R(pim)",
"value": 0.1233
},
{
"type": "I/SigI",
"value": 6.70
},
{
"type": "CompletenessSpherical",
"value": 100.0
},
{
"type": "CompletenessEllipsoidal",
"value": 100.0
},
{
"type": "Redundancy",
"value": 6.68
},
{
"type": "CC(1/2)",
"value": 0.955
},
{
"type": "CompletenessAnoSpherical",
"value": 100.0
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 100.0
},
{
"type": "RedundancyAno",
"value": 3.51
},
{
"type": "CC(ano)",
"value": 0.101
},
{
"type": "SigAno",
"value": 1.021
}
]
},
{
"resolution_limits": [1.426,1.400],
"number_observations": 7755,
"number_observations_unique": 1226,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.3575
},
{
"type": "R(meas)",
"value": 0.3886
},
{
"type": "R(pim)",
"value": 0.1499
},
{
"type": "I/SigI",
"value": 5.75
},
{
"type": "CompletenessSpherical",
"value": 94.8
},
{
"type": "CompletenessEllipsoidal",
"value": 94.8
},
{
"type": "Redundancy",
"value": 6.33
},
{
"type": "CC(1/2)",
"value": 0.922
},
{
"type": "CompletenessAnoSpherical",
"value": 90.5
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 90.5
},
{
"type": "RedundancyAno",
"value": 3.43
},
{
"type": "CC(ano)",
"value": -0.027
},
{
"type": "SigAno",
"value": 0.988
}
]
}
]
}