{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "10d174fb819d43722772549e0e04005d",
"space_group_name": "P 1 21 1",
"unit_cell": {
"a": 95.635,
"b": 83.064,
"c": 126.258,
"alpha": 90.00,
"beta": 111.66,
"gamma": 90.00
},
"wavelengths": [0.98013],
"diffraction_limits_estimated": {
"eigenvalues": [1.54400, 1.69700, 1.70200],
"eigenvectors": [
[0.99027, 0.00000, 0.13941],
[0.00000, 1.00000, 0.00000],
[-0.13941, 0.00000, 0.99027]
]
},
"signal_type": "local <I/sigmaI>",
"signal_cutoff": 1.20,
"anisotropic_diffraction": true,
"overall_refln_statistics": {
"resolution_limits": [117.345,1.544],
"number_observations": 1487808,
"number_observations_unique": 211264,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.0672
},
{
"type": "R(meas)",
"value": 0.0726
},
{
"type": "R(pim)",
"value": 0.0272
},
{
"type": "I/SigI",
"value": 12.57
},
{
"type": "CompletenessSpherical",
"value": 78.6
},
{
"type": "CompletenessEllipsoidal",
"value": 94.7
},
{
"type": "Redundancy",
"value": 7.04
},
{
"type": "CC(1/2)",
"value": 0.998
},
{
"type": "CompletenessAnoSpherical",
"value": 78.2
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 94.6
},
{
"type": "RedundancyAno",
"value": 3.58
},
{
"type": "CC(ano)",
"value": -0.166
},
{
"type": "SigAno",
"value": 0.598
}
]
},
"refln_shells": [
{
"resolution_limits": [117.345,4.583],
"number_observations": 74714,
"number_observations_unique": 10563,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.0361
},
{
"type": "R(meas)",
"value": 0.0391
},
{
"type": "R(pim)",
"value": 0.0149
},
{
"type": "I/SigI",
"value": 36.07
},
{
"type": "CompletenessSpherical",
"value": 100.0
},
{
"type": "CompletenessEllipsoidal",
"value": 100.0
},
{
"type": "Redundancy",
"value": 7.07
},
{
"type": "CC(1/2)",
"value": 0.997
},
{
"type": "CompletenessAnoSpherical",
"value": 99.8
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 99.8
},
{
"type": "RedundancyAno",
"value": 3.70
},
{
"type": "CC(ano)",
"value": -0.081
},
{
"type": "SigAno",
"value": 0.521
}
]
},
{
"resolution_limits": [4.583,3.627],
"number_observations": 75066,
"number_observations_unique": 10563,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.0405
},
{
"type": "R(meas)",
"value": 0.0437
},
{
"type": "R(pim)",
"value": 0.0164
},
{
"type": "I/SigI",
"value": 34.78
},
{
"type": "CompletenessSpherical",
"value": 100.0
},
{
"type": "CompletenessEllipsoidal",
"value": 100.0
},
{
"type": "Redundancy",
"value": 7.11
},
{
"type": "CC(1/2)",
"value": 0.998
},
{
"type": "CompletenessAnoSpherical",
"value": 100.0
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 100.0
},
{
"type": "RedundancyAno",
"value": 3.64
},
{
"type": "CC(ano)",
"value": -0.287
},
{
"type": "SigAno",
"value": 0.603
}
]
},
{
"resolution_limits": [3.627,3.163],
"number_observations": 71513,
"number_observations_unique": 10564,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.0487
},
{
"type": "R(meas)",
"value": 0.0527
},
{
"type": "R(pim)",
"value": 0.0201
},
{
"type": "I/SigI",
"value": 29.69
},
{
"type": "CompletenessSpherical",
"value": 99.8
},
{
"type": "CompletenessEllipsoidal",
"value": 99.8
},
{
"type": "Redundancy",
"value": 6.77
},
{
"type": "CC(1/2)",
"value": 0.997
},
{
"type": "CompletenessAnoSpherical",
"value": 99.7
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 99.7
},
{
"type": "RedundancyAno",
"value": 3.46
},
{
"type": "CC(ano)",
"value": -0.283
},
{
"type": "SigAno",
"value": 0.637
}
]
},
{
"resolution_limits": [3.163,2.871],
"number_observations": 74191,
"number_observations_unique": 10563,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.0589
},
{
"type": "R(meas)",
"value": 0.0636
},
{
"type": "R(pim)",
"value": 0.0239
},
{
"type": "I/SigI",
"value": 25.08
},
{
"type": "CompletenessSpherical",
"value": 99.8
},
{
"type": "CompletenessEllipsoidal",
"value": 99.8
},
{
"type": "Redundancy",
"value": 7.02
},
{
"type": "CC(1/2)",
"value": 0.997
},
{
"type": "CompletenessAnoSpherical",
"value": 100.0
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 100.0
},
{
"type": "RedundancyAno",
"value": 3.57
},
{
"type": "CC(ano)",
"value": -0.218
},
{
"type": "SigAno",
"value": 0.633
}
]
},
{
"resolution_limits": [2.871,2.663],
"number_observations": 76360,
"number_observations_unique": 10563,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.0698
},
{
"type": "R(meas)",
"value": 0.0753
},
{
"type": "R(pim)",
"value": 0.0279
},
{
"type": "I/SigI",
"value": 20.87
},
{
"type": "CompletenessSpherical",
"value": 99.6
},
{
"type": "CompletenessEllipsoidal",
"value": 99.6
},
{
"type": "Redundancy",
"value": 7.23
},
{
"type": "CC(1/2)",
"value": 0.995
},
{
"type": "CompletenessAnoSpherical",
"value": 99.9
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 99.9
},
{
"type": "RedundancyAno",
"value": 3.67
},
{
"type": "CC(ano)",
"value": -0.197
},
{
"type": "SigAno",
"value": 0.631
}
]
},
{
"resolution_limits": [2.663,2.505],
"number_observations": 77351,
"number_observations_unique": 10563,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.0820
},
{
"type": "R(meas)",
"value": 0.0883
},
{
"type": "R(pim)",
"value": 0.0325
},
{
"type": "I/SigI",
"value": 17.90
},
{
"type": "CompletenessSpherical",
"value": 99.5
},
{
"type": "CompletenessEllipsoidal",
"value": 99.5
},
{
"type": "Redundancy",
"value": 7.32
},
{
"type": "CC(1/2)",
"value": 0.994
},
{
"type": "CompletenessAnoSpherical",
"value": 99.7
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 99.7
},
{
"type": "RedundancyAno",
"value": 3.72
},
{
"type": "CC(ano)",
"value": -0.144
},
{
"type": "SigAno",
"value": 0.646
}
]
},
{
"resolution_limits": [2.505,2.378],
"number_observations": 77950,
"number_observations_unique": 10563,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.0950
},
{
"type": "R(meas)",
"value": 0.1022
},
{
"type": "R(pim)",
"value": 0.0374
},
{
"type": "I/SigI",
"value": 15.44
},
{
"type": "CompletenessSpherical",
"value": 99.4
},
{
"type": "CompletenessEllipsoidal",
"value": 99.4
},
{
"type": "Redundancy",
"value": 7.38
},
{
"type": "CC(1/2)",
"value": 0.993
},
{
"type": "CompletenessAnoSpherical",
"value": 99.6
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 99.6
},
{
"type": "RedundancyAno",
"value": 3.74
},
{
"type": "CC(ano)",
"value": -0.099
},
{
"type": "SigAno",
"value": 0.631
}
]
},
{
"resolution_limits": [2.378,2.273],
"number_observations": 74944,
"number_observations_unique": 10564,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.1091
},
{
"type": "R(meas)",
"value": 0.1177
},
{
"type": "R(pim)",
"value": 0.0439
},
{
"type": "I/SigI",
"value": 13.28
},
{
"type": "CompletenessSpherical",
"value": 99.3
},
{
"type": "CompletenessEllipsoidal",
"value": 99.3
},
{
"type": "Redundancy",
"value": 7.09
},
{
"type": "CC(1/2)",
"value": 0.992
},
{
"type": "CompletenessAnoSpherical",
"value": 99.5
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 99.5
},
{
"type": "RedundancyAno",
"value": 3.59
},
{
"type": "CC(ano)",
"value": -0.080
},
{
"type": "SigAno",
"value": 0.645
}
]
},
{
"resolution_limits": [2.273,2.185],
"number_observations": 71322,
"number_observations_unique": 10563,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.1339
},
{
"type": "R(meas)",
"value": 0.1450
},
{
"type": "R(pim)",
"value": 0.0553
},
{
"type": "I/SigI",
"value": 11.14
},
{
"type": "CompletenessSpherical",
"value": 99.1
},
{
"type": "CompletenessEllipsoidal",
"value": 99.1
},
{
"type": "Redundancy",
"value": 6.75
},
{
"type": "CC(1/2)",
"value": 0.989
},
{
"type": "CompletenessAnoSpherical",
"value": 99.4
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 99.4
},
{
"type": "RedundancyAno",
"value": 3.42
},
{
"type": "CC(ano)",
"value": -0.070
},
{
"type": "SigAno",
"value": 0.661
}
]
},
{
"resolution_limits": [2.185,2.109],
"number_observations": 75355,
"number_observations_unique": 10563,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.1671
},
{
"type": "R(meas)",
"value": 0.1802
},
{
"type": "R(pim)",
"value": 0.0669
},
{
"type": "I/SigI",
"value": 9.61
},
{
"type": "CompletenessSpherical",
"value": 99.1
},
{
"type": "CompletenessEllipsoidal",
"value": 99.1
},
{
"type": "Redundancy",
"value": 7.13
},
{
"type": "CC(1/2)",
"value": 0.986
},
{
"type": "CompletenessAnoSpherical",
"value": 99.3
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 99.3
},
{
"type": "RedundancyAno",
"value": 3.61
},
{
"type": "CC(ano)",
"value": -0.045
},
{
"type": "SigAno",
"value": 0.688
}
]
},
{
"resolution_limits": [2.109,2.042],
"number_observations": 76218,
"number_observations_unique": 10563,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.1954
},
{
"type": "R(meas)",
"value": 0.2104
},
{
"type": "R(pim)",
"value": 0.0777
},
{
"type": "I/SigI",
"value": 8.07
},
{
"type": "CompletenessSpherical",
"value": 98.9
},
{
"type": "CompletenessEllipsoidal",
"value": 98.9
},
{
"type": "Redundancy",
"value": 7.22
},
{
"type": "CC(1/2)",
"value": 0.983
},
{
"type": "CompletenessAnoSpherical",
"value": 99.2
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 99.2
},
{
"type": "RedundancyAno",
"value": 3.65
},
{
"type": "CC(ano)",
"value": 0.013
},
{
"type": "SigAno",
"value": 0.675
}
]
},
{
"resolution_limits": [2.042,1.983],
"number_observations": 77007,
"number_observations_unique": 10563,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.2302
},
{
"type": "R(meas)",
"value": 0.2478
},
{
"type": "R(pim)",
"value": 0.0911
},
{
"type": "I/SigI",
"value": 6.70
},
{
"type": "CompletenessSpherical",
"value": 98.8
},
{
"type": "CompletenessEllipsoidal",
"value": 98.8
},
{
"type": "Redundancy",
"value": 7.29
},
{
"type": "CC(1/2)",
"value": 0.978
},
{
"type": "CompletenessAnoSpherical",
"value": 99.1
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 99.1
},
{
"type": "RedundancyAno",
"value": 3.68
},
{
"type": "CC(ano)",
"value": 0.040
},
{
"type": "SigAno",
"value": 0.646
}
]
},
{
"resolution_limits": [1.983,1.930],
"number_observations": 71449,
"number_observations_unique": 10564,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.2745
},
{
"type": "R(meas)",
"value": 0.2973
},
{
"type": "R(pim)",
"value": 0.1133
},
{
"type": "I/SigI",
"value": 5.10
},
{
"type": "CompletenessSpherical",
"value": 98.7
},
{
"type": "CompletenessEllipsoidal",
"value": 98.7
},
{
"type": "Redundancy",
"value": 6.76
},
{
"type": "CC(1/2)",
"value": 0.963
},
{
"type": "CompletenessAnoSpherical",
"value": 98.9
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 98.9
},
{
"type": "RedundancyAno",
"value": 3.42
},
{
"type": "CC(ano)",
"value": 0.078
},
{
"type": "SigAno",
"value": 0.614
}
]
},
{
"resolution_limits": [1.930,1.882],
"number_observations": 71578,
"number_observations_unique": 10563,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.3379
},
{
"type": "R(meas)",
"value": 0.3662
},
{
"type": "R(pim)",
"value": 0.1400
},
{
"type": "I/SigI",
"value": 4.05
},
{
"type": "CompletenessSpherical",
"value": 98.6
},
{
"type": "CompletenessEllipsoidal",
"value": 98.6
},
{
"type": "Redundancy",
"value": 6.78
},
{
"type": "CC(1/2)",
"value": 0.947
},
{
"type": "CompletenessAnoSpherical",
"value": 98.9
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 98.9
},
{
"type": "RedundancyAno",
"value": 3.42
},
{
"type": "CC(ano)",
"value": 0.082
},
{
"type": "SigAno",
"value": 0.587
}
]
},
{
"resolution_limits": [1.882,1.839],
"number_observations": 74489,
"number_observations_unique": 10563,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.4191
},
{
"type": "R(meas)",
"value": 0.4523
},
{
"type": "R(pim)",
"value": 0.1690
},
{
"type": "I/SigI",
"value": 3.31
},
{
"type": "CompletenessSpherical",
"value": 98.5
},
{
"type": "CompletenessEllipsoidal",
"value": 98.5
},
{
"type": "Redundancy",
"value": 7.05
},
{
"type": "CC(1/2)",
"value": 0.926
},
{
"type": "CompletenessAnoSpherical",
"value": 98.7
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 98.7
},
{
"type": "RedundancyAno",
"value": 3.56
},
{
"type": "CC(ano)",
"value": 0.004
},
{
"type": "SigAno",
"value": 0.550
}
]
},
{
"resolution_limits": [1.839,1.799],
"number_observations": 75323,
"number_observations_unique": 10563,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.5015
},
{
"type": "R(meas)",
"value": 0.5406
},
{
"type": "R(pim)",
"value": 0.2007
},
{
"type": "I/SigI",
"value": 2.74
},
{
"type": "CompletenessSpherical",
"value": 98.4
},
{
"type": "CompletenessEllipsoidal",
"value": 98.4
},
{
"type": "Redundancy",
"value": 7.13
},
{
"type": "CC(1/2)",
"value": 0.908
},
{
"type": "CompletenessAnoSpherical",
"value": 98.6
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 98.6
},
{
"type": "RedundancyAno",
"value": 3.60
},
{
"type": "CC(ano)",
"value": 0.012
},
{
"type": "SigAno",
"value": 0.533
}
]
},
{
"resolution_limits": [1.799,1.763],
"number_observations": 76141,
"number_observations_unique": 10563,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.6122
},
{
"type": "R(meas)",
"value": 0.6593
},
{
"type": "R(pim)",
"value": 0.2432
},
{
"type": "I/SigI",
"value": 2.27
},
{
"type": "CompletenessSpherical",
"value": 98.1
},
{
"type": "CompletenessEllipsoidal",
"value": 98.1
},
{
"type": "Redundancy",
"value": 7.21
},
{
"type": "CC(1/2)",
"value": 0.870
},
{
"type": "CompletenessAnoSpherical",
"value": 98.4
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 98.4
},
{
"type": "RedundancyAno",
"value": 3.64
},
{
"type": "CC(ano)",
"value": 0.012
},
{
"type": "SigAno",
"value": 0.522
}
]
},
{
"resolution_limits": [1.763,1.728],
"number_observations": 76473,
"number_observations_unique": 10564,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.7349
},
{
"type": "R(meas)",
"value": 0.7913
},
{
"type": "R(pim)",
"value": 0.2917
},
{
"type": "I/SigI",
"value": 1.88
},
{
"type": "CompletenessSpherical",
"value": 96.2
},
{
"type": "CompletenessEllipsoidal",
"value": 96.2
},
{
"type": "Redundancy",
"value": 7.24
},
{
"type": "CC(1/2)",
"value": 0.831
},
{
"type": "CompletenessAnoSpherical",
"value": 96.5
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 96.5
},
{
"type": "RedundancyAno",
"value": 3.65
},
{
"type": "CC(ano)",
"value": 0.001
},
{
"type": "SigAno",
"value": 0.513
}
]
},
{
"resolution_limits": [1.728,1.684],
"number_observations": 75176,
"number_observations_unique": 10563,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.8008
},
{
"type": "R(meas)",
"value": 0.8633
},
{
"type": "R(pim)",
"value": 0.3203
},
{
"type": "I/SigI",
"value": 1.74
},
{
"type": "CompletenessSpherical",
"value": 68.5
},
{
"type": "CompletenessEllipsoidal",
"value": 74.1
},
{
"type": "Redundancy",
"value": 7.12
},
{
"type": "CC(1/2)",
"value": 0.785
},
{
"type": "CompletenessAnoSpherical",
"value": 68.7
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 74.3
},
{
"type": "RedundancyAno",
"value": 3.59
},
{
"type": "CC(ano)",
"value": 0.012
},
{
"type": "SigAno",
"value": 0.518
}
]
},
{
"resolution_limits": [1.684,1.544],
"number_observations": 65188,
"number_observations_unique": 10563,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.7982
},
{
"type": "R(meas)",
"value": 0.8695
},
{
"type": "R(pim)",
"value": 0.3386
},
{
"type": "I/SigI",
"value": 1.62
},
{
"type": "CompletenessSpherical",
"value": 17.2
},
{
"type": "CompletenessEllipsoidal",
"value": 62.1
},
{
"type": "Redundancy",
"value": 6.17
},
{
"type": "CC(1/2)",
"value": 0.752
},
{
"type": "CompletenessAnoSpherical",
"value": 15.8
},
{
"type": "CompletenessAnoEllipsoidal",
"value": 57.6
},
{
"type": "RedundancyAno",
"value": 3.31
},
{
"type": "CC(ano)",
"value": -0.010
},
{
"type": "SigAno",
"value": 0.504
}
]
}
]
}
|