{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "57f9160987c2906119a6027fe544e5da",
"space_group_name": "H 3",
"unit_cell": {
"a": 135.257,
"b": 135.257,
"c": 235.691,
"alpha": 90.0,
"beta": 90.0,
"gamma": 120.0
},
"wavelengths": [1.00000],
"anisotropic_diffraction": false,
"overall_refln_statistics": {
"resolution_limits": [43.510,2.180],
"number_observations": 483970,
"number_observations_unique": 83623,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.100
},
{
"type": "R(meas)",
"value": 0.110
},
{
"type": "I/SigI",
"value": 12.110
},
{
"type": "Completeness",
"value": 99.700
},
{
"type": "Redundancy",
"value": 5.788
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
"refln_shells": [
{
"resolution_limits": [2.240,2.180],
"number_observations": 34079,
"number_observations_unique": 6176,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.750
},
{
"type": "R(meas)",
"value": 1.936
},
{
"type": "I/SigI",
"value": 1.080
},
{
"type": "Completeness",
"value": 99.500
},
{
"type": "Redundancy",
"value": 5.518
},
{
"type": "CC(1/2)",
"value": 0.430
}
]
},
{
"resolution_limits": [2.300,2.240],
"number_observations": 31006,
"number_observations_unique": 5861,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.488
},
{
"type": "R(meas)",
"value": 1.657
},
{
"type": "I/SigI",
"value": 1.460
},
{
"type": "Completeness",
"value": 96.200
},
{
"type": "Redundancy",
"value": 5.290
},
{
"type": "CC(1/2)",
"value": 0.566
}
]
},
{
"resolution_limits": [2.360,2.300],
"number_observations": 35209,
"number_observations_unique": 5850,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.899
},
{
"type": "R(meas)",
"value": 0.985
},
{
"type": "I/SigI",
"value": 2.120
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 6.019
},
{
"type": "CC(1/2)",
"value": 0.672
}
]
},
{
"resolution_limits": [2.440,2.360],
"number_observations": 34248,
"number_observations_unique": 5691,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.708
},
{
"type": "R(meas)",
"value": 0.776
},
{
"type": "I/SigI",
"value": 2.630
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 6.018
},
{
"type": "CC(1/2)",
"value": 0.784
}
]
},
{
"resolution_limits": [2.520,2.440],
"number_observations": 33162,
"number_observations_unique": 5586,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.609
},
{
"type": "R(meas)",
"value": 0.668
},
{
"type": "I/SigI",
"value": 3.040
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 5.937
},
{
"type": "CC(1/2)",
"value": 0.826
}
]
},
{
"resolution_limits": [2.610,2.520],
"number_observations": 31276,
"number_observations_unique": 5334,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.444
},
{
"type": "R(meas)",
"value": 0.488
},
{
"type": "I/SigI",
"value": 4.110
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 5.864
},
{
"type": "CC(1/2)",
"value": 0.887
}
]
},
{
"resolution_limits": [2.700,2.610],
"number_observations": 28956,
"number_observations_unique": 5197,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.376
},
{
"type": "R(meas)",
"value": 0.416
},
{
"type": "I/SigI",
"value": 5.020
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 5.572
},
{
"type": "CC(1/2)",
"value": 0.910
}
]
},
{
"resolution_limits": [2.810,2.700],
"number_observations": 27919,
"number_observations_unique": 4951,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.291
},
{
"type": "R(meas)",
"value": 0.321
},
{
"type": "I/SigI",
"value": 6.120
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 5.639
},
{
"type": "CC(1/2)",
"value": 0.945
}
]
},
{
"resolution_limits": [2.940,2.810],
"number_observations": 28942,
"number_observations_unique": 4766,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.222
},
{
"type": "R(meas)",
"value": 0.243
},
{
"type": "I/SigI",
"value": 7.930
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 6.073
},
{
"type": "CC(1/2)",
"value": 0.974
}
]
},
{
"resolution_limits": [3.080,2.940],
"number_observations": 27757,
"number_observations_unique": 4585,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.171
},
{
"type": "R(meas)",
"value": 0.187
},
{
"type": "I/SigI",
"value": 10.050
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 6.054
},
{
"type": "CC(1/2)",
"value": 0.982
}
]
},
{
"resolution_limits": [3.250,3.080],
"number_observations": 25849,
"number_observations_unique": 4332,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.125
},
{
"type": "R(meas)",
"value": 0.137
},
{
"type": "I/SigI",
"value": 13.250
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 5.967
},
{
"type": "CC(1/2)",
"value": 0.990
}
]
},
{
"resolution_limits": [3.450,3.250],
"number_observations": 23521,
"number_observations_unique": 4094,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.092
},
{
"type": "R(meas)",
"value": 0.102
},
{
"type": "I/SigI",
"value": 17.470
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 5.745
},
{
"type": "CC(1/2)",
"value": 0.994
}
]
},
{
"resolution_limits": [3.690,3.450],
"number_observations": 20656,
"number_observations_unique": 3831,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.072
},
{
"type": "R(meas)",
"value": 0.080
},
{
"type": "I/SigI",
"value": 21.660
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 5.392
},
{
"type": "CC(1/2)",
"value": 0.995
}
]
},
{
"resolution_limits": [3.980,3.690],
"number_observations": 21289,
"number_observations_unique": 3594,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.059
},
{
"type": "R(meas)",
"value": 0.065
},
{
"type": "I/SigI",
"value": 26.910
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 5.923
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
},
{
"resolution_limits": [4.360,3.980],
"number_observations": 19794,
"number_observations_unique": 3294,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.047
},
{
"type": "R(meas)",
"value": 0.052
},
{
"type": "I/SigI",
"value": 31.520
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 6.009
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [4.870,4.360],
"number_observations": 17374,
"number_observations_unique": 2991,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.043
},
{
"type": "R(meas)",
"value": 0.048
},
{
"type": "I/SigI",
"value": 34.630
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 5.809
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [5.630,4.870],
"number_observations": 14192,
"number_observations_unique": 2631,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.043
},
{
"type": "R(meas)",
"value": 0.048
},
{
"type": "I/SigI",
"value": 33.090
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 5.394
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [6.890,5.630],
"number_observations": 13594,
"number_observations_unique": 2217,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.043
},
{
"type": "R(meas)",
"value": 0.047
},
{
"type": "I/SigI",
"value": 34.860
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 6.132
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [9.750,6.890],
"number_observations": 9729,
"number_observations_unique": 1716,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.034
},
{
"type": "R(meas)",
"value": 0.038
},
{
"type": "I/SigI",
"value": 40.330
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 5.670
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [43.510,9.750],
"number_observations": 5418,
"number_observations_unique": 926,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.031
},
{
"type": "R(meas)",
"value": 0.034
},
{
"type": "I/SigI",
"value": 44.910
},
{
"type": "Completeness",
"value": 98.800
},
{
"type": "Redundancy",
"value": 5.851
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
}
]
}
|