{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "689415772a3833d00a6d18922d9261d8",
"space_group_name": "F 4 3 2",
"unit_cell": {
"a": 154.457,
"b": 154.457,
"c": 154.457,
"alpha": 90.0,
"beta": 90.0,
"gamma": 90.0
},
"wavelengths": [1.00000],
"anisotropic_diffraction": false,
"overall_refln_statistics": {
"resolution_limits": [46.57,2.440],
"number_observations": 223463,
"number_observations_unique": 6315,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.113
},
{
"type": "R(meas)",
"value": 0.114
},
{
"type": "I/SigI",
"value": 31.020
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 35.386
},
{
"type": "CC(1/2)",
"value": 1.000
}
]
},
"refln_shells": [
{
"resolution_limits": [2.500,2.440],
"number_observations": 7133,
"number_observations_unique": 450,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.601
},
{
"type": "R(meas)",
"value": 1.654
},
{
"type": "I/SigI",
"value": 1.730
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 15.851
},
{
"type": "CC(1/2)",
"value": 0.758
}
]
},
{
"resolution_limits": [2.570,2.500],
"number_observations": 17106,
"number_observations_unique": 444,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.551
},
{
"type": "R(meas)",
"value": 1.571
},
{
"type": "I/SigI",
"value": 3.200
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 38.527
},
{
"type": "CC(1/2)",
"value": 0.884
}
]
},
{
"resolution_limits": [2.650,2.570],
"number_observations": 16754,
"number_observations_unique": 423,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.159
},
{
"type": "R(meas)",
"value": 1.174
},
{
"type": "I/SigI",
"value": 4.500
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 39.608
},
{
"type": "CC(1/2)",
"value": 0.928
}
]
},
{
"resolution_limits": [2.730,2.650],
"number_observations": 16372,
"number_observations_unique": 424,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.902
},
{
"type": "R(meas)",
"value": 0.914
},
{
"type": "I/SigI",
"value": 5.700
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 38.613
},
{
"type": "CC(1/2)",
"value": 0.968
}
]
},
{
"resolution_limits": [2.820,2.730],
"number_observations": 14631,
"number_observations_unique": 393,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.691
},
{
"type": "R(meas)",
"value": 0.701
},
{
"type": "I/SigI",
"value": 7.370
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 37.229
},
{
"type": "CC(1/2)",
"value": 0.973
}
]
},
{
"resolution_limits": [2.920,2.820],
"number_observations": 15008,
"number_observations_unique": 402,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.536
},
{
"type": "R(meas)",
"value": 0.543
},
{
"type": "I/SigI",
"value": 9.580
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 37.333
},
{
"type": "CC(1/2)",
"value": 0.988
}
]
},
{
"resolution_limits": [3.030,2.920],
"number_observations": 14744,
"number_observations_unique": 377,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.412
},
{
"type": "R(meas)",
"value": 0.418
},
{
"type": "I/SigI",
"value": 12.270
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 39.109
},
{
"type": "CC(1/2)",
"value": 0.994
}
]
},
{
"resolution_limits": [3.150,3.030],
"number_observations": 14521,
"number_observations_unique": 372,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.265
},
{
"type": "R(meas)",
"value": 0.269
},
{
"type": "I/SigI",
"value": 18.450
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 39.035
},
{
"type": "CC(1/2)",
"value": 0.996
}
]
},
{
"resolution_limits": [3.290,3.150],
"number_observations": 13144,
"number_observations_unique": 342,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.198
},
{
"type": "R(meas)",
"value": 0.201
},
{
"type": "I/SigI",
"value": 24.170
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 38.433
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [3.450,3.290],
"number_observations": 12493,
"number_observations_unique": 342,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.120
},
{
"type": "R(meas)",
"value": 0.122
},
{
"type": "I/SigI",
"value": 36.140
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 36.529
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [3.640,3.450],
"number_observations": 11802,
"number_observations_unique": 327,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.106
},
{
"type": "R(meas)",
"value": 0.107
},
{
"type": "I/SigI",
"value": 42.140
},
{
"type": "Completeness",
"value": 99.700
},
{
"type": "Redundancy",
"value": 36.092
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [3.860,3.640],
"number_observations": 11788,
"number_observations_unique": 308,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.089
},
{
"type": "R(meas)",
"value": 0.090
},
{
"type": "I/SigI",
"value": 48.550
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 38.273
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [4.130,3.860],
"number_observations": 10740,
"number_observations_unique": 289,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.076
},
{
"type": "R(meas)",
"value": 0.077
},
{
"type": "I/SigI",
"value": 54.950
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 37.163
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [4.460,4.130],
"number_observations": 9845,
"number_observations_unique": 273,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.056
},
{
"type": "R(meas)",
"value": 0.057
},
{
"type": "I/SigI",
"value": 69.380
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 36.062
},
{
"type": "CC(1/2)",
"value": 1.000
}
]
},
{
"resolution_limits": [4.880,4.460],
"number_observations": 8787,
"number_observations_unique": 257,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.048
},
{
"type": "R(meas)",
"value": 0.049
},
{
"type": "I/SigI",
"value": 73.460
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 34.191
},
{
"type": "CC(1/2)",
"value": 1.000
}
]
},
{
"resolution_limits": [5.460,4.880],
"number_observations": 8734,
"number_observations_unique": 240,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.052
},
{
"type": "R(meas)",
"value": 0.053
},
{
"type": "I/SigI",
"value": 73.070
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 36.392
},
{
"type": "CC(1/2)",
"value": 1.000
}
]
},
{
"resolution_limits": [6.300,5.460],
"number_observations": 7134,
"number_observations_unique": 209,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.051
},
{
"type": "R(meas)",
"value": 0.052
},
{
"type": "I/SigI",
"value": 69.000
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 34.134
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [7.720,6.300],
"number_observations": 5860,
"number_observations_unique": 186,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.048
},
{
"type": "R(meas)",
"value": 0.049
},
{
"type": "I/SigI",
"value": 72.370
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 31.505
},
{
"type": "CC(1/2)",
"value": 1.000
}
]
},
{
"resolution_limits": [10.920,7.720],
"number_observations": 4599,
"number_observations_unique": 154,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.033
},
{
"type": "R(meas)",
"value": 0.034
},
{
"type": "I/SigI",
"value": 93.840
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 29.864
},
{
"type": "CC(1/2)",
"value": 1.000
}
]
},
{
"resolution_limits": [46.570,10.920],
"number_observations": 2268,
"number_observations_unique": 103,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.029
},
{
"type": "R(meas)",
"value": 0.030
},
{
"type": "I/SigI",
"value": 79.620
},
{
"type": "Completeness",
"value": 97.200
},
{
"type": "Redundancy",
"value": 22.019
},
{
"type": "CC(1/2)",
"value": 1.000
}
]
}
]
}
|