{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "427912b6acaf245ad6d2db2a23cc41a9",
"space_group_name": "P 21 21 21",
"unit_cell": {
"a": 210.560,
"b": 447.230,
"c": 618.063,
"alpha": 90.0,
"beta": 90.0,
"gamma": 90.0
},
"wavelengths": [0.97890],
"anisotropic_diffraction": false,
"overall_refln_statistics": {
"resolution_limits": [174.010,3.500],
"number_observations": 3043425,
"number_observations_unique": 696830,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.214
},
{
"type": "R(meas)",
"value": 0.242
},
{
"type": "I/SigI",
"value": 6.510
},
{
"type": "Completeness",
"value": 95.900
},
{
"type": "Redundancy",
"value": 4.368
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
},
"refln_shells": [
{
"resolution_limits": [3.590,3.500],
"number_observations": 231891,
"number_observations_unique": 52193,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.471
},
{
"type": "R(meas)",
"value": 1.660
},
{
"type": "I/SigI",
"value": 1.040
},
{
"type": "Completeness",
"value": 97.800
},
{
"type": "Redundancy",
"value": 4.443
},
{
"type": "CC(1/2)",
"value": 0.276
}
]
},
{
"resolution_limits": [3.690,3.590],
"number_observations": 224453,
"number_observations_unique": 50873,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.205
},
{
"type": "R(meas)",
"value": 1.360
},
{
"type": "I/SigI",
"value": 1.300
},
{
"type": "Completeness",
"value": 97.500
},
{
"type": "Redundancy",
"value": 4.412
},
{
"type": "CC(1/2)",
"value": 0.374
}
]
},
{
"resolution_limits": [3.800,3.690],
"number_observations": 217106,
"number_observations_unique": 49358,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.989
},
{
"type": "R(meas)",
"value": 1.115
},
{
"type": "I/SigI",
"value": 1.620
},
{
"type": "Completeness",
"value": 97.500
},
{
"type": "Redundancy",
"value": 4.399
},
{
"type": "CC(1/2)",
"value": 0.475
}
]
},
{
"resolution_limits": [3.910,3.800],
"number_observations": 207255,
"number_observations_unique": 47667,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.787
},
{
"type": "R(meas)",
"value": 0.889
},
{
"type": "I/SigI",
"value": 2.030
},
{
"type": "Completeness",
"value": 96.800
},
{
"type": "Redundancy",
"value": 4.348
},
{
"type": "CC(1/2)",
"value": 0.577
}
]
},
{
"resolution_limits": [4.040,3.910],
"number_observations": 192218,
"number_observations_unique": 45708,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.663
},
{
"type": "R(meas)",
"value": 0.750
},
{
"type": "I/SigI",
"value": 2.390
},
{
"type": "Completeness",
"value": 95.800
},
{
"type": "Redundancy",
"value": 4.205
},
{
"type": "CC(1/2)",
"value": 0.656
}
]
},
{
"resolution_limits": [4.180,4.040],
"number_observations": 177567,
"number_observations_unique": 42823,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.548
},
{
"type": "R(meas)",
"value": 0.622
},
{
"type": "I/SigI",
"value": 2.880
},
{
"type": "Completeness",
"value": 92.800
},
{
"type": "Redundancy",
"value": 4.147
},
{
"type": "CC(1/2)",
"value": 0.734
}
]
},
{
"resolution_limits": [4.340,4.180],
"number_observations": 196630,
"number_observations_unique": 43499,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.439
},
{
"type": "R(meas)",
"value": 0.493
},
{
"type": "I/SigI",
"value": 3.740
},
{
"type": "Completeness",
"value": 97.500
},
{
"type": "Redundancy",
"value": 4.520
},
{
"type": "CC(1/2)",
"value": 0.830
}
]
},
{
"resolution_limits": [4.520,4.340],
"number_observations": 187522,
"number_observations_unique": 41781,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.366
},
{
"type": "R(meas)",
"value": 0.411
},
{
"type": "I/SigI",
"value": 4.510
},
{
"type": "Completeness",
"value": 97.400
},
{
"type": "Redundancy",
"value": 4.488
},
{
"type": "CC(1/2)",
"value": 0.880
}
]
},
{
"resolution_limits": [4.720,4.520],
"number_observations": 177900,
"number_observations_unique": 40081,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.303
},
{
"type": "R(meas)",
"value": 0.341
},
{
"type": "I/SigI",
"value": 5.360
},
{
"type": "Completeness",
"value": 97.200
},
{
"type": "Redundancy",
"value": 4.439
},
{
"type": "CC(1/2)",
"value": 0.914
}
]
},
{
"resolution_limits": [4.950,4.720],
"number_observations": 167949,
"number_observations_unique": 38108,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.258
},
{
"type": "R(meas)",
"value": 0.290
},
{
"type": "I/SigI",
"value": 6.120
},
{
"type": "Completeness",
"value": 96.700
},
{
"type": "Redundancy",
"value": 4.407
},
{
"type": "CC(1/2)",
"value": 0.936
}
]
},
{
"resolution_limits": [5.220,4.950],
"number_observations": 155488,
"number_observations_unique": 36014,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.209
},
{
"type": "R(meas)",
"value": 0.236
},
{
"type": "I/SigI",
"value": 7.350
},
{
"type": "Completeness",
"value": 95.900
},
{
"type": "Redundancy",
"value": 4.317
},
{
"type": "CC(1/2)",
"value": 0.955
}
]
},
{
"resolution_limits": [5.530,5.220],
"number_observations": 134644,
"number_observations_unique": 32527,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.177
},
{
"type": "R(meas)",
"value": 0.201
},
{
"type": "I/SigI",
"value": 8.330
},
{
"type": "Completeness",
"value": 91.400
},
{
"type": "Redundancy",
"value": 4.139
},
{
"type": "CC(1/2)",
"value": 0.966
}
]
},
{
"resolution_limits": [5.920,5.530],
"number_observations": 146861,
"number_observations_unique": 32370,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.160
},
{
"type": "R(meas)",
"value": 0.180
},
{
"type": "I/SigI",
"value": 9.450
},
{
"type": "Completeness",
"value": 97.100
},
{
"type": "Redundancy",
"value": 4.537
},
{
"type": "CC(1/2)",
"value": 0.976
}
]
},
{
"resolution_limits": [6.390,5.920],
"number_observations": 135622,
"number_observations_unique": 30113,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.146
},
{
"type": "R(meas)",
"value": 0.164
},
{
"type": "I/SigI",
"value": 10.130
},
{
"type": "Completeness",
"value": 96.300
},
{
"type": "Redundancy",
"value": 4.504
},
{
"type": "CC(1/2)",
"value": 0.979
}
]
},
{
"resolution_limits": [7.000,6.390],
"number_observations": 122364,
"number_observations_unique": 27532,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.122
},
{
"type": "R(meas)",
"value": 0.137
},
{
"type": "I/SigI",
"value": 11.680
},
{
"type": "Completeness",
"value": 95.800
},
{
"type": "Redundancy",
"value": 4.444
},
{
"type": "CC(1/2)",
"value": 0.985
}
]
},
{
"resolution_limits": [7.830,7.000],
"number_observations": 103386,
"number_observations_unique": 24523,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.095
},
{
"type": "R(meas)",
"value": 0.108
},
{
"type": "I/SigI",
"value": 14.190
},
{
"type": "Completeness",
"value": 94.100
},
{
"type": "Redundancy",
"value": 4.216
},
{
"type": "CC(1/2)",
"value": 0.990
}
]
},
{
"resolution_limits": [9.040,7.830],
"number_observations": 90221,
"number_observations_unique": 21111,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.076
},
{
"type": "R(meas)",
"value": 0.085
},
{
"type": "I/SigI",
"value": 17.190
},
{
"type": "Completeness",
"value": 91.600
},
{
"type": "Redundancy",
"value": 4.274
},
{
"type": "CC(1/2)",
"value": 0.993
}
]
},
{
"resolution_limits": [11.070,9.040],
"number_observations": 81643,
"number_observations_unique": 18644,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.055
},
{
"type": "R(meas)",
"value": 0.062
},
{
"type": "I/SigI",
"value": 21.980
},
{
"type": "Completeness",
"value": 94.900
},
{
"type": "Redundancy",
"value": 4.379
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
},
{
"resolution_limits": [15.650,11.070],
"number_observations": 58123,
"number_observations_unique": 14034,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.043
},
{
"type": "R(meas)",
"value": 0.048
},
{
"type": "I/SigI",
"value": 26.020
},
{
"type": "Completeness",
"value": 91.700
},
{
"type": "Redundancy",
"value": 4.142
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
},
{
"resolution_limits": [174.010,15.650],
"number_observations": 34582,
"number_observations_unique": 7871,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.029
},
{
"type": "R(meas)",
"value": 0.033
},
{
"type": "I/SigI",
"value": 32.010
},
{
"type": "Completeness",
"value": 90.000
},
{
"type": "Redundancy",
"value": 4.394
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
}
]
}
|