{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "404c4542f27e8f29fda66e43f320d9f5",
"space_group_name": "P 21 21 21",
"unit_cell": {
"a": 87.761,
"b": 104.103,
"c": 189.223,
"alpha": 90.0,
"beta": 90.0,
"gamma": 90.0
},
"wavelengths": [0.99997],
"anisotropic_diffraction": false,
"overall_refln_statistics": {
"resolution_limits": [47.306,2.940],
"number_observations_unique": 70791,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.312
},
{
"type": "R(meas)",
"value": 0.325
},
{
"type": "I/SigI",
"value": 9.110
},
{
"type": "Completeness",
"value": 99.700
},
{
"type": "Redundancy",
"value": 13.338
},
{
"type": "CC(1/2)",
"value": 0.995
}
]
},
"refln_shells": [
{
"resolution_limits": [3.020,2.940],
"number_observations": 36147,
"number_observations_unique": 2651,
"quality_factors": [
{
"type": "R(merge)",
"value": 2.470
},
{
"type": "R(meas)",
"value": 2.565
},
{
"type": "I/SigI",
"value": 1.190
},
{
"type": "Completeness",
"value": 96.600
},
{
"type": "Redundancy",
"value": 13.635
},
{
"type": "CC(1/2)",
"value": 0.634
}
]
},
{
"resolution_limits": [3.100,3.020],
"number_observations": 36852,
"number_observations_unique": 2653,
"quality_factors": [
{
"type": "R(merge)",
"value": 2.007
},
{
"type": "R(meas)",
"value": 2.083
},
{
"type": "I/SigI",
"value": 1.520
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 13.891
},
{
"type": "CC(1/2)",
"value": 0.756
}
]
},
{
"resolution_limits": [3.190,3.100],
"number_observations": 35570,
"number_observations_unique": 2582,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.696
},
{
"type": "R(meas)",
"value": 1.761
},
{
"type": "I/SigI",
"value": 1.850
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 13.776
},
{
"type": "CC(1/2)",
"value": 0.850
}
]
},
{
"resolution_limits": [3.290,3.190],
"number_observations": 33917,
"number_observations_unique": 2510,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.431
},
{
"type": "R(meas)",
"value": 1.486
},
{
"type": "I/SigI",
"value": 2.200
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 13.513
},
{
"type": "CC(1/2)",
"value": 0.877
}
]
},
{
"resolution_limits": [3.400,3.290],
"number_observations": 32484,
"number_observations_unique": 2453,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.082
},
{
"type": "R(meas)",
"value": 1.125
},
{
"type": "I/SigI",
"value": 2.900
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 13.243
},
{
"type": "CC(1/2)",
"value": 0.923
}
]
},
{
"resolution_limits": [3.520,3.400],
"number_observations": 29651,
"number_observations_unique": 2379,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.850
},
{
"type": "R(meas)",
"value": 0.887
},
{
"type": "I/SigI",
"value": 3.480
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 12.464
},
{
"type": "CC(1/2)",
"value": 0.940
}
]
},
{
"resolution_limits": [3.650,3.520],
"number_observations": 30282,
"number_observations_unique": 2289,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.659
},
{
"type": "R(meas)",
"value": 0.686
},
{
"type": "I/SigI",
"value": 4.640
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 13.229
},
{
"type": "CC(1/2)",
"value": 0.966
}
]
},
{
"resolution_limits": [3.800,3.650],
"number_observations": 30511,
"number_observations_unique": 2194,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.495
},
{
"type": "R(meas)",
"value": 0.514
},
{
"type": "I/SigI",
"value": 6.290
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 13.907
},
{
"type": "CC(1/2)",
"value": 0.982
}
]
},
{
"resolution_limits": [3.970,3.800],
"number_observations": 29350,
"number_observations_unique": 2127,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.405
},
{
"type": "R(meas)",
"value": 0.420
},
{
"type": "I/SigI",
"value": 7.400
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 13.799
},
{
"type": "CC(1/2)",
"value": 0.985
}
]
},
{
"resolution_limits": [4.160,3.970],
"number_observations": 27851,
"number_observations_unique": 2045,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.303
},
{
"type": "R(meas)",
"value": 0.315
},
{
"type": "I/SigI",
"value": 9.280
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 13.619
},
{
"type": "CC(1/2)",
"value": 0.989
}
]
},
{
"resolution_limits": [4.390,4.160],
"number_observations": 25937,
"number_observations_unique": 1934,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.217
},
{
"type": "R(meas)",
"value": 0.225
},
{
"type": "I/SigI",
"value": 12.010
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 13.411
},
{
"type": "CC(1/2)",
"value": 0.994
}
]
},
{
"resolution_limits": [4.660,4.390],
"number_observations": 22796,
"number_observations_unique": 1821,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.156
},
{
"type": "R(meas)",
"value": 0.162
},
{
"type": "I/SigI",
"value": 14.480
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 12.518
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [4.980,4.660],
"number_observations": 23361,
"number_observations_unique": 1739,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.139
},
{
"type": "R(meas)",
"value": 0.145
},
{
"type": "I/SigI",
"value": 16.600
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 13.434
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [5.380,4.980],
"number_observations": 22412,
"number_observations_unique": 1618,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.166
},
{
"type": "R(meas)",
"value": 0.173
},
{
"type": "I/SigI",
"value": 15.110
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 13.852
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
},
{
"resolution_limits": [5.890,5.380],
"number_observations": 20277,
"number_observations_unique": 1505,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.178
},
{
"type": "R(meas)",
"value": 0.185
},
{
"type": "I/SigI",
"value": 14.320
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 13.473
},
{
"type": "CC(1/2)",
"value": 0.994
}
]
},
{
"resolution_limits": [6.580,5.890],
"number_observations": 17312,
"number_observations_unique": 1352,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.161
},
{
"type": "R(meas)",
"value": 0.168
},
{
"type": "I/SigI",
"value": 14.940
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 12.805
},
{
"type": "CC(1/2)",
"value": 0.996
}
]
},
{
"resolution_limits": [7.600,6.580],
"number_observations": 15118,
"number_observations_unique": 1222,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.123
},
{
"type": "R(meas)",
"value": 0.128
},
{
"type": "I/SigI",
"value": 18.220
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 12.372
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
},
{
"resolution_limits": [9.310,7.600],
"number_observations": 13898,
"number_observations_unique": 1045,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.073
},
{
"type": "R(meas)",
"value": 0.076
},
{
"type": "I/SigI",
"value": 29.960
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 13.300
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [13.170,9.310],
"number_observations": 9933,
"number_observations_unique": 832,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.048
},
{
"type": "R(meas)",
"value": 0.050
},
{
"type": "I/SigI",
"value": 39.250
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 11.939
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [47.306,13.170],
"number_observations": 5775,
"number_observations_unique": 493,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.048
},
{
"type": "R(meas)",
"value": 0.050
},
{
"type": "I/SigI",
"value": 36.920
},
{
"type": "Completeness",
"value": 96.900
},
{
"type": "Redundancy",
"value": 11.714
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
}
]
}
|