{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "a5c9e2b73a57d29c9180b03ea5c2c648",
"space_group_name": "P 21 21 21",
"unit_cell": {
"a": 83.704,
"b": 91.407,
"c": 119.207,
"alpha": 90.0,
"beta": 90.0,
"gamma": 90.0
},
"wavelengths": [1.00005],
"anisotropic_diffraction": false,
"overall_refln_statistics": {
"resolution_limits": [45.70,1.530],
"number_observations": 915459,
"number_observations_unique": 137448,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.070
},
{
"type": "R(meas)",
"value": 0.076
},
{
"type": "I/SigI",
"value": 15.170
},
{
"type": "Completeness",
"value": 99.500
},
{
"type": "Redundancy",
"value": 6.660
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
"refln_shells": [
{
"resolution_limits": [1.570,1.530],
"number_observations": 65977,
"number_observations_unique": 9987,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.785
},
{
"type": "R(meas)",
"value": 1.935
},
{
"type": "I/SigI",
"value": 1.150
},
{
"type": "Completeness",
"value": 98.500
},
{
"type": "Redundancy",
"value": 6.606
},
{
"type": "CC(1/2)",
"value": 0.416
}
]
},
{
"resolution_limits": [1.610,1.570],
"number_observations": 66669,
"number_observations_unique": 9729,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.444
},
{
"type": "R(meas)",
"value": 1.560
},
{
"type": "I/SigI",
"value": 1.480
},
{
"type": "Completeness",
"value": 98.900
},
{
"type": "Redundancy",
"value": 6.853
},
{
"type": "CC(1/2)",
"value": 0.534
}
]
},
{
"resolution_limits": [1.660,1.610],
"number_observations": 64225,
"number_observations_unique": 9503,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.130
},
{
"type": "R(meas)",
"value": 1.223
},
{
"type": "I/SigI",
"value": 1.900
},
{
"type": "Completeness",
"value": 99.100
},
{
"type": "Redundancy",
"value": 6.758
},
{
"type": "CC(1/2)",
"value": 0.639
}
]
},
{
"resolution_limits": [1.710,1.660],
"number_observations": 60829,
"number_observations_unique": 9236,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.898
},
{
"type": "R(meas)",
"value": 0.975
},
{
"type": "I/SigI",
"value": 2.370
},
{
"type": "Completeness",
"value": 99.100
},
{
"type": "Redundancy",
"value": 6.586
},
{
"type": "CC(1/2)",
"value": 0.716
}
]
},
{
"resolution_limits": [1.770,1.710],
"number_observations": 56631,
"number_observations_unique": 8979,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.637
},
{
"type": "R(meas)",
"value": 0.695
},
{
"type": "I/SigI",
"value": 3.210
},
{
"type": "Completeness",
"value": 99.200
},
{
"type": "Redundancy",
"value": 6.307
},
{
"type": "CC(1/2)",
"value": 0.832
}
]
},
{
"resolution_limits": [1.830,1.770],
"number_observations": 60654,
"number_observations_unique": 8748,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.460
},
{
"type": "R(meas)",
"value": 0.497
},
{
"type": "I/SigI",
"value": 4.700
},
{
"type": "Completeness",
"value": 99.400
},
{
"type": "Redundancy",
"value": 6.933
},
{
"type": "CC(1/2)",
"value": 0.917
}
]
},
{
"resolution_limits": [1.900,1.830],
"number_observations": 57867,
"number_observations_unique": 8369,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.338
},
{
"type": "R(meas)",
"value": 0.365
},
{
"type": "I/SigI",
"value": 6.270
},
{
"type": "Completeness",
"value": 99.500
},
{
"type": "Redundancy",
"value": 6.914
},
{
"type": "CC(1/2)",
"value": 0.952
}
]
},
{
"resolution_limits": [1.980,1.900],
"number_observations": 55123,
"number_observations_unique": 8128,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.247
},
{
"type": "R(meas)",
"value": 0.267
},
{
"type": "I/SigI",
"value": 8.270
},
{
"type": "Completeness",
"value": 99.700
},
{
"type": "Redundancy",
"value": 6.782
},
{
"type": "CC(1/2)",
"value": 0.971
}
]
},
{
"resolution_limits": [2.060,1.980],
"number_observations": 50654,
"number_observations_unique": 7801,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.182
},
{
"type": "R(meas)",
"value": 0.198
},
{
"type": "I/SigI",
"value": 10.530
},
{
"type": "Completeness",
"value": 99.600
},
{
"type": "Redundancy",
"value": 6.493
},
{
"type": "CC(1/2)",
"value": 0.982
}
]
},
{
"resolution_limits": [2.160,2.060],
"number_observations": 49349,
"number_observations_unique": 7473,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.137
},
{
"type": "R(meas)",
"value": 0.148
},
{
"type": "I/SigI",
"value": 13.640
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 6.604
},
{
"type": "CC(1/2)",
"value": 0.990
}
]
},
{
"resolution_limits": [2.280,2.160],
"number_observations": 49452,
"number_observations_unique": 7128,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.108
},
{
"type": "R(meas)",
"value": 0.116
},
{
"type": "I/SigI",
"value": 17.120
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 6.938
},
{
"type": "CC(1/2)",
"value": 0.994
}
]
},
{
"resolution_limits": [2.420,2.280],
"number_observations": 46355,
"number_observations_unique": 6752,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.088
},
{
"type": "R(meas)",
"value": 0.095
},
{
"type": "I/SigI",
"value": 20.460
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 6.865
},
{
"type": "CC(1/2)",
"value": 0.996
}
]
},
{
"resolution_limits": [2.590,2.420],
"number_observations": 42258,
"number_observations_unique": 6345,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.073
},
{
"type": "R(meas)",
"value": 0.079
},
{
"type": "I/SigI",
"value": 23.370
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 6.660
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
},
{
"resolution_limits": [2.790,2.590],
"number_observations": 37800,
"number_observations_unique": 5938,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.057
},
{
"type": "R(meas)",
"value": 0.063
},
{
"type": "I/SigI",
"value": 28.030
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 6.366
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
},
{
"resolution_limits": [3.060,2.790],
"number_observations": 37821,
"number_observations_unique": 5478,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.047
},
{
"type": "R(meas)",
"value": 0.051
},
{
"type": "I/SigI",
"value": 35.050
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 6.904
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [3.420,3.060],
"number_observations": 33169,
"number_observations_unique": 4985,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.036
},
{
"type": "R(meas)",
"value": 0.040
},
{
"type": "I/SigI",
"value": 42.180
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 6.654
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [3.950,3.420],
"number_observations": 26813,
"number_observations_unique": 4421,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.030
},
{
"type": "R(meas)",
"value": 0.032
},
{
"type": "I/SigI",
"value": 47.930
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 6.065
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [4.840,3.950],
"number_observations": 24743,
"number_observations_unique": 3756,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.026
},
{
"type": "R(meas)",
"value": 0.028
},
{
"type": "I/SigI",
"value": 54.340
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 6.588
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [6.840,4.840],
"number_observations": 18820,
"number_observations_unique": 2969,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.026
},
{
"type": "R(meas)",
"value": 0.029
},
{
"type": "I/SigI",
"value": 52.560
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 6.339
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [45.700,6.840],
"number_observations": 10250,
"number_observations_unique": 1723,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.023
},
{
"type": "R(meas)",
"value": 0.025
},
{
"type": "I/SigI",
"value": 55.930
},
{
"type": "Completeness",
"value": 99.100
},
{
"type": "Redundancy",
"value": 5.949
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
}
]
}
|