{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "7404689f2d39ce960e4a6071fd070507",
"space_group_name": "P 21 2 21",
"unit_cell": {
"a": 48.367,
"b": 59.896,
"c": 125.453,
"alpha": 90.0,
"beta": 90.0,
"gamma": 90.0
},
"wavelengths": [0.99998],
"anisotropic_diffraction": false,
"overall_refln_statistics": {
"resolution_limits": [62.73,1.510],
"number_observations": 423586,
"number_observations_unique": 58354,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.051
},
{
"type": "R(meas)",
"value": 0.055
},
{
"type": "I/SigI",
"value": 14.870
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 7.259
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
"refln_shells": [
{
"resolution_limits": [1.550,1.510],
"number_observations": 29510,
"number_observations_unique": 4254,
"quality_factors": [
{
"type": "R(merge)",
"value": 2.782
},
{
"type": "R(meas)",
"value": 3.010
},
{
"type": "I/SigI",
"value": 0.610
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 6.937
},
{
"type": "CC(1/2)",
"value": 0.320
}
]
},
{
"resolution_limits": [1.590,1.550],
"number_observations": 30988,
"number_observations_unique": 4110,
"quality_factors": [
{
"type": "R(merge)",
"value": 2.030
},
{
"type": "R(meas)",
"value": 2.181
},
{
"type": "I/SigI",
"value": 0.900
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 7.540
},
{
"type": "CC(1/2)",
"value": 0.501
}
]
},
{
"resolution_limits": [1.640,1.590],
"number_observations": 30472,
"number_observations_unique": 4074,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.499
},
{
"type": "R(meas)",
"value": 1.611
},
{
"type": "I/SigI",
"value": 1.270
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 7.480
},
{
"type": "CC(1/2)",
"value": 0.650
}
]
},
{
"resolution_limits": [1.690,1.640],
"number_observations": 28860,
"number_observations_unique": 3904,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.141
},
{
"type": "R(meas)",
"value": 1.228
},
{
"type": "I/SigI",
"value": 1.690
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 7.392
},
{
"type": "CC(1/2)",
"value": 0.724
}
]
},
{
"resolution_limits": [1.740,1.690],
"number_observations": 27534,
"number_observations_unique": 3814,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.844
},
{
"type": "R(meas)",
"value": 0.910
},
{
"type": "I/SigI",
"value": 2.280
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 7.219
},
{
"type": "CC(1/2)",
"value": 0.850
}
]
},
{
"resolution_limits": [1.800,1.740],
"number_observations": 25096,
"number_observations_unique": 3681,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.564
},
{
"type": "R(meas)",
"value": 0.611
},
{
"type": "I/SigI",
"value": 3.330
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 6.818
},
{
"type": "CC(1/2)",
"value": 0.906
}
]
},
{
"resolution_limits": [1.870,1.800],
"number_observations": 26624,
"number_observations_unique": 3596,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.391
},
{
"type": "R(meas)",
"value": 0.420
},
{
"type": "I/SigI",
"value": 5.020
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 7.404
},
{
"type": "CC(1/2)",
"value": 0.965
}
]
},
{
"resolution_limits": [1.950,1.870],
"number_observations": 25697,
"number_observations_unique": 3411,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.291
},
{
"type": "R(meas)",
"value": 0.313
},
{
"type": "I/SigI",
"value": 6.880
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 7.534
},
{
"type": "CC(1/2)",
"value": 0.976
}
]
},
{
"resolution_limits": [2.030,1.950],
"number_observations": 24791,
"number_observations_unique": 3291,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.188
},
{
"type": "R(meas)",
"value": 0.202
},
{
"type": "I/SigI",
"value": 10.180
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 7.533
},
{
"type": "CC(1/2)",
"value": 0.990
}
]
},
{
"resolution_limits": [2.130,2.030],
"number_observations": 23518,
"number_observations_unique": 3170,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.134
},
{
"type": "R(meas)",
"value": 0.144
},
{
"type": "I/SigI",
"value": 13.780
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 7.419
},
{
"type": "CC(1/2)",
"value": 0.994
}
]
},
{
"resolution_limits": [2.250,2.130],
"number_observations": 20933,
"number_observations_unique": 2986,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.094
},
{
"type": "R(meas)",
"value": 0.101
},
{
"type": "I/SigI",
"value": 18.140
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 7.010
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
},
{
"resolution_limits": [2.380,2.250],
"number_observations": 20786,
"number_observations_unique": 2868,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.072
},
{
"type": "R(meas)",
"value": 0.078
},
{
"type": "I/SigI",
"value": 23.140
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 7.248
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [2.550,2.380],
"number_observations": 20751,
"number_observations_unique": 2705,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.061
},
{
"type": "R(meas)",
"value": 0.065
},
{
"type": "I/SigI",
"value": 27.990
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 7.671
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [2.750,2.550],
"number_observations": 18733,
"number_observations_unique": 2505,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.052
},
{
"type": "R(meas)",
"value": 0.055
},
{
"type": "I/SigI",
"value": 32.030
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 7.478
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [3.020,2.750],
"number_observations": 16945,
"number_observations_unique": 2330,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.044
},
{
"type": "R(meas)",
"value": 0.048
},
{
"type": "I/SigI",
"value": 36.390
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 7.273
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [3.370,3.020],
"number_observations": 13929,
"number_observations_unique": 2112,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.038
},
{
"type": "R(meas)",
"value": 0.041
},
{
"type": "I/SigI",
"value": 40.030
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 6.595
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [3.890,3.370],
"number_observations": 13742,
"number_observations_unique": 1873,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.034
},
{
"type": "R(meas)",
"value": 0.037
},
{
"type": "I/SigI",
"value": 47.370
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 7.337
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [4.770,3.890],
"number_observations": 11572,
"number_observations_unique": 1621,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.035
},
{
"type": "R(meas)",
"value": 0.038
},
{
"type": "I/SigI",
"value": 49.210
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 7.139
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [6.740,4.770],
"number_observations": 8069,
"number_observations_unique": 1281,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.035
},
{
"type": "R(meas)",
"value": 0.038
},
{
"type": "I/SigI",
"value": 46.170
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 6.299
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [45.129,6.740],
"number_observations": 5036,
"number_observations_unique": 768,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.030
},
{
"type": "R(meas)",
"value": 0.032
},
{
"type": "I/SigI",
"value": 48.040
},
{
"type": "Completeness",
"value": 99.700
},
{
"type": "Redundancy",
"value": 6.557
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
}
]
}
|