{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "23b5a06e8565a0825c35ff0d69f8af87",
"space_group_name": "H 3",
"unit_cell": {
"a": 135.236,
"b": 135.236,
"c": 235.217,
"alpha": 90.0,
"beta": 90.0,
"gamma": 120.0
},
"wavelengths": [1.00000],
"anisotropic_diffraction": false,
"overall_refln_statistics": {
"resolution_limits": [43.50,2.160],
"number_observations": 444937,
"number_observations_unique": 85996,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.102
},
{
"type": "R(meas)",
"value": 0.113
},
{
"type": "I/SigI",
"value": 12.220
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 5.174
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
"refln_shells": [
{
"resolution_limits": [2.220,2.160],
"number_observations": 33148,
"number_observations_unique": 6402,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.378
},
{
"type": "R(meas)",
"value": 1.535
},
{
"type": "I/SigI",
"value": 1.250
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 5.178
},
{
"type": "CC(1/2)",
"value": 0.458
}
]
},
{
"resolution_limits": [2.280,2.220],
"number_observations": 29909,
"number_observations_unique": 6165,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.308
},
{
"type": "R(meas)",
"value": 1.469
},
{
"type": "I/SigI",
"value": 1.360
},
{
"type": "Completeness",
"value": 99.700
},
{
"type": "Redundancy",
"value": 4.851
},
{
"type": "CC(1/2)",
"value": 0.513
}
]
},
{
"resolution_limits": [2.340,2.280],
"number_observations": 30194,
"number_observations_unique": 6015,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.912
},
{
"type": "R(meas)",
"value": 1.019
},
{
"type": "I/SigI",
"value": 1.870
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 5.020
},
{
"type": "CC(1/2)",
"value": 0.664
}
]
},
{
"resolution_limits": [2.410,2.340],
"number_observations": 31122,
"number_observations_unique": 5860,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.742
},
{
"type": "R(meas)",
"value": 0.824
},
{
"type": "I/SigI",
"value": 2.330
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 5.311
},
{
"type": "CC(1/2)",
"value": 0.755
}
]
},
{
"resolution_limits": [2.490,2.410],
"number_observations": 30365,
"number_observations_unique": 5686,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.603
},
{
"type": "R(meas)",
"value": 0.669
},
{
"type": "I/SigI",
"value": 2.860
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 5.340
},
{
"type": "CC(1/2)",
"value": 0.817
}
]
},
{
"resolution_limits": [2.580,2.490],
"number_observations": 28950,
"number_observations_unique": 5490,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.471
},
{
"type": "R(meas)",
"value": 0.524
},
{
"type": "I/SigI",
"value": 3.630
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 5.273
},
{
"type": "CC(1/2)",
"value": 0.874
}
]
},
{
"resolution_limits": [2.680,2.580],
"number_observations": 27073,
"number_observations_unique": 5288,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.377
},
{
"type": "R(meas)",
"value": 0.420
},
{
"type": "I/SigI",
"value": 4.520
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 5.120
},
{
"type": "CC(1/2)",
"value": 0.914
}
]
},
{
"resolution_limits": [2.790,2.680],
"number_observations": 25253,
"number_observations_unique": 5118,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.316
},
{
"type": "R(meas)",
"value": 0.354
},
{
"type": "I/SigI",
"value": 5.290
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 4.934
},
{
"type": "CC(1/2)",
"value": 0.932
}
]
},
{
"resolution_limits": [2.910,2.790],
"number_observations": 25118,
"number_observations_unique": 4925,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.233
},
{
"type": "R(meas)",
"value": 0.260
},
{
"type": "I/SigI",
"value": 7.040
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 5.100
},
{
"type": "CC(1/2)",
"value": 0.967
}
]
},
{
"resolution_limits": [3.050,2.910],
"number_observations": 24979,
"number_observations_unique": 4619,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.179
},
{
"type": "R(meas)",
"value": 0.198
},
{
"type": "I/SigI",
"value": 9.210
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 5.408
},
{
"type": "CC(1/2)",
"value": 0.980
}
]
},
{
"resolution_limits": [3.220,3.050],
"number_observations": 23956,
"number_observations_unique": 4457,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.133
},
{
"type": "R(meas)",
"value": 0.148
},
{
"type": "I/SigI",
"value": 12.110
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 5.375
},
{
"type": "CC(1/2)",
"value": 0.989
}
]
},
{
"resolution_limits": [3.420,3.220],
"number_observations": 22143,
"number_observations_unique": 4188,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.094
},
{
"type": "R(meas)",
"value": 0.104
},
{
"type": "I/SigI",
"value": 16.530
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 5.287
},
{
"type": "CC(1/2)",
"value": 0.994
}
]
},
{
"resolution_limits": [3.650,3.420],
"number_observations": 19716,
"number_observations_unique": 3980,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.069
},
{
"type": "R(meas)",
"value": 0.077
},
{
"type": "I/SigI",
"value": 21.610
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 4.954
},
{
"type": "CC(1/2)",
"value": 0.996
}
]
},
{
"resolution_limits": [3.940,3.650],
"number_observations": 18879,
"number_observations_unique": 3682,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.054
},
{
"type": "R(meas)",
"value": 0.060
},
{
"type": "I/SigI",
"value": 27.170
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 5.127
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
},
{
"resolution_limits": [4.320,3.940],
"number_observations": 18268,
"number_observations_unique": 3359,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.042
},
{
"type": "R(meas)",
"value": 0.046
},
{
"type": "I/SigI",
"value": 33.380
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 5.439
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [4.830,4.320],
"number_observations": 16275,
"number_observations_unique": 3072,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.037
},
{
"type": "R(meas)",
"value": 0.041
},
{
"type": "I/SigI",
"value": 37.020
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 5.298
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [5.580,4.830],
"number_observations": 13292,
"number_observations_unique": 2693,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.036
},
{
"type": "R(meas)",
"value": 0.041
},
{
"type": "I/SigI",
"value": 35.510
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 4.936
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [6.830,5.580],
"number_observations": 12218,
"number_observations_unique": 2272,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.038
},
{
"type": "R(meas)",
"value": 0.042
},
{
"type": "I/SigI",
"value": 35.550
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 5.378
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [9.660,6.830],
"number_observations": 9183,
"number_observations_unique": 1774,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.029
},
{
"type": "R(meas)",
"value": 0.032
},
{
"type": "I/SigI",
"value": 46.350
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 5.176
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [43.500,9.660],
"number_observations": 4896,
"number_observations_unique": 951,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.027
},
{
"type": "R(meas)",
"value": 0.030
},
{
"type": "I/SigI",
"value": 54.100
},
{
"type": "Completeness",
"value": 99.000
},
{
"type": "Redundancy",
"value": 5.148
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
}
]
}
|