{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "2b7011723ca470de9a4fe88214d515dc",
"space_group_name": "P 21 21 21",
"unit_cell": {
"a": 40.07,
"b": 48.87,
"c": 55.10,
"alpha": 90.0,
"beta": 90.0,
"gamma": 90.0
},
"wavelengths": [1.00005],
"anisotropic_diffraction": false,
"overall_refln_statistics": {
"resolution_limits": [36.590,1.270],
"number_observations": 178907,
"number_observations_unique": 28241,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.069
},
{
"type": "R(meas)",
"value": 0.075
},
{
"type": "I/SigI",
"value": 9.490
},
{
"type": "Completeness",
"value": 96.500
},
{
"type": "Redundancy",
"value": 6.34
},
{
"type": "CC(1/2)",
"value": 0.996
}
]
},
"refln_shells": [
{
"resolution_limits": [1.300,1.270],
"number_observations": 4483,
"number_observations_unique": 1521,
"quality_factors": [
{
"type": "R(merge)",
"value": 3.425
},
{
"type": "R(meas)",
"value": 4.169
},
{
"type": "I/SigI",
"value": 0.250
},
{
"type": "Completeness",
"value": 72.100
},
{
"type": "Redundancy",
"value": 2.947
},
{
"type": "CC(1/2)",
"value": 0.222
}
]
},
{
"resolution_limits": [1.340,1.300],
"number_observations": 5846,
"number_observations_unique": 1787,
"quality_factors": [
{
"type": "R(merge)",
"value": 2.372
},
{
"type": "R(meas)",
"value": 2.818
},
{
"type": "I/SigI",
"value": 0.390
},
{
"type": "Completeness",
"value": 84.900
},
{
"type": "Redundancy",
"value": 3.271
},
{
"type": "CC(1/2)",
"value": 0.325
}
]
},
{
"resolution_limits": [1.380,1.340],
"number_observations": 7172,
"number_observations_unique": 1915,
"quality_factors": [
{
"type": "R(merge)",
"value": 2.091
},
{
"type": "R(meas)",
"value": 2.428
},
{
"type": "I/SigI",
"value": 0.560
},
{
"type": "Completeness",
"value": 95.600
},
{
"type": "Redundancy",
"value": 3.745
},
{
"type": "CC(1/2)",
"value": 0.561
}
]
},
{
"resolution_limits": [1.420,1.380],
"number_observations": 9925,
"number_observations_unique": 1934,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.583
},
{
"type": "R(meas)",
"value": 1.761
},
{
"type": "I/SigI",
"value": 0.880
},
{
"type": "Completeness",
"value": 98.400
},
{
"type": "Redundancy",
"value": 5.132
},
{
"type": "CC(1/2)",
"value": 0.678
}
]
},
{
"resolution_limits": [1.470,1.420],
"number_observations": 13549,
"number_observations_unique": 1893,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.320
},
{
"type": "R(meas)",
"value": 1.424
},
{
"type": "I/SigI",
"value": 1.400
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 7.157
},
{
"type": "CC(1/2)",
"value": 0.861
}
]
},
{
"resolution_limits": [1.520,1.470],
"number_observations": 13219,
"number_observations_unique": 1842,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.888
},
{
"type": "R(meas)",
"value": 0.958
},
{
"type": "I/SigI",
"value": 2.120
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 7.176
},
{
"type": "CC(1/2)",
"value": 0.917
}
]
},
{
"resolution_limits": [1.580,1.520],
"number_observations": 13134,
"number_observations_unique": 1794,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.683
},
{
"type": "R(meas)",
"value": 0.736
},
{
"type": "I/SigI",
"value": 2.810
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 7.321
},
{
"type": "CC(1/2)",
"value": 0.936
}
]
},
{
"resolution_limits": [1.640,1.580],
"number_observations": 11788,
"number_observations_unique": 1712,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.488
},
{
"type": "R(meas)",
"value": 0.528
},
{
"type": "I/SigI",
"value": 3.750
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 6.886
},
{
"type": "CC(1/2)",
"value": 0.969
}
]
},
{
"resolution_limits": [1.710,1.640],
"number_observations": 12652,
"number_observations_unique": 1656,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.346
},
{
"type": "R(meas)",
"value": 0.371
},
{
"type": "I/SigI",
"value": 5.380
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 7.640
},
{
"type": "CC(1/2)",
"value": 0.983
}
]
},
{
"resolution_limits": [1.800,1.710],
"number_observations": 11866,
"number_observations_unique": 1584,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.243
},
{
"type": "R(meas)",
"value": 0.261
},
{
"type": "I/SigI",
"value": 7.410
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 7.491
},
{
"type": "CC(1/2)",
"value": 0.993
}
]
},
{
"resolution_limits": [1.890,1.800],
"number_observations": 10713,
"number_observations_unique": 1511,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.147
},
{
"type": "R(meas)",
"value": 0.159
},
{
"type": "I/SigI",
"value": 10.730
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 7.090
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
},
{
"resolution_limits": [2.010,1.890],
"number_observations": 10304,
"number_observations_unique": 1435,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.104
},
{
"type": "R(meas)",
"value": 0.112
},
{
"type": "I/SigI",
"value": 14.460
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 7.180
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
},
{
"resolution_limits": [2.150,2.010],
"number_observations": 9988,
"number_observations_unique": 1338,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.082
},
{
"type": "R(meas)",
"value": 0.088
},
{
"type": "I/SigI",
"value": 19.010
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 7.465
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
},
{
"resolution_limits": [2.320,2.150],
"number_observations": 9353,
"number_observations_unique": 1274,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.072
},
{
"type": "R(meas)",
"value": 0.077
},
{
"type": "I/SigI",
"value": 21.600
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 7.341
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
},
{
"resolution_limits": [2.540,2.320],
"number_observations": 8106,
"number_observations_unique": 1185,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.065
},
{
"type": "R(meas)",
"value": 0.071
},
{
"type": "I/SigI",
"value": 22.570
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 6.841
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [2.840,2.540],
"number_observations": 7898,
"number_observations_unique": 1053,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.058
},
{
"type": "R(meas)",
"value": 0.063
},
{
"type": "I/SigI",
"value": 26.590
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 7.500
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [3.280,2.840],
"number_observations": 6747,
"number_observations_unique": 951,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.055
},
{
"type": "R(meas)",
"value": 0.060
},
{
"type": "I/SigI",
"value": 28.130
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 7.095
},
{
"type": "CC(1/2)",
"value": 0.993
}
]
},
{
"resolution_limits": [4.020,3.280],
"number_observations": 5361,
"number_observations_unique": 819,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.053
},
{
"type": "R(meas)",
"value": 0.058
},
{
"type": "I/SigI",
"value": 29.030
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 6.546
},
{
"type": "CC(1/2)",
"value": 0.996
}
]
},
{
"resolution_limits": [5.680,4.020],
"number_observations": 4469,
"number_observations_unique": 644,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.053
},
{
"type": "R(meas)",
"value": 0.058
},
{
"type": "I/SigI",
"value": 30.380
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 6.939
},
{
"type": "CC(1/2)",
"value": 0.996
}
]
},
{
"resolution_limits": [36.590,5.680],
"number_observations": 2334,
"number_observations_unique": 393,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.056
},
{
"type": "R(meas)",
"value": 0.062
},
{
"type": "I/SigI",
"value": 27.370
},
{
"type": "Completeness",
"value": 99.500
},
{
"type": "Redundancy",
"value": 5.939
}
]
}
]
}
|