{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "c7016aca5b81a5c985a5e2b78cfa295e",
"space_group_name": "P 43 21 2",
"unit_cell": {
"a": 127.15,
"b": 127.15,
"c": 133.27,
"alpha": 90.0,
"beta": 90.0,
"gamma": 90.0
},
"wavelengths": [1.54000],
"anisotropic_diffraction": false,
"overall_refln_statistics": {
"resolution_limits": [31.790,2.300],
"number_observations": 529845,
"number_observations_unique": 48365,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.068
},
{
"type": "R(meas)",
"value": 0.071
},
{
"type": "I/SigI",
"value": 25.930
},
{
"type": "Completeness",
"value": 98.500
},
{
"type": "Redundancy",
"value": 10.955
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
"refln_shells": [
{
"resolution_limits": [2.360,2.300],
"number_observations": 9121,
"number_observations_unique": 3276,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.688
},
{
"type": "R(meas)",
"value": 0.838
},
{
"type": "I/SigI",
"value": 1.400
},
{
"type": "Completeness",
"value": 91.500
},
{
"type": "Redundancy",
"value": 2.784
},
{
"type": "CC(1/2)",
"value": 0.631
}
]
},
{
"resolution_limits": [2.420,2.360],
"number_observations": 11852,
"number_observations_unique": 3284,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.634
},
{
"type": "R(meas)",
"value": 0.740
},
{
"type": "I/SigI",
"value": 1.870
},
{
"type": "Completeness",
"value": 94.300
},
{
"type": "Redundancy",
"value": 3.609
},
{
"type": "CC(1/2)",
"value": 0.714
}
]
},
{
"resolution_limits": [2.490,2.420],
"number_observations": 15033,
"number_observations_unique": 3311,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.569
},
{
"type": "R(meas)",
"value": 0.643
},
{
"type": "I/SigI",
"value": 2.450
},
{
"type": "Completeness",
"value": 97.400
},
{
"type": "Redundancy",
"value": 4.540
},
{
"type": "CC(1/2)",
"value": 0.833
}
]
},
{
"resolution_limits": [2.570,2.490],
"number_observations": 23767,
"number_observations_unique": 3275,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.458
},
{
"type": "R(meas)",
"value": 0.493
},
{
"type": "I/SigI",
"value": 4.260
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 7.257
},
{
"type": "CC(1/2)",
"value": 0.930
}
]
},
{
"resolution_limits": [2.660,2.570],
"number_observations": 29491,
"number_observations_unique": 3195,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.402
},
{
"type": "R(meas)",
"value": 0.426
},
{
"type": "I/SigI",
"value": 5.610
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 9.230
},
{
"type": "CC(1/2)",
"value": 0.961
}
]
},
{
"resolution_limits": [2.750,2.660],
"number_observations": 36310,
"number_observations_unique": 3086,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.337
},
{
"type": "R(meas)",
"value": 0.352
},
{
"type": "I/SigI",
"value": 7.960
},
{
"type": "Completeness",
"value": 99.700
},
{
"type": "Redundancy",
"value": 11.766
},
{
"type": "CC(1/2)",
"value": 0.979
}
]
},
{
"resolution_limits": [2.850,2.750],
"number_observations": 42547,
"number_observations_unique": 2990,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.272
},
{
"type": "R(meas)",
"value": 0.282
},
{
"type": "I/SigI",
"value": 10.570
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 14.230
},
{
"type": "CC(1/2)",
"value": 0.989
}
]
},
{
"resolution_limits": [2.970,2.850],
"number_observations": 42394,
"number_observations_unique": 2882,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.207
},
{
"type": "R(meas)",
"value": 0.214
},
{
"type": "I/SigI",
"value": 14.190
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 14.710
},
{
"type": "CC(1/2)",
"value": 0.994
}
]
},
{
"resolution_limits": [3.100,2.970],
"number_observations": 40611,
"number_observations_unique": 2770,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.146
},
{
"type": "R(meas)",
"value": 0.151
},
{
"type": "I/SigI",
"value": 19.360
},
{
"type": "Completeness",
"value": 99.600
},
{
"type": "Redundancy",
"value": 14.661
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
},
{
"resolution_limits": [3.250,3.100],
"number_observations": 38837,
"number_observations_unique": 2649,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.120
},
{
"type": "R(meas)",
"value": 0.124
},
{
"type": "I/SigI",
"value": 22.940
},
{
"type": "Completeness",
"value": 99.600
},
{
"type": "Redundancy",
"value": 14.661
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [3.430,3.250],
"number_observations": 36080,
"number_observations_unique": 2516,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.087
},
{
"type": "R(meas)",
"value": 0.091
},
{
"type": "I/SigI",
"value": 31.130
},
{
"type": "Completeness",
"value": 99.600
},
{
"type": "Redundancy",
"value": 14.340
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [3.640,3.430],
"number_observations": 33303,
"number_observations_unique": 2383,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.067
},
{
"type": "R(meas)",
"value": 0.070
},
{
"type": "I/SigI",
"value": 39.840
},
{
"type": "Completeness",
"value": 99.500
},
{
"type": "Redundancy",
"value": 13.975
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [3.890,3.640],
"number_observations": 30522,
"number_observations_unique": 2253,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.054
},
{
"type": "R(meas)",
"value": 0.056
},
{
"type": "I/SigI",
"value": 49.300
},
{
"type": "Completeness",
"value": 99.500
},
{
"type": "Redundancy",
"value": 13.547
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [4.200,3.890],
"number_observations": 29487,
"number_observations_unique": 2107,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.042
},
{
"type": "R(meas)",
"value": 0.044
},
{
"type": "I/SigI",
"value": 58.050
},
{
"type": "Completeness",
"value": 99.200
},
{
"type": "Redundancy",
"value": 13.995
},
{
"type": "CC(1/2)",
"value": 1.000
}
]
},
{
"resolution_limits": [4.600,4.200],
"number_observations": 27726,
"number_observations_unique": 1952,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.034
},
{
"type": "R(meas)",
"value": 0.035
},
{
"type": "I/SigI",
"value": 70.490
},
{
"type": "Completeness",
"value": 99.400
},
{
"type": "Redundancy",
"value": 14.204
},
{
"type": "CC(1/2)",
"value": 1.000
}
]
},
{
"resolution_limits": [5.140,4.600],
"number_observations": 24818,
"number_observations_unique": 1775,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.033
},
{
"type": "R(meas)",
"value": 0.034
},
{
"type": "I/SigI",
"value": 70.320
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 13.982
},
{
"type": "CC(1/2)",
"value": 1.000
}
]
},
{
"resolution_limits": [5.940,5.140],
"number_observations": 21730,
"number_observations_unique": 1589,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.036
},
{
"type": "R(meas)",
"value": 0.037
},
{
"type": "I/SigI",
"value": 64.580
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 13.675
},
{
"type": "CC(1/2)",
"value": 1.000
}
]
},
{
"resolution_limits": [7.270,5.940],
"number_observations": 17791,
"number_observations_unique": 1358,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.034
},
{
"type": "R(meas)",
"value": 0.035
},
{
"type": "I/SigI",
"value": 64.530
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 13.101
},
{
"type": "CC(1/2)",
"value": 1.000
}
]
},
{
"resolution_limits": [10.290,7.270],
"number_observations": 12986,
"number_observations_unique": 1087,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.023
},
{
"type": "R(meas)",
"value": 0.024
},
{
"type": "I/SigI",
"value": 81.950
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 11.947
},
{
"type": "CC(1/2)",
"value": 1.000
}
]
},
{
"resolution_limits": [31.790,10.290],
"number_observations": 5439,
"number_observations_unique": 627,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.023
},
{
"type": "R(meas)",
"value": 0.024
},
{
"type": "I/SigI",
"value": 69.600
},
{
"type": "Completeness",
"value": 96.600
},
{
"type": "Redundancy",
"value": 8.675
},
{
"type": "CC(1/2)",
"value": 1.000
}
]
}
]
}
|