{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "8845246a1c8452afe436fcf6d6e638e6",
"space_group_name": "P 21 21 21",
"unit_cell": {
"a": 210.16,
"b": 452.74,
"c": 623.62,
"alpha": 90.0,
"beta": 90.0,
"gamma": 90.0
},
"wavelengths": [0.97920],
"anisotropic_diffraction": false,
"overall_refln_statistics": {
"resolution_limits": [128.400,2.500],
"number_observations": 11647854,
"number_observations_unique": 2012356,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.187
},
{
"type": "R(meas)",
"value": 0.205
},
{
"type": "I/SigI",
"value": 7.990
},
{
"type": "Completeness",
"value": 99.600
},
{
"type": "Redundancy",
"value": 5.788
},
{
"type": "CC(1/2)",
"value": 0.986
}
]
},
"refln_shells": [
{
"resolution_limits": [2.560,2.500],
"number_observations": 716271,
"number_observations_unique": 146758,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.507
},
{
"type": "R(meas)",
"value": 1.684
},
{
"type": "I/SigI",
"value": 0.930
},
{
"type": "Completeness",
"value": 98.600
},
{
"type": "Redundancy",
"value": 4.881
},
{
"type": "CC(1/2)",
"value": 0.194
}
]
},
{
"resolution_limits": [2.640,2.560],
"number_observations": 717748,
"number_observations_unique": 143589,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.235
},
{
"type": "R(meas)",
"value": 1.376
},
{
"type": "I/SigI",
"value": 1.160
},
{
"type": "Completeness",
"value": 99.100
},
{
"type": "Redundancy",
"value": 4.999
},
{
"type": "CC(1/2)",
"value": 0.272
}
]
},
{
"resolution_limits": [2.710,2.640],
"number_observations": 720223,
"number_observations_unique": 140110,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.999
},
{
"type": "R(meas)",
"value": 1.110
},
{
"type": "I/SigI",
"value": 1.450
},
{
"type": "Completeness",
"value": 99.300
},
{
"type": "Redundancy",
"value": 5.140
},
{
"type": "CC(1/2)",
"value": 0.359
}
]
},
{
"resolution_limits": [2.800,2.710],
"number_observations": 712307,
"number_observations_unique": 136359,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.810
},
{
"type": "R(meas)",
"value": 0.899
},
{
"type": "I/SigI",
"value": 1.820
},
{
"type": "Completeness",
"value": 99.500
},
{
"type": "Redundancy",
"value": 5.224
},
{
"type": "CC(1/2)",
"value": 0.474
}
]
},
{
"resolution_limits": [2.890,2.800],
"number_observations": 704450,
"number_observations_unique": 132512,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.635
},
{
"type": "R(meas)",
"value": 0.703
},
{
"type": "I/SigI",
"value": 2.350
},
{
"type": "Completeness",
"value": 99.600
},
{
"type": "Redundancy",
"value": 5.316
},
{
"type": "CC(1/2)",
"value": 0.599
}
]
},
{
"resolution_limits": [2.990,2.890],
"number_observations": 688370,
"number_observations_unique": 128212,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.477
},
{
"type": "R(meas)",
"value": 0.528
},
{
"type": "I/SigI",
"value": 3.180
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 5.369
},
{
"type": "CC(1/2)",
"value": 0.727
}
]
},
{
"resolution_limits": [3.100,2.990],
"number_observations": 646318,
"number_observations_unique": 123925,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.345
},
{
"type": "R(meas)",
"value": 0.383
},
{
"type": "I/SigI",
"value": 4.390
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 5.215
},
{
"type": "CC(1/2)",
"value": 0.824
}
]
},
{
"resolution_limits": [3.230,3.100],
"number_observations": 655102,
"number_observations_unique": 119030,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.262
},
{
"type": "R(meas)",
"value": 0.289
},
{
"type": "I/SigI",
"value": 6.130
},
{
"type": "Completeness",
"value": 99.600
},
{
"type": "Redundancy",
"value": 5.504
},
{
"type": "CC(1/2)",
"value": 0.890
}
]
},
{
"resolution_limits": [3.370,3.230],
"number_observations": 718258,
"number_observations_unique": 114568,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.225
},
{
"type": "R(meas)",
"value": 0.245
},
{
"type": "I/SigI",
"value": 8.030
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 6.269
},
{
"type": "CC(1/2)",
"value": 0.930
}
]
},
{
"resolution_limits": [3.540,3.370],
"number_observations": 705636,
"number_observations_unique": 109602,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.200
},
{
"type": "R(meas)",
"value": 0.217
},
{
"type": "I/SigI",
"value": 9.380
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 6.438
},
{
"type": "CC(1/2)",
"value": 0.945
}
]
},
{
"resolution_limits": [3.730,3.540],
"number_observations": 679499,
"number_observations_unique": 104290,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.176
},
{
"type": "R(meas)",
"value": 0.192
},
{
"type": "I/SigI",
"value": 11.010
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 6.515
},
{
"type": "CC(1/2)",
"value": 0.956
}
]
},
{
"resolution_limits": [3.950,3.730],
"number_observations": 646121,
"number_observations_unique": 98774,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.156
},
{
"type": "R(meas)",
"value": 0.170
},
{
"type": "I/SigI",
"value": 12.860
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 6.541
},
{
"type": "CC(1/2)",
"value": 0.964
}
]
},
{
"resolution_limits": [4.230,3.950],
"number_observations": 598427,
"number_observations_unique": 92833,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.141
},
{
"type": "R(meas)",
"value": 0.154
},
{
"type": "I/SigI",
"value": 14.270
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 6.446
},
{
"type": "CC(1/2)",
"value": 0.970
}
]
},
{
"resolution_limits": [4.560,4.230],
"number_observations": 515255,
"number_observations_unique": 86379,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.126
},
{
"type": "R(meas)",
"value": 0.138
},
{
"type": "I/SigI",
"value": 15.230
},
{
"type": "Completeness",
"value": 99.700
},
{
"type": "Redundancy",
"value": 5.965
},
{
"type": "CC(1/2)",
"value": 0.972
}
]
},
{
"resolution_limits": [5.000,4.560],
"number_observations": 509588,
"number_observations_unique": 79550,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.117
},
{
"type": "R(meas)",
"value": 0.127
},
{
"type": "I/SigI",
"value": 16.980
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 6.406
},
{
"type": "CC(1/2)",
"value": 0.979
}
]
},
{
"resolution_limits": [5.590,5.000],
"number_observations": 492577,
"number_observations_unique": 72233,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.107
},
{
"type": "R(meas)",
"value": 0.116
},
{
"type": "I/SigI",
"value": 18.640
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 6.819
},
{
"type": "CC(1/2)",
"value": 0.985
}
]
},
{
"resolution_limits": [6.450,5.590],
"number_observations": 435114,
"number_observations_unique": 63872,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.097
},
{
"type": "R(meas)",
"value": 0.105
},
{
"type": "I/SigI",
"value": 18.660
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 6.812
},
{
"type": "CC(1/2)",
"value": 0.988
}
]
},
{
"resolution_limits": [7.910,6.450],
"number_observations": 359971,
"number_observations_unique": 54193,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.083
},
{
"type": "R(meas)",
"value": 0.090
},
{
"type": "I/SigI",
"value": 19.060
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 6.642
},
{
"type": "CC(1/2)",
"value": 0.992
}
]
},
{
"resolution_limits": [11.180,7.910],
"number_observations": 263827,
"number_observations_unique": 42066,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.064
},
{
"type": "R(meas)",
"value": 0.070
},
{
"type": "I/SigI",
"value": 20.260
},
{
"type": "Completeness",
"value": 99.600
},
{
"type": "Redundancy",
"value": 6.272
},
{
"type": "CC(1/2)",
"value": 0.995
}
]
},
{
"resolution_limits": [128.400,11.180],
"number_observations": 162792,
"number_observations_unique": 23501,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.051
},
{
"type": "R(meas)",
"value": 0.056
},
{
"type": "I/SigI",
"value": 23.600
},
{
"type": "Completeness",
"value": 98.700
},
{
"type": "Redundancy",
"value": 6.927
},
{
"type": "CC(1/2)",
"value": 0.996
}
]
}
]
}
|