{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "08c44ef8c8af6df71cda3850820ad2bb",
"space_group_name": "P 21 21 21",
"unit_cell": {
"a": 209.02,
"b": 447.76,
"c": 618.39,
"alpha": 90.0,
"beta": 90.0,
"gamma": 90.0
},
"wavelengths": [0.97950],
"anisotropic_diffraction": false,
"overall_refln_statistics": {
"resolution_limits": [254.428,2.750],
"number_observations": 6267855,
"number_observations_unique": 1475480,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.214
},
{
"type": "R(meas)",
"value": 0.244
},
{
"type": "I/SigI",
"value": 6.970
},
{
"type": "Completeness",
"value": 99.500
},
{
"type": "Redundancy",
"value": 4.248
},
{
"type": "CC(1/2)",
"value": 0.989
}
]
},
"refln_shells": [
{
"resolution_limits": [2.820,2.750],
"number_observations": 473194,
"number_observations_unique": 109000,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.959
},
{
"type": "R(meas)",
"value": 2.229
},
{
"type": "I/SigI",
"value": 0.790
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 4.341
},
{
"type": "CC(1/2)",
"value": 0.139
}
]
},
{
"resolution_limits": [2.900,2.820],
"number_observations": 457300,
"number_observations_unique": 106159,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.462
},
{
"type": "R(meas)",
"value": 1.666
},
{
"type": "I/SigI",
"value": 1.060
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 4.308
},
{
"type": "CC(1/2)",
"value": 0.212
}
]
},
{
"resolution_limits": [2.980,2.900],
"number_observations": 438620,
"number_observations_unique": 103145,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.096
},
{
"type": "R(meas)",
"value": 1.251
},
{
"type": "I/SigI",
"value": 1.390
},
{
"type": "Completeness",
"value": 99.600
},
{
"type": "Redundancy",
"value": 4.252
},
{
"type": "CC(1/2)",
"value": 0.299
}
]
},
{
"resolution_limits": [3.070,2.980],
"number_observations": 407751,
"number_observations_unique": 100095,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.797
},
{
"type": "R(meas)",
"value": 0.916
},
{
"type": "I/SigI",
"value": 1.860
},
{
"type": "Completeness",
"value": 99.500
},
{
"type": "Redundancy",
"value": 4.074
},
{
"type": "CC(1/2)",
"value": 0.433
}
]
},
{
"resolution_limits": [3.180,3.070],
"number_observations": 379205,
"number_observations_unique": 96758,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.565
},
{
"type": "R(meas)",
"value": 0.654
},
{
"type": "I/SigI",
"value": 2.520
},
{
"type": "Completeness",
"value": 99.300
},
{
"type": "Redundancy",
"value": 3.919
},
{
"type": "CC(1/2)",
"value": 0.556
}
]
},
{
"resolution_limits": [3.290,3.180],
"number_observations": 417206,
"number_observations_unique": 94116,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.444
},
{
"type": "R(meas)",
"value": 0.504
},
{
"type": "I/SigI",
"value": 3.430
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 4.433
},
{
"type": "CC(1/2)",
"value": 0.706
}
]
},
{
"resolution_limits": [3.410,3.290],
"number_observations": 402907,
"number_observations_unique": 91024,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.369
},
{
"type": "R(meas)",
"value": 0.419
},
{
"type": "I/SigI",
"value": 4.180
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 4.426
},
{
"type": "CC(1/2)",
"value": 0.785
}
]
},
{
"resolution_limits": [3.550,3.410],
"number_observations": 381887,
"number_observations_unique": 87605,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.317
},
{
"type": "R(meas)",
"value": 0.361
},
{
"type": "I/SigI",
"value": 4.830
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 4.359
},
{
"type": "CC(1/2)",
"value": 0.823
}
]
},
{
"resolution_limits": [3.710,3.550],
"number_observations": 362218,
"number_observations_unique": 83968,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.261
},
{
"type": "R(meas)",
"value": 0.298
},
{
"type": "I/SigI",
"value": 5.800
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 4.314
},
{
"type": "CC(1/2)",
"value": 0.878
}
]
},
{
"resolution_limits": [3.890,3.710],
"number_observations": 336304,
"number_observations_unique": 80160,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.214
},
{
"type": "R(meas)",
"value": 0.245
},
{
"type": "I/SigI",
"value": 6.920
},
{
"type": "Completeness",
"value": 99.600
},
{
"type": "Redundancy",
"value": 4.195
},
{
"type": "CC(1/2)",
"value": 0.912
}
]
},
{
"resolution_limits": [4.100,3.890],
"number_observations": 294673,
"number_observations_unique": 75312,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.175
},
{
"type": "R(meas)",
"value": 0.203
},
{
"type": "I/SigI",
"value": 7.960
},
{
"type": "Completeness",
"value": 98.200
},
{
"type": "Redundancy",
"value": 3.913
},
{
"type": "CC(1/2)",
"value": 0.933
}
]
},
{
"resolution_limits": [4.350,4.100],
"number_observations": 312421,
"number_observations_unique": 72285,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.154
},
{
"type": "R(meas)",
"value": 0.176
},
{
"type": "I/SigI",
"value": 9.760
},
{
"type": "Completeness",
"value": 99.700
},
{
"type": "Redundancy",
"value": 4.322
},
{
"type": "CC(1/2)",
"value": 0.956
}
]
},
{
"resolution_limits": [4.650,4.350],
"number_observations": 299261,
"number_observations_unique": 67956,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.132
},
{
"type": "R(meas)",
"value": 0.151
},
{
"type": "I/SigI",
"value": 11.420
},
{
"type": "Completeness",
"value": 99.700
},
{
"type": "Redundancy",
"value": 4.404
},
{
"type": "CC(1/2)",
"value": 0.969
}
]
},
{
"resolution_limits": [5.020,4.650],
"number_observations": 274740,
"number_observations_unique": 63301,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.116
},
{
"type": "R(meas)",
"value": 0.132
},
{
"type": "I/SigI",
"value": 12.720
},
{
"type": "Completeness",
"value": 99.600
},
{
"type": "Redundancy",
"value": 4.340
},
{
"type": "CC(1/2)",
"value": 0.976
}
]
},
{
"resolution_limits": [5.500,5.020],
"number_observations": 246055,
"number_observations_unique": 58189,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.100
},
{
"type": "R(meas)",
"value": 0.115
},
{
"type": "I/SigI",
"value": 14.070
},
{
"type": "Completeness",
"value": 99.200
},
{
"type": "Redundancy",
"value": 4.229
},
{
"type": "CC(1/2)",
"value": 0.983
}
]
},
{
"resolution_limits": [6.150,5.500],
"number_observations": 202133,
"number_observations_unique": 52106,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.090
},
{
"type": "R(meas)",
"value": 0.104
},
{
"type": "I/SigI",
"value": 14.010
},
{
"type": "Completeness",
"value": 98.200
},
{
"type": "Redundancy",
"value": 3.879
},
{
"type": "CC(1/2)",
"value": 0.986
}
]
},
{
"resolution_limits": [7.100,6.150],
"number_observations": 208733,
"number_observations_unique": 46821,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.081
},
{
"type": "R(meas)",
"value": 0.092
},
{
"type": "I/SigI",
"value": 16.060
},
{
"type": "Completeness",
"value": 99.700
},
{
"type": "Redundancy",
"value": 4.458
},
{
"type": "CC(1/2)",
"value": 0.992
}
]
},
{
"resolution_limits": [8.700,7.100],
"number_observations": 174814,
"number_observations_unique": 39719,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.059
},
{
"type": "R(meas)",
"value": 0.068
},
{
"type": "I/SigI",
"value": 20.230
},
{
"type": "Completeness",
"value": 99.600
},
{
"type": "Redundancy",
"value": 4.401
},
{
"type": "CC(1/2)",
"value": 0.995
}
]
},
{
"resolution_limits": [12.300,8.700],
"number_observations": 122371,
"number_observations_unique": 30500,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.042
},
{
"type": "R(meas)",
"value": 0.048
},
{
"type": "I/SigI",
"value": 25.120
},
{
"type": "Completeness",
"value": 98.200
},
{
"type": "Redundancy",
"value": 4.012
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
},
{
"resolution_limits": [254.428,12.300],
"number_observations": 76062,
"number_observations_unique": 17261,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.032
},
{
"type": "R(meas)",
"value": 0.037
},
{
"type": "I/SigI",
"value": 34.120
},
{
"type": "Completeness",
"value": 98.400
},
{
"type": "Redundancy",
"value": 4.407
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
}
]
}
|