{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "4cb3b4ac58aecce56ef58b3a784a965b",
"space_group_name": "P 2 21 21",
"unit_cell": {
"a": 31.835,
"b": 53.161,
"c": 72.060,
"alpha": 90.0,
"beta": 90.0,
"gamma": 90.0
},
"wavelengths": [1.00000],
"anisotropic_diffraction": false,
"overall_refln_statistics": {
"resolution_limits": [36.03,1.480],
"number_observations": 131946,
"number_observations_unique": 21115,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.095
},
{
"type": "R(meas)",
"value": 0.096
},
{
"type": "I/SigI",
"value": 9.490
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 6.390
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
"refln_shells": [
{
"resolution_limits": [1.520,1.480],
"number_observations": 10040,
"number_observations_unique": 1541,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.597
},
{
"type": "R(meas)",
"value": 1.735
},
{
"type": "I/SigI",
"value": 1.260
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 6.515
},
{
"type": "CC(1/2)",
"value": 0.495
}
]
},
{
"resolution_limits": [1.560,1.520],
"number_observations": 9612,
"number_observations_unique": 1461,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.244
},
{
"type": "R(meas)",
"value": 1.351
},
{
"type": "I/SigI",
"value": 1.730
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 6.579
},
{
"type": "CC(1/2)",
"value": 0.579
}
]
},
{
"resolution_limits": [1.610,1.560],
"number_observations": 9425,
"number_observations_unique": 1470,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.935
},
{
"type": "R(meas)",
"value": 1.018
},
{
"type": "I/SigI",
"value": 2.340
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 6.412
},
{
"type": "CC(1/2)",
"value": 0.714
}
]
},
{
"resolution_limits": [1.650,1.610],
"number_observations": 8859,
"number_observations_unique": 1393,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.813
},
{
"type": "R(meas)",
"value": 0.886
},
{
"type": "I/SigI",
"value": 2.680
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 6.360
},
{
"type": "CC(1/2)",
"value": 0.783
}
]
},
{
"resolution_limits": [1.710,1.650],
"number_observations": 8161,
"number_observations_unique": 1366,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.632
},
{
"type": "R(meas)",
"value": 0.693
},
{
"type": "I/SigI",
"value": 3.510
},
{
"type": "Completeness",
"value": 99.600
},
{
"type": "Redundancy",
"value": 5.974
},
{
"type": "CC(1/2)",
"value": 0.821
}
]
},
{
"resolution_limits": [1.770,1.710],
"number_observations": 7928,
"number_observations_unique": 1360,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.491
},
{
"type": "R(meas)",
"value": 0.541
},
{
"type": "I/SigI",
"value": 4.260
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 5.829
},
{
"type": "CC(1/2)",
"value": 0.886
}
]
},
{
"resolution_limits": [1.840,1.770],
"number_observations": 8320,
"number_observations_unique": 1261,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.363
},
{
"type": "R(meas)",
"value": 0.395
},
{
"type": "I/SigI",
"value": 6.230
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 6.598
},
{
"type": "CC(1/2)",
"value": 0.952
}
]
},
{
"resolution_limits": [1.910,1.840],
"number_observations": 8055,
"number_observations_unique": 1231,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.253
},
{
"type": "R(meas)",
"value": 0.275
},
{
"type": "I/SigI",
"value": 8.580
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 6.543
},
{
"type": "CC(1/2)",
"value": 0.976
}
]
},
{
"resolution_limits": [2.000,1.910],
"number_observations": 8095,
"number_observations_unique": 1215,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.194
},
{
"type": "R(meas)",
"value": 0.211
},
{
"type": "I/SigI",
"value": 11.510
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 6.663
},
{
"type": "CC(1/2)",
"value": 0.984
}
]
},
{
"resolution_limits": [2.090,2.000],
"number_observations": 7401,
"number_observations_unique": 1120,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.159
},
{
"type": "R(meas)",
"value": 0.173
},
{
"type": "I/SigI",
"value": 13.700
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 6.608
},
{
"type": "CC(1/2)",
"value": 0.985
}
]
},
{
"resolution_limits": [2.210,2.090],
"number_observations": 7019,
"number_observations_unique": 1094,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.125
},
{
"type": "R(meas)",
"value": 0.136
},
{
"type": "I/SigI",
"value": 16.160
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 6.416
},
{
"type": "CC(1/2)",
"value": 0.991
}
]
},
{
"resolution_limits": [2.340,2.210],
"number_observations": 6124,
"number_observations_unique": 1025,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.111
},
{
"type": "R(meas)",
"value": 0.121
},
{
"type": "I/SigI",
"value": 17.170
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 5.975
},
{
"type": "CC(1/2)",
"value": 0.991
}
]
},
{
"resolution_limits": [2.500,2.340],
"number_observations": 5559,
"number_observations_unique": 987,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.090
},
{
"type": "R(meas)",
"value": 0.100
},
{
"type": "I/SigI",
"value": 18.950
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 5.632
},
{
"type": "CC(1/2)",
"value": 0.993
}
]
},
{
"resolution_limits": [2.700,2.500],
"number_observations": 5963,
"number_observations_unique": 912,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.075
},
{
"type": "R(meas)",
"value": 0.082
},
{
"type": "I/SigI",
"value": 22.710
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 6.538
},
{
"type": "CC(1/2)",
"value": 0.996
}
]
},
{
"resolution_limits": [2.960,2.700],
"number_observations": 5358,
"number_observations_unique": 845,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.064
},
{
"type": "R(meas)",
"value": 0.070
},
{
"type": "I/SigI",
"value": 25.990
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 6.341
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
},
{
"resolution_limits": [3.310,2.960],
"number_observations": 4681,
"number_observations_unique": 766,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.051
},
{
"type": "R(meas)",
"value": 0.056
},
{
"type": "I/SigI",
"value": 29.790
},
{
"type": "Completeness",
"value": 99.700
},
{
"type": "Redundancy",
"value": 6.111
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [3.820,3.310],
"number_observations": 3939,
"number_observations_unique": 679,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.043
},
{
"type": "R(meas)",
"value": 0.047
},
{
"type": "I/SigI",
"value": 32.600
},
{
"type": "Completeness",
"value": 99.400
},
{
"type": "Redundancy",
"value": 5.801
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [4.680,3.820],
"number_observations": 2968,
"number_observations_unique": 590,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.041
},
{
"type": "R(meas)",
"value": 0.045
},
{
"type": "I/SigI",
"value": 32.140
},
{
"type": "Completeness",
"value": 99.200
},
{
"type": "Redundancy",
"value": 5.031
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
},
{
"resolution_limits": [6.620,4.680],
"number_observations": 2870,
"number_observations_unique": 479,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.037
},
{
"type": "R(meas)",
"value": 0.040
},
{
"type": "I/SigI",
"value": 35.320
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 5.992
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [36.030,6.620],
"number_observations": 1569,
"number_observations_unique": 292,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.035
},
{
"type": "R(meas)",
"value": 0.039
},
{
"type": "I/SigI",
"value": 33.440
},
{
"type": "Completeness",
"value": 99.000
},
{
"type": "Redundancy",
"value": 5.373
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
}
]
}
|