{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "53d5565558106a971a3eeea035c04218",
"space_group_name": "C 2 2 21",
"unit_cell": {
"a": 45.65,
"b": 104.82,
"c": 169.12,
"alpha": 90.0,
"beta": 90.0,
"gamma": 90.0
},
"wavelengths": [0.97949],
"anisotropic_diffraction": false,
"overall_refln_statistics": {
"resolution_limits": [52.460,2.300],
"number_observations": 129190,
"number_observations_unique": 18495,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.106
},
{
"type": "R(meas)",
"value": 0.115
},
{
"type": "I/SigI",
"value": 11.400
},
{
"type": "Completeness",
"value": 99.600
},
{
"type": "Redundancy",
"value": 6.985
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
},
"refln_shells": [
{
"resolution_limits": [2.360,2.300],
"number_observations": 9374,
"number_observations_unique": 1324,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.304
},
{
"type": "R(meas)",
"value": 1.408
},
{
"type": "I/SigI",
"value": 1.370
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 7.080
},
{
"type": "CC(1/2)",
"value": 0.489
}
]
},
{
"resolution_limits": [2.420,2.360],
"number_observations": 9739,
"number_observations_unique": 1314,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.032
},
{
"type": "R(meas)",
"value": 1.110
},
{
"type": "I/SigI",
"value": 1.890
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 7.412
},
{
"type": "CC(1/2)",
"value": 0.567
}
]
},
{
"resolution_limits": [2.490,2.420],
"number_observations": 9629,
"number_observations_unique": 1305,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.893
},
{
"type": "R(meas)",
"value": 0.960
},
{
"type": "I/SigI",
"value": 2.150
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 7.379
},
{
"type": "CC(1/2)",
"value": 0.667
}
]
},
{
"resolution_limits": [2.570,2.490],
"number_observations": 8867,
"number_observations_unique": 1220,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.736
},
{
"type": "R(meas)",
"value": 0.792
},
{
"type": "I/SigI",
"value": 2.750
},
{
"type": "Completeness",
"value": 99.700
},
{
"type": "Redundancy",
"value": 7.268
},
{
"type": "CC(1/2)",
"value": 0.781
}
]
},
{
"resolution_limits": [2.660,2.570],
"number_observations": 8326,
"number_observations_unique": 1197,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.572
},
{
"type": "R(meas)",
"value": 0.619
},
{
"type": "I/SigI",
"value": 3.470
},
{
"type": "Completeness",
"value": 99.300
},
{
"type": "Redundancy",
"value": 6.956
},
{
"type": "CC(1/2)",
"value": 0.886
}
]
},
{
"resolution_limits": [2.750,2.660],
"number_observations": 8530,
"number_observations_unique": 1174,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.489
},
{
"type": "R(meas)",
"value": 0.527
},
{
"type": "I/SigI",
"value": 4.250
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 7.266
},
{
"type": "CC(1/2)",
"value": 0.919
}
]
},
{
"resolution_limits": [2.850,2.750],
"number_observations": 8247,
"number_observations_unique": 1146,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.343
},
{
"type": "R(meas)",
"value": 0.370
},
{
"type": "I/SigI",
"value": 6.140
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 7.196
},
{
"type": "CC(1/2)",
"value": 0.960
}
]
},
{
"resolution_limits": [2.970,2.850],
"number_observations": 7535,
"number_observations_unique": 1067,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.255
},
{
"type": "R(meas)",
"value": 0.275
},
{
"type": "I/SigI",
"value": 8.130
},
{
"type": "Completeness",
"value": 99.300
},
{
"type": "Redundancy",
"value": 7.062
},
{
"type": "CC(1/2)",
"value": 0.970
}
]
},
{
"resolution_limits": [3.100,2.970],
"number_observations": 7715,
"number_observations_unique": 1043,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.188
},
{
"type": "R(meas)",
"value": 0.202
},
{
"type": "I/SigI",
"value": 11.090
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 7.397
},
{
"type": "CC(1/2)",
"value": 0.985
}
]
},
{
"resolution_limits": [3.250,3.100],
"number_observations": 7323,
"number_observations_unique": 1008,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.152
},
{
"type": "R(meas)",
"value": 0.163
},
{
"type": "I/SigI",
"value": 13.090
},
{
"type": "Completeness",
"value": 99.700
},
{
"type": "Redundancy",
"value": 7.265
},
{
"type": "CC(1/2)",
"value": 0.990
}
]
},
{
"resolution_limits": [3.430,3.250],
"number_observations": 6334,
"number_observations_unique": 938,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.116
},
{
"type": "R(meas)",
"value": 0.126
},
{
"type": "I/SigI",
"value": 15.550
},
{
"type": "Completeness",
"value": 99.300
},
{
"type": "Redundancy",
"value": 6.753
},
{
"type": "CC(1/2)",
"value": 0.993
}
]
},
{
"resolution_limits": [3.640,3.430],
"number_observations": 6411,
"number_observations_unique": 909,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.090
},
{
"type": "R(meas)",
"value": 0.097
},
{
"type": "I/SigI",
"value": 19.490
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 7.053
},
{
"type": "CC(1/2)",
"value": 0.996
}
]
},
{
"resolution_limits": [3.890,3.640],
"number_observations": 5640,
"number_observations_unique": 859,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.080
},
{
"type": "R(meas)",
"value": 0.087
},
{
"type": "I/SigI",
"value": 20.890
},
{
"type": "Completeness",
"value": 99.700
},
{
"type": "Redundancy",
"value": 6.566
},
{
"type": "CC(1/2)",
"value": 0.996
}
]
},
{
"resolution_limits": [4.200,3.890],
"number_observations": 5449,
"number_observations_unique": 797,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.070
},
{
"type": "R(meas)",
"value": 0.075
},
{
"type": "I/SigI",
"value": 24.110
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 6.837
},
{
"type": "CC(1/2)",
"value": 0.996
}
]
},
{
"resolution_limits": [4.600,4.200],
"number_observations": 4881,
"number_observations_unique": 742,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.060
},
{
"type": "R(meas)",
"value": 0.065
},
{
"type": "I/SigI",
"value": 25.310
},
{
"type": "Completeness",
"value": 99.200
},
{
"type": "Redundancy",
"value": 6.578
},
{
"type": "CC(1/2)",
"value": 0.996
}
]
},
{
"resolution_limits": [5.140,4.600],
"number_observations": 4256,
"number_observations_unique": 675,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.061
},
{
"type": "R(meas)",
"value": 0.066
},
{
"type": "I/SigI",
"value": 25.390
},
{
"type": "Completeness",
"value": 99.300
},
{
"type": "Redundancy",
"value": 6.305
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
},
{
"resolution_limits": [5.940,5.140],
"number_observations": 3744,
"number_observations_unique": 595,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.062
},
{
"type": "R(meas)",
"value": 0.067
},
{
"type": "I/SigI",
"value": 23.820
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 6.292
},
{
"type": "CC(1/2)",
"value": 0.996
}
]
},
{
"resolution_limits": [7.270,5.940],
"number_observations": 3390,
"number_observations_unique": 521,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.063
},
{
"type": "R(meas)",
"value": 0.068
},
{
"type": "I/SigI",
"value": 25.040
},
{
"type": "Completeness",
"value": 99.600
},
{
"type": "Redundancy",
"value": 6.507
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
},
{
"resolution_limits": [10.290,7.270],
"number_observations": 2393,
"number_observations_unique": 405,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.047
},
{
"type": "R(meas)",
"value": 0.051
},
{
"type": "I/SigI",
"value": 27.190
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 5.909
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [52.460,10.290],
"number_observations": 1407,
"number_observations_unique": 256,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.048
},
{
"type": "R(meas)",
"value": 0.054
},
{
"type": "I/SigI",
"value": 28.020
},
{
"type": "Completeness",
"value": 96.600
},
{
"type": "Redundancy",
"value": 5.496
},
{
"type": "CC(1/2)",
"value": 0.994
}
]
}
]
}
|