{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "bcfab25dfb27ba46b797a8582e496e8f",
"space_group_name": "C 2 2 21",
"unit_cell": {
"a": 92.585,
"b": 161.637,
"c": 210.439,
"alpha": 90.0,
"beta": 90.0,
"gamma": 90.0
},
"wavelengths": [0.97856],
"anisotropic_diffraction": false,
"overall_refln_statistics": {
"resolution_limits": [40.170,2.400],
"number_observations": 459004,
"number_observations_unique": 118961,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.100
},
{
"type": "R(meas)",
"value": 0.117
},
{
"type": "I/SigI",
"value": 9.800
},
{
"type": "Completeness",
"value": 99.700
},
{
"type": "Redundancy",
"value": 3.858
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
"refln_shells": [
{
"resolution_limits": [2.460,2.400],
"number_observations": 34296,
"number_observations_unique": 8820,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.347
},
{
"type": "R(meas)",
"value": 1.564
},
{
"type": "I/SigI",
"value": 1.020
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 3.888
},
{
"type": "CC(1/2)",
"value": 0.460
}
]
},
{
"resolution_limits": [2.530,2.460],
"number_observations": 33476,
"number_observations_unique": 8611,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.154
},
{
"type": "R(meas)",
"value": 1.339
},
{
"type": "I/SigI",
"value": 1.210
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 3.888
},
{
"type": "CC(1/2)",
"value": 0.552
}
]
},
{
"resolution_limits": [2.600,2.530],
"number_observations": 32502,
"number_observations_unique": 8343,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.878
},
{
"type": "R(meas)",
"value": 1.018
},
{
"type": "I/SigI",
"value": 1.560
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 3.896
},
{
"type": "CC(1/2)",
"value": 0.683
}
]
},
{
"resolution_limits": [2.680,2.600],
"number_observations": 31306,
"number_observations_unique": 8075,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.753
},
{
"type": "R(meas)",
"value": 0.873
},
{
"type": "I/SigI",
"value": 1.850
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 3.877
},
{
"type": "CC(1/2)",
"value": 0.723
}
]
},
{
"resolution_limits": [2.770,2.680],
"number_observations": 30711,
"number_observations_unique": 7881,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.666
},
{
"type": "R(meas)",
"value": 0.772
},
{
"type": "I/SigI",
"value": 2.160
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 3.897
},
{
"type": "CC(1/2)",
"value": 0.772
}
]
},
{
"resolution_limits": [2.870,2.770],
"number_observations": 29827,
"number_observations_unique": 7640,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.502
},
{
"type": "R(meas)",
"value": 0.581
},
{
"type": "I/SigI",
"value": 2.760
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 3.904
},
{
"type": "CC(1/2)",
"value": 0.861
}
]
},
{
"resolution_limits": [2.980,2.870],
"number_observations": 28649,
"number_observations_unique": 7342,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.393
},
{
"type": "R(meas)",
"value": 0.455
},
{
"type": "I/SigI",
"value": 3.560
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 3.902
},
{
"type": "CC(1/2)",
"value": 0.913
}
]
},
{
"resolution_limits": [3.100,2.980],
"number_observations": 27511,
"number_observations_unique": 7052,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.294
},
{
"type": "R(meas)",
"value": 0.341
},
{
"type": "I/SigI",
"value": 4.680
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 3.901
},
{
"type": "CC(1/2)",
"value": 0.954
}
]
},
{
"resolution_limits": [3.240,3.100],
"number_observations": 26505,
"number_observations_unique": 6784,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.223
},
{
"type": "R(meas)",
"value": 0.259
},
{
"type": "I/SigI",
"value": 6.050
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 3.907
},
{
"type": "CC(1/2)",
"value": 0.971
}
]
},
{
"resolution_limits": [3.390,3.240],
"number_observations": 25045,
"number_observations_unique": 6431,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.164
},
{
"type": "R(meas)",
"value": 0.190
},
{
"type": "I/SigI",
"value": 8.180
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 3.894
},
{
"type": "CC(1/2)",
"value": 0.982
}
]
},
{
"resolution_limits": [3.580,3.390],
"number_observations": 23766,
"number_observations_unique": 6182,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.118
},
{
"type": "R(meas)",
"value": 0.137
},
{
"type": "I/SigI",
"value": 11.220
},
{
"type": "Completeness",
"value": 99.400
},
{
"type": "Redundancy",
"value": 3.844
},
{
"type": "CC(1/2)",
"value": 0.990
}
]
},
{
"resolution_limits": [3.790,3.580],
"number_observations": 21629,
"number_observations_unique": 5706,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.089
},
{
"type": "R(meas)",
"value": 0.104
},
{
"type": "I/SigI",
"value": 14.100
},
{
"type": "Completeness",
"value": 99.100
},
{
"type": "Redundancy",
"value": 3.791
},
{
"type": "CC(1/2)",
"value": 0.994
}
]
},
{
"resolution_limits": [4.060,3.790],
"number_observations": 20804,
"number_observations_unique": 5501,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.064
},
{
"type": "R(meas)",
"value": 0.075
},
{
"type": "I/SigI",
"value": 18.560
},
{
"type": "Completeness",
"value": 99.400
},
{
"type": "Redundancy",
"value": 3.782
},
{
"type": "CC(1/2)",
"value": 0.996
}
]
},
{
"resolution_limits": [4.380,4.060],
"number_observations": 19324,
"number_observations_unique": 5065,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.049
},
{
"type": "R(meas)",
"value": 0.057
},
{
"type": "I/SigI",
"value": 23.310
},
{
"type": "Completeness",
"value": 99.700
},
{
"type": "Redundancy",
"value": 3.815
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
},
{
"resolution_limits": [4.800,4.380],
"number_observations": 17774,
"number_observations_unique": 4679,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.045
},
{
"type": "R(meas)",
"value": 0.052
},
{
"type": "I/SigI",
"value": 25.170
},
{
"type": "Completeness",
"value": 99.700
},
{
"type": "Redundancy",
"value": 3.799
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [5.370,4.800],
"number_observations": 16216,
"number_observations_unique": 4244,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.043
},
{
"type": "R(meas)",
"value": 0.050
},
{
"type": "I/SigI",
"value": 25.810
},
{
"type": "Completeness",
"value": 99.600
},
{
"type": "Redundancy",
"value": 3.821
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [6.200,5.370],
"number_observations": 14224,
"number_observations_unique": 3752,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.042
},
{
"type": "R(meas)",
"value": 0.049
},
{
"type": "I/SigI",
"value": 26.360
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 3.791
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [7.590,6.200],
"number_observations": 11849,
"number_observations_unique": 3131,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.033
},
{
"type": "R(meas)",
"value": 0.039
},
{
"type": "I/SigI",
"value": 30.520
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 3.784
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [10.730,7.590],
"number_observations": 9225,
"number_observations_unique": 2452,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.022
},
{
"type": "R(meas)",
"value": 0.026
},
{
"type": "I/SigI",
"value": 36.540
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 3.762
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [40.170,10.730],
"number_observations": 4365,
"number_observations_unique": 1270,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.024
},
{
"type": "R(meas)",
"value": 0.028
},
{
"type": "I/SigI",
"value": 36.010
},
{
"type": "Completeness",
"value": 94.400
},
{
"type": "Redundancy",
"value": 3.437
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
}
]
}
|