{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "579438d59064684b91648f51ad3283fc",
"space_group_name": "P 21 21 21",
"unit_cell": {
"a": 32.406,
"b": 53.835,
"c": 74.834,
"alpha": 90.0,
"beta": 90.0,
"gamma": 90.0
},
"wavelengths": [1.00000],
"anisotropic_diffraction": false,
"overall_refln_statistics": {
"resolution_limits": [43.70,1.250],
"number_observations": 228070,
"number_observations_unique": 36892,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.061
},
{
"type": "R(meas)",
"value": 0.067
},
{
"type": "I/SigI",
"value": 19.330
},
{
"type": "Completeness",
"value": 99.500
},
{
"type": "Redundancy",
"value": 6.182
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
"refln_shells": [
{
"resolution_limits": [1.280,1.250],
"number_observations": 13277,
"number_observations_unique": 2629,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.466
},
{
"type": "R(meas)",
"value": 0.519
},
{
"type": "I/SigI",
"value": 4.320
},
{
"type": "Completeness",
"value": 97.700
},
{
"type": "Redundancy",
"value": 5.050
},
{
"type": "CC(1/2)",
"value": 0.897
}
]
},
{
"resolution_limits": [1.320,1.280],
"number_observations": 15865,
"number_observations_unique": 2613,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.415
},
{
"type": "R(meas)",
"value": 0.454
},
{
"type": "I/SigI",
"value": 5.490
},
{
"type": "Completeness",
"value": 99.400
},
{
"type": "Redundancy",
"value": 6.072
},
{
"type": "CC(1/2)",
"value": 0.934
}
]
},
{
"resolution_limits": [1.360,1.320],
"number_observations": 15488,
"number_observations_unique": 2551,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.332
},
{
"type": "R(meas)",
"value": 0.363
},
{
"type": "I/SigI",
"value": 6.550
},
{
"type": "Completeness",
"value": 99.400
},
{
"type": "Redundancy",
"value": 6.071
},
{
"type": "CC(1/2)",
"value": 0.960
}
]
},
{
"resolution_limits": [1.400,1.360],
"number_observations": 14473,
"number_observations_unique": 2463,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.311
},
{
"type": "R(meas)",
"value": 0.341
},
{
"type": "I/SigI",
"value": 7.430
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 5.876
},
{
"type": "CC(1/2)",
"value": 0.958
}
]
},
{
"resolution_limits": [1.440,1.400],
"number_observations": 15803,
"number_observations_unique": 2407,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.266
},
{
"type": "R(meas)",
"value": 0.289
},
{
"type": "I/SigI",
"value": 9.200
},
{
"type": "Completeness",
"value": 99.700
},
{
"type": "Redundancy",
"value": 6.565
},
{
"type": "CC(1/2)",
"value": 0.976
}
]
},
{
"resolution_limits": [1.490,1.440],
"number_observations": 15383,
"number_observations_unique": 2341,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.220
},
{
"type": "R(meas)",
"value": 0.239
},
{
"type": "I/SigI",
"value": 10.960
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 6.571
},
{
"type": "CC(1/2)",
"value": 0.982
}
]
},
{
"resolution_limits": [1.550,1.490],
"number_observations": 14475,
"number_observations_unique": 2247,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.175
},
{
"type": "R(meas)",
"value": 0.191
},
{
"type": "I/SigI",
"value": 12.570
},
{
"type": "Completeness",
"value": 99.700
},
{
"type": "Redundancy",
"value": 6.442
},
{
"type": "CC(1/2)",
"value": 0.988
}
]
},
{
"resolution_limits": [1.610,1.550],
"number_observations": 13324,
"number_observations_unique": 2183,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.127
},
{
"type": "R(meas)",
"value": 0.139
},
{
"type": "I/SigI",
"value": 15.300
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 6.104
},
{
"type": "CC(1/2)",
"value": 0.991
}
]
},
{
"resolution_limits": [1.690,1.610],
"number_observations": 13663,
"number_observations_unique": 2091,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.109
},
{
"type": "R(meas)",
"value": 0.118
},
{
"type": "I/SigI",
"value": 17.780
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 6.534
},
{
"type": "CC(1/2)",
"value": 0.994
}
]
},
{
"resolution_limits": [1.770,1.690],
"number_observations": 13324,
"number_observations_unique": 1996,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.089
},
{
"type": "R(meas)",
"value": 0.096
},
{
"type": "I/SigI",
"value": 21.140
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 6.675
},
{
"type": "CC(1/2)",
"value": 0.996
}
]
},
{
"resolution_limits": [1.860,1.770],
"number_observations": 12548,
"number_observations_unique": 1906,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.071
},
{
"type": "R(meas)",
"value": 0.077
},
{
"type": "I/SigI",
"value": 24.330
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 6.583
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
},
{
"resolution_limits": [1.980,1.860],
"number_observations": 10769,
"number_observations_unique": 1807,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.072
},
{
"type": "R(meas)",
"value": 0.079
},
{
"type": "I/SigI",
"value": 26.380
},
{
"type": "Completeness",
"value": 99.000
},
{
"type": "Redundancy",
"value": 5.960
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
},
{
"resolution_limits": [2.110,1.980],
"number_observations": 10469,
"number_observations_unique": 1699,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.050
},
{
"type": "R(meas)",
"value": 0.055
},
{
"type": "I/SigI",
"value": 31.440
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 6.162
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [2.280,2.110],
"number_observations": 9724,
"number_observations_unique": 1593,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.049
},
{
"type": "R(meas)",
"value": 0.054
},
{
"type": "I/SigI",
"value": 33.990
},
{
"type": "Completeness",
"value": 99.100
},
{
"type": "Redundancy",
"value": 6.104
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [2.500,2.280],
"number_observations": 9804,
"number_observations_unique": 1492,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.044
},
{
"type": "R(meas)",
"value": 0.048
},
{
"type": "I/SigI",
"value": 37.140
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 6.571
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [2.800,2.500],
"number_observations": 8199,
"number_observations_unique": 1340,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.039
},
{
"type": "R(meas)",
"value": 0.043
},
{
"type": "I/SigI",
"value": 38.910
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 6.119
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [3.230,2.800],
"number_observations": 7380,
"number_observations_unique": 1196,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.037
},
{
"type": "R(meas)",
"value": 0.040
},
{
"type": "I/SigI",
"value": 41.880
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 6.171
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [3.950,3.230],
"number_observations": 6500,
"number_observations_unique": 1031,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.035
},
{
"type": "R(meas)",
"value": 0.038
},
{
"type": "I/SigI",
"value": 45.180
},
{
"type": "Completeness",
"value": 99.200
},
{
"type": "Redundancy",
"value": 6.305
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [5.590,3.950],
"number_observations": 4684,
"number_observations_unique": 812,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.033
},
{
"type": "R(meas)",
"value": 0.037
},
{
"type": "I/SigI",
"value": 44.270
},
{
"type": "Completeness",
"value": 99.300
},
{
"type": "Redundancy",
"value": 5.768
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [43.700,5.590],
"number_observations": 2918,
"number_observations_unique": 495,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.034
},
{
"type": "R(meas)",
"value": 0.037
},
{
"type": "I/SigI",
"value": 43.760
},
{
"type": "Completeness",
"value": 99.000
},
{
"type": "Redundancy",
"value": 5.895
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
}
]
}
|