{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "7fbf7d97695cbab3ffd12d222b483255",
"space_group_name": "P 21 21 21",
"unit_cell": {
"a": 33.96,
"b": 140.22,
"c": 156.26,
"alpha": 90.0,
"beta": 90.0,
"gamma": 90.0
},
"wavelengths": [1.00000],
"anisotropic_diffraction": false,
"overall_refln_statistics": {
"resolution_limits": [44.780,3.200],
"number_observations": 32673,
"number_observations_unique": 11476,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.171
},
{
"type": "R(meas)",
"value": 0.200
},
{
"type": "I/SigI",
"value": 4.260
},
{
"type": "Completeness",
"value": 87.600
},
{
"type": "Redundancy",
"value": 2.847
},
{
"type": "CC(1/2)",
"value": 0.986
}
]
},
"refln_shells": [
{
"resolution_limits": [3.280,3.200],
"number_observations": 2385,
"number_observations_unique": 853,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.673
},
{
"type": "R(meas)",
"value": 0.789
},
{
"type": "I/SigI",
"value": 1.220
},
{
"type": "Completeness",
"value": 90.400
},
{
"type": "Redundancy",
"value": 2.796
},
{
"type": "CC(1/2)",
"value": 0.627
}
]
},
{
"resolution_limits": [3.370,3.280],
"number_observations": 2599,
"number_observations_unique": 848,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.599
},
{
"type": "R(meas)",
"value": 0.697
},
{
"type": "I/SigI",
"value": 1.530
},
{
"type": "Completeness",
"value": 90.400
},
{
"type": "Redundancy",
"value": 3.065
},
{
"type": "CC(1/2)",
"value": 0.639
}
]
},
{
"resolution_limits": [3.470,3.370],
"number_observations": 2025,
"number_observations_unique": 750,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.556
},
{
"type": "R(meas)",
"value": 0.664
},
{
"type": "I/SigI",
"value": 1.580
},
{
"type": "Completeness",
"value": 84.700
},
{
"type": "Redundancy",
"value": 2.700
},
{
"type": "CC(1/2)",
"value": 0.735
}
]
},
{
"resolution_limits": [3.580,3.470],
"number_observations": 2075,
"number_observations_unique": 747,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.421
},
{
"type": "R(meas)",
"value": 0.495
},
{
"type": "I/SigI",
"value": 2.040
},
{
"type": "Completeness",
"value": 88.400
},
{
"type": "Redundancy",
"value": 2.778
},
{
"type": "CC(1/2)",
"value": 0.899
}
]
},
{
"resolution_limits": [3.700,3.580],
"number_observations": 2465,
"number_observations_unique": 787,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.419
},
{
"type": "R(meas)",
"value": 0.482
},
{
"type": "I/SigI",
"value": 2.730
},
{
"type": "Completeness",
"value": 90.100
},
{
"type": "Redundancy",
"value": 3.132
},
{
"type": "CC(1/2)",
"value": 0.848
}
]
},
{
"resolution_limits": [3.820,3.700],
"number_observations": 2119,
"number_observations_unique": 739,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.310
},
{
"type": "R(meas)",
"value": 0.365
},
{
"type": "I/SigI",
"value": 3.230
},
{
"type": "Completeness",
"value": 89.100
},
{
"type": "Redundancy",
"value": 2.867
},
{
"type": "CC(1/2)",
"value": 0.887
}
]
},
{
"resolution_limits": [3.970,3.820],
"number_observations": 1862,
"number_observations_unique": 684,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.320
},
{
"type": "R(meas)",
"value": 0.380
},
{
"type": "I/SigI",
"value": 3.330
},
{
"type": "Completeness",
"value": 89.100
},
{
"type": "Redundancy",
"value": 2.722
},
{
"type": "CC(1/2)",
"value": 0.903
}
]
},
{
"resolution_limits": [4.130,3.970],
"number_observations": 2021,
"number_observations_unique": 703,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.258
},
{
"type": "R(meas)",
"value": 0.300
},
{
"type": "I/SigI",
"value": 4.190
},
{
"type": "Completeness",
"value": 90.100
},
{
"type": "Redundancy",
"value": 2.875
},
{
"type": "CC(1/2)",
"value": 0.940
}
]
},
{
"resolution_limits": [4.310,4.130],
"number_observations": 1927,
"number_observations_unique": 662,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.251
},
{
"type": "R(meas)",
"value": 0.293
},
{
"type": "I/SigI",
"value": 4.690
},
{
"type": "Completeness",
"value": 89.700
},
{
"type": "Redundancy",
"value": 2.911
},
{
"type": "CC(1/2)",
"value": 0.941
}
]
},
{
"resolution_limits": [4.530,4.310],
"number_observations": 1539,
"number_observations_unique": 610,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.208
},
{
"type": "R(meas)",
"value": 0.249
},
{
"type": "I/SigI",
"value": 4.910
},
{
"type": "Completeness",
"value": 88.400
},
{
"type": "Redundancy",
"value": 2.523
},
{
"type": "CC(1/2)",
"value": 0.937
}
]
},
{
"resolution_limits": [4.770,4.530],
"number_observations": 1698,
"number_observations_unique": 597,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.194
},
{
"type": "R(meas)",
"value": 0.227
},
{
"type": "I/SigI",
"value": 5.890
},
{
"type": "Completeness",
"value": 86.100
},
{
"type": "Redundancy",
"value": 2.844
},
{
"type": "CC(1/2)",
"value": 0.947
}
]
},
{
"resolution_limits": [5.060,4.770],
"number_observations": 1585,
"number_observations_unique": 556,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.199
},
{
"type": "R(meas)",
"value": 0.231
},
{
"type": "I/SigI",
"value": 5.790
},
{
"type": "Completeness",
"value": 88.300
},
{
"type": "Redundancy",
"value": 2.851
},
{
"type": "CC(1/2)",
"value": 0.964
}
]
},
{
"resolution_limits": [5.410,5.060],
"number_observations": 1481,
"number_observations_unique": 515,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.195
},
{
"type": "R(meas)",
"value": 0.227
},
{
"type": "I/SigI",
"value": 5.990
},
{
"type": "Completeness",
"value": 84.600
},
{
"type": "Redundancy",
"value": 2.876
},
{
"type": "CC(1/2)",
"value": 0.950
}
]
},
{
"resolution_limits": [5.840,5.410],
"number_observations": 1460,
"number_observations_unique": 500,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.185
},
{
"type": "R(meas)",
"value": 0.217
},
{
"type": "I/SigI",
"value": 5.880
},
{
"type": "Completeness",
"value": 87.300
},
{
"type": "Redundancy",
"value": 2.920
},
{
"type": "CC(1/2)",
"value": 0.975
}
]
},
{
"resolution_limits": [6.400,5.840],
"number_observations": 1351,
"number_observations_unique": 455,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.162
},
{
"type": "R(meas)",
"value": 0.188
},
{
"type": "I/SigI",
"value": 6.290
},
{
"type": "Completeness",
"value": 87.700
},
{
"type": "Redundancy",
"value": 2.969
},
{
"type": "CC(1/2)",
"value": 0.958
}
]
},
{
"resolution_limits": [7.160,6.400],
"number_observations": 1169,
"number_observations_unique": 416,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.154
},
{
"type": "R(meas)",
"value": 0.183
},
{
"type": "I/SigI",
"value": 6.910
},
{
"type": "Completeness",
"value": 84.900
},
{
"type": "Redundancy",
"value": 2.810
},
{
"type": "CC(1/2)",
"value": 0.956
}
]
},
{
"resolution_limits": [8.260,7.160],
"number_observations": 1046,
"number_observations_unique": 370,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.145
},
{
"type": "R(meas)",
"value": 0.169
},
{
"type": "I/SigI",
"value": 8.680
},
{
"type": "Completeness",
"value": 85.500
},
{
"type": "Redundancy",
"value": 2.827
},
{
"type": "CC(1/2)",
"value": 0.933
}
]
},
{
"resolution_limits": [10.120,8.260],
"number_observations": 794,
"number_observations_unique": 305,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.122
},
{
"type": "R(meas)",
"value": 0.146
},
{
"type": "I/SigI",
"value": 8.810
},
{
"type": "Completeness",
"value": 82.900
},
{
"type": "Redundancy",
"value": 2.603
},
{
"type": "CC(1/2)",
"value": 0.957
}
]
},
{
"resolution_limits": [14.310,10.120],
"number_observations": 673,
"number_observations_unique": 245,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.089
},
{
"type": "R(meas)",
"value": 0.103
},
{
"type": "I/SigI",
"value": 9.470
},
{
"type": "Completeness",
"value": 80.100
},
{
"type": "Redundancy",
"value": 2.747
},
{
"type": "CC(1/2)",
"value": 0.988
}
]
},
{
"resolution_limits": [44.780,14.310],
"number_observations": 399,
"number_observations_unique": 134,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.074
},
{
"type": "R(meas)",
"value": 0.086
},
{
"type": "I/SigI",
"value": 9.880
},
{
"type": "Completeness",
"value": 71.300
},
{
"type": "Redundancy",
"value": 2.978
},
{
"type": "CC(1/2)",
"value": 0.995
}
]
}
]
}
|