{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "8d56fa859c4754e0db2f05bfa77ee806",
"space_group_name": "H 3 2",
"unit_cell": {
"a": 102.95,
"b": 102.95,
"c": 115.27,
"alpha": 90.0,
"beta": 90.0,
"gamma": 120.0
},
"wavelengths": [0.97872],
"anisotropic_diffraction": false,
"overall_refln_statistics": {
"resolution_limits": [38.423,1.650],
"number_observations": 223684,
"number_observations_unique": 28379,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.047
},
{
"type": "R(meas)",
"value": 0.051
},
{
"type": "I/SigI",
"value": 21.490
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 7.882
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
"refln_shells": [
{
"resolution_limits": [1.690,1.650],
"number_observations": 16750,
"number_observations_unique": 2063,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.518
},
{
"type": "R(meas)",
"value": 0.553
},
{
"type": "I/SigI",
"value": 3.900
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 8.119
},
{
"type": "CC(1/2)",
"value": 0.934
}
]
},
{
"resolution_limits": [1.740,1.690],
"number_observations": 16424,
"number_observations_unique": 2025,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.406
},
{
"type": "R(meas)",
"value": 0.434
},
{
"type": "I/SigI",
"value": 5.050
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 8.111
},
{
"type": "CC(1/2)",
"value": 0.958
}
]
},
{
"resolution_limits": [1.790,1.740],
"number_observations": 16000,
"number_observations_unique": 1965,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.303
},
{
"type": "R(meas)",
"value": 0.324
},
{
"type": "I/SigI",
"value": 6.680
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 8.142
},
{
"type": "CC(1/2)",
"value": 0.975
}
]
},
{
"resolution_limits": [1.840,1.790],
"number_observations": 15608,
"number_observations_unique": 1929,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.236
},
{
"type": "R(meas)",
"value": 0.253
},
{
"type": "I/SigI",
"value": 8.400
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 8.091
},
{
"type": "CC(1/2)",
"value": 0.984
}
]
},
{
"resolution_limits": [1.910,1.840],
"number_observations": 15079,
"number_observations_unique": 1869,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.175
},
{
"type": "R(meas)",
"value": 0.188
},
{
"type": "I/SigI",
"value": 11.350
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 8.068
},
{
"type": "CC(1/2)",
"value": 0.988
}
]
},
{
"resolution_limits": [1.970,1.910],
"number_observations": 14514,
"number_observations_unique": 1800,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.141
},
{
"type": "R(meas)",
"value": 0.151
},
{
"type": "I/SigI",
"value": 13.680
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 8.063
},
{
"type": "CC(1/2)",
"value": 0.993
}
]
},
{
"resolution_limits": [2.050,1.970],
"number_observations": 13737,
"number_observations_unique": 1723,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.110
},
{
"type": "R(meas)",
"value": 0.118
},
{
"type": "I/SigI",
"value": 17.090
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 7.973
},
{
"type": "CC(1/2)",
"value": 0.995
}
]
},
{
"resolution_limits": [2.130,2.050],
"number_observations": 13304,
"number_observations_unique": 1683,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.089
},
{
"type": "R(meas)",
"value": 0.096
},
{
"type": "I/SigI",
"value": 20.830
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 7.905
},
{
"type": "CC(1/2)",
"value": 0.995
}
]
},
{
"resolution_limits": [2.220,2.130],
"number_observations": 12690,
"number_observations_unique": 1610,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.074
},
{
"type": "R(meas)",
"value": 0.080
},
{
"type": "I/SigI",
"value": 24.040
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 7.882
},
{
"type": "CC(1/2)",
"value": 0.996
}
]
},
{
"resolution_limits": [2.330,2.220],
"number_observations": 11889,
"number_observations_unique": 1531,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.068
},
{
"type": "R(meas)",
"value": 0.073
},
{
"type": "I/SigI",
"value": 26.340
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 7.766
},
{
"type": "CC(1/2)",
"value": 0.996
}
]
},
{
"resolution_limits": [2.460,2.330],
"number_observations": 11461,
"number_observations_unique": 1472,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.061
},
{
"type": "R(meas)",
"value": 0.066
},
{
"type": "I/SigI",
"value": 28.260
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 7.786
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
},
{
"resolution_limits": [2.610,2.460],
"number_observations": 10751,
"number_observations_unique": 1388,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.057
},
{
"type": "R(meas)",
"value": 0.061
},
{
"type": "I/SigI",
"value": 30.620
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 7.746
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
},
{
"resolution_limits": [2.790,2.610],
"number_observations": 10125,
"number_observations_unique": 1312,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.051
},
{
"type": "R(meas)",
"value": 0.055
},
{
"type": "I/SigI",
"value": 33.930
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 7.717
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [3.010,2.790],
"number_observations": 9269,
"number_observations_unique": 1215,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.046
},
{
"type": "R(meas)",
"value": 0.050
},
{
"type": "I/SigI",
"value": 36.650
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 7.629
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [3.300,3.010],
"number_observations": 8513,
"number_observations_unique": 1129,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.043
},
{
"type": "R(meas)",
"value": 0.047
},
{
"type": "I/SigI",
"value": 39.240
},
{
"type": "Completeness",
"value": 99.600
},
{
"type": "Redundancy",
"value": 7.540
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [3.690,3.300],
"number_observations": 7607,
"number_observations_unique": 1018,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.038
},
{
"type": "R(meas)",
"value": 0.040
},
{
"type": "I/SigI",
"value": 41.130
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 7.472
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [4.260,3.690],
"number_observations": 6875,
"number_observations_unique": 907,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.035
},
{
"type": "R(meas)",
"value": 0.038
},
{
"type": "I/SigI",
"value": 42.840
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 7.580
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [5.220,4.260],
"number_observations": 5912,
"number_observations_unique": 773,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.030
},
{
"type": "R(meas)",
"value": 0.032
},
{
"type": "I/SigI",
"value": 43.460
},
{
"type": "Completeness",
"value": 99.600
},
{
"type": "Redundancy",
"value": 7.648
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [7.380,5.220],
"number_observations": 4725,
"number_observations_unique": 615,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.031
},
{
"type": "R(meas)",
"value": 0.034
},
{
"type": "I/SigI",
"value": 43.100
},
{
"type": "Completeness",
"value": 99.700
},
{
"type": "Redundancy",
"value": 7.683
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [38.423,7.380],
"number_observations": 2451,
"number_observations_unique": 352,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.034
},
{
"type": "R(meas)",
"value": 0.038
},
{
"type": "I/SigI",
"value": 41.400
},
{
"type": "Completeness",
"value": 98.100
},
{
"type": "Redundancy",
"value": 6.963
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
}
]
}
|