{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "5b0616555e21dc6778f83fa2f88aad27",
"space_group_name": "P 21 21 21",
"unit_cell": {
"a": 83.815,
"b": 91.549,
"c": 119.348,
"alpha": 90.0,
"beta": 90.0,
"gamma": 90.0
},
"wavelengths": [1.00000],
"anisotropic_diffraction": false,
"overall_refln_statistics": {
"resolution_limits": [48.61,1.520],
"number_observations": 937001,
"number_observations_unique": 140821,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.060
},
{
"type": "R(meas)",
"value": 0.066
},
{
"type": "I/SigI",
"value": 15.320
},
{
"type": "Completeness",
"value": 99.600
},
{
"type": "Redundancy",
"value": 6.654
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
"refln_shells": [
{
"resolution_limits": [1.560,1.520],
"number_observations": 68272,
"number_observations_unique": 10201,
"quality_factors": [
{
"type": "R(merge)",
"value": 2.219
},
{
"type": "R(meas)",
"value": 2.402
},
{
"type": "I/SigI",
"value": 0.760
},
{
"type": "Completeness",
"value": 99.000
},
{
"type": "Redundancy",
"value": 6.693
},
{
"type": "CC(1/2)",
"value": 0.319
}
]
},
{
"resolution_limits": [1.600,1.560],
"number_observations": 64605,
"number_observations_unique": 10043,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.783
},
{
"type": "R(meas)",
"value": 1.939
},
{
"type": "I/SigI",
"value": 0.940
},
{
"type": "Completeness",
"value": 99.100
},
{
"type": "Redundancy",
"value": 6.433
},
{
"type": "CC(1/2)",
"value": 0.405
}
]
},
{
"resolution_limits": [1.650,1.600],
"number_observations": 62662,
"number_observations_unique": 9728,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.367
},
{
"type": "R(meas)",
"value": 1.487
},
{
"type": "I/SigI",
"value": 1.240
},
{
"type": "Completeness",
"value": 99.200
},
{
"type": "Redundancy",
"value": 6.441
},
{
"type": "CC(1/2)",
"value": 0.543
}
]
},
{
"resolution_limits": [1.700,1.650],
"number_observations": 65659,
"number_observations_unique": 9500,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.004
},
{
"type": "R(meas)",
"value": 1.084
},
{
"type": "I/SigI",
"value": 1.780
},
{
"type": "Completeness",
"value": 99.400
},
{
"type": "Redundancy",
"value": 6.911
},
{
"type": "CC(1/2)",
"value": 0.692
}
]
},
{
"resolution_limits": [1.760,1.700],
"number_observations": 62939,
"number_observations_unique": 9192,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.747
},
{
"type": "R(meas)",
"value": 0.808
},
{
"type": "I/SigI",
"value": 2.400
},
{
"type": "Completeness",
"value": 99.300
},
{
"type": "Redundancy",
"value": 6.847
},
{
"type": "CC(1/2)",
"value": 0.798
}
]
},
{
"resolution_limits": [1.820,1.760],
"number_observations": 59973,
"number_observations_unique": 8912,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.525
},
{
"type": "R(meas)",
"value": 0.568
},
{
"type": "I/SigI",
"value": 3.410
},
{
"type": "Completeness",
"value": 99.600
},
{
"type": "Redundancy",
"value": 6.729
},
{
"type": "CC(1/2)",
"value": 0.888
}
]
},
{
"resolution_limits": [1.890,1.820],
"number_observations": 56204,
"number_observations_unique": 8634,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.388
},
{
"type": "R(meas)",
"value": 0.421
},
{
"type": "I/SigI",
"value": 4.520
},
{
"type": "Completeness",
"value": 99.600
},
{
"type": "Redundancy",
"value": 6.510
},
{
"type": "CC(1/2)",
"value": 0.929
}
]
},
{
"resolution_limits": [1.960,1.890],
"number_observations": 52618,
"number_observations_unique": 8299,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.278
},
{
"type": "R(meas)",
"value": 0.302
},
{
"type": "I/SigI",
"value": 6.230
},
{
"type": "Completeness",
"value": 99.500
},
{
"type": "Redundancy",
"value": 6.340
},
{
"type": "CC(1/2)",
"value": 0.961
}
]
},
{
"resolution_limits": [2.050,1.960],
"number_observations": 55444,
"number_observations_unique": 7988,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.191
},
{
"type": "R(meas)",
"value": 0.206
},
{
"type": "I/SigI",
"value": 9.200
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 6.941
},
{
"type": "CC(1/2)",
"value": 0.983
}
]
},
{
"resolution_limits": [2.150,2.050],
"number_observations": 52810,
"number_observations_unique": 7667,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.141
},
{
"type": "R(meas)",
"value": 0.152
},
{
"type": "I/SigI",
"value": 12.240
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 6.888
},
{
"type": "CC(1/2)",
"value": 0.990
}
]
},
{
"resolution_limits": [2.270,2.150],
"number_observations": 49576,
"number_observations_unique": 7286,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.109
},
{
"type": "R(meas)",
"value": 0.118
},
{
"type": "I/SigI",
"value": 15.650
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 6.804
},
{
"type": "CC(1/2)",
"value": 0.993
}
]
},
{
"resolution_limits": [2.400,2.270],
"number_observations": 44706,
"number_observations_unique": 6891,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.086
},
{
"type": "R(meas)",
"value": 0.094
},
{
"type": "I/SigI",
"value": 18.950
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 6.488
},
{
"type": "CC(1/2)",
"value": 0.995
}
]
},
{
"resolution_limits": [2.570,2.400],
"number_observations": 42911,
"number_observations_unique": 6526,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.071
},
{
"type": "R(meas)",
"value": 0.077
},
{
"type": "I/SigI",
"value": 22.590
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 6.575
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
},
{
"resolution_limits": [2.780,2.570],
"number_observations": 42657,
"number_observations_unique": 6094,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.055
},
{
"type": "R(meas)",
"value": 0.060
},
{
"type": "I/SigI",
"value": 29.900
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 7.000
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [3.040,2.780],
"number_observations": 38340,
"number_observations_unique": 5597,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.043
},
{
"type": "R(meas)",
"value": 0.047
},
{
"type": "I/SigI",
"value": 37.310
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 6.850
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [3.400,3.040],
"number_observations": 32956,
"number_observations_unique": 5104,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.033
},
{
"type": "R(meas)",
"value": 0.036
},
{
"type": "I/SigI",
"value": 45.810
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 6.457
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [3.920,3.400],
"number_observations": 28481,
"number_observations_unique": 4499,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.027
},
{
"type": "R(meas)",
"value": 0.029
},
{
"type": "I/SigI",
"value": 54.850
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 6.331
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [4.810,3.920],
"number_observations": 26277,
"number_observations_unique": 3868,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.024
},
{
"type": "R(meas)",
"value": 0.026
},
{
"type": "I/SigI",
"value": 62.670
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 6.793
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [6.800,4.810],
"number_observations": 18709,
"number_observations_unique": 3030,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.024
},
{
"type": "R(meas)",
"value": 0.026
},
{
"type": "I/SigI",
"value": 59.000
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 6.175
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [48.610,6.800],
"number_observations": 11202,
"number_observations_unique": 1762,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.020
},
{
"type": "R(meas)",
"value": 0.022
},
{
"type": "I/SigI",
"value": 66.030
},
{
"type": "Completeness",
"value": 98.800
},
{
"type": "Redundancy",
"value": 6.358
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
}
]
}
|