{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "60a6d400159dbb7a81686c954ca47964",
"space_group_name": "P 21 21 21",
"unit_cell": {
"a": 61.160,
"b": 68.462,
"c": 75.697,
"alpha": 90.0,
"beta": 90.0,
"gamma": 90.0
},
"wavelengths": [0.99992],
"anisotropic_diffraction": false,
"overall_refln_statistics": {
"resolution_limits": [47.57,1.600],
"number_observations": 276120,
"number_observations_unique": 42614,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.069
},
{
"type": "R(meas)",
"value": 0.074
},
{
"type": "I/SigI",
"value": 11.420
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 6.540
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
"refln_shells": [
{
"resolution_limits": [1.640,1.600],
"number_observations": 20667,
"number_observations_unique": 3100,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.745
},
{
"type": "R(meas)",
"value": 1.892
},
{
"type": "I/SigI",
"value": 0.950
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 6.667
},
{
"type": "CC(1/2)",
"value": 0.354
}
]
},
{
"resolution_limits": [1.690,1.640],
"number_observations": 19783,
"number_observations_unique": 3015,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.367
},
{
"type": "R(meas)",
"value": 1.484
},
{
"type": "I/SigI",
"value": 1.230
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 6.562
},
{
"type": "CC(1/2)",
"value": 0.446
}
]
},
{
"resolution_limits": [1.740,1.690],
"number_observations": 18640,
"number_observations_unique": 2971,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.023
},
{
"type": "R(meas)",
"value": 1.116
},
{
"type": "I/SigI",
"value": 1.650
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 6.274
},
{
"type": "CC(1/2)",
"value": 0.603
}
]
},
{
"resolution_limits": [1.790,1.740],
"number_observations": 18529,
"number_observations_unique": 2854,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.800
},
{
"type": "R(meas)",
"value": 0.870
},
{
"type": "I/SigI",
"value": 2.180
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 6.492
},
{
"type": "CC(1/2)",
"value": 0.734
}
]
},
{
"resolution_limits": [1.850,1.790],
"number_observations": 18904,
"number_observations_unique": 2793,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.581
},
{
"type": "R(meas)",
"value": 0.629
},
{
"type": "I/SigI",
"value": 3.070
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 6.768
},
{
"type": "CC(1/2)",
"value": 0.846
}
]
},
{
"resolution_limits": [1.910,1.850],
"number_observations": 18033,
"number_observations_unique": 2695,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.439
},
{
"type": "R(meas)",
"value": 0.476
},
{
"type": "I/SigI",
"value": 4.210
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 6.691
},
{
"type": "CC(1/2)",
"value": 0.903
}
]
},
{
"resolution_limits": [1.980,1.910],
"number_observations": 17095,
"number_observations_unique": 2599,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.319
},
{
"type": "R(meas)",
"value": 0.346
},
{
"type": "I/SigI",
"value": 5.730
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 6.578
},
{
"type": "CC(1/2)",
"value": 0.953
}
]
},
{
"resolution_limits": [2.070,1.980],
"number_observations": 15653,
"number_observations_unique": 2489,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.224
},
{
"type": "R(meas)",
"value": 0.245
},
{
"type": "I/SigI",
"value": 7.600
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 6.289
},
{
"type": "CC(1/2)",
"value": 0.974
}
]
},
{
"resolution_limits": [2.160,2.070],
"number_observations": 15625,
"number_observations_unique": 2423,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.176
},
{
"type": "R(meas)",
"value": 0.191
},
{
"type": "I/SigI",
"value": 9.860
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 6.449
},
{
"type": "CC(1/2)",
"value": 0.983
}
]
},
{
"resolution_limits": [2.260,2.160],
"number_observations": 15697,
"number_observations_unique": 2308,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.144
},
{
"type": "R(meas)",
"value": 0.156
},
{
"type": "I/SigI",
"value": 12.330
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 6.801
},
{
"type": "CC(1/2)",
"value": 0.990
}
]
},
{
"resolution_limits": [2.390,2.260],
"number_observations": 14799,
"number_observations_unique": 2196,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.111
},
{
"type": "R(meas)",
"value": 0.120
},
{
"type": "I/SigI",
"value": 15.150
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 6.739
},
{
"type": "CC(1/2)",
"value": 0.994
}
]
},
{
"resolution_limits": [2.530,2.390],
"number_observations": 13949,
"number_observations_unique": 2102,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.089
},
{
"type": "R(meas)",
"value": 0.097
},
{
"type": "I/SigI",
"value": 18.700
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 6.636
},
{
"type": "CC(1/2)",
"value": 0.995
}
]
},
{
"resolution_limits": [2.700,2.530],
"number_observations": 12014,
"number_observations_unique": 1970,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.072
},
{
"type": "R(meas)",
"value": 0.079
},
{
"type": "I/SigI",
"value": 21.630
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 6.098
},
{
"type": "CC(1/2)",
"value": 0.996
}
]
},
{
"resolution_limits": [2.920,2.700],
"number_observations": 12280,
"number_observations_unique": 1838,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.060
},
{
"type": "R(meas)",
"value": 0.066
},
{
"type": "I/SigI",
"value": 27.000
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 6.681
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
},
{
"resolution_limits": [3.200,2.920],
"number_observations": 11175,
"number_observations_unique": 1693,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.049
},
{
"type": "R(meas)",
"value": 0.054
},
{
"type": "I/SigI",
"value": 31.820
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 6.601
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [3.580,3.200],
"number_observations": 9662,
"number_observations_unique": 1543,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.040
},
{
"type": "R(meas)",
"value": 0.044
},
{
"type": "I/SigI",
"value": 37.810
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 6.262
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [4.130,3.580],
"number_observations": 7802,
"number_observations_unique": 1376,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.034
},
{
"type": "R(meas)",
"value": 0.038
},
{
"type": "I/SigI",
"value": 39.280
},
{
"type": "Completeness",
"value": 99.500
},
{
"type": "Redundancy",
"value": 5.670
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [5.060,4.130],
"number_observations": 7430,
"number_observations_unique": 1184,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.032
},
{
"type": "R(meas)",
"value": 0.034
},
{
"type": "I/SigI",
"value": 44.840
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 6.275
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [7.160,5.060],
"number_observations": 5326,
"number_observations_unique": 933,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.033
},
{
"type": "R(meas)",
"value": 0.037
},
{
"type": "I/SigI",
"value": 40.950
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 5.708
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [47.573,7.160],
"number_observations": 3057,
"number_observations_unique": 564,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.025
},
{
"type": "R(meas)",
"value": 0.028
},
{
"type": "I/SigI",
"value": 43.490
},
{
"type": "Completeness",
"value": 98.900
},
{
"type": "Redundancy",
"value": 5.420
},
{
"type": "CC(1/2)",
"value": 1.000
}
]
}
]
}
|