{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "e11f1df43b79e6d7e4bac09bd75d13ca",
"space_group_name": "P 21 21 21",
"unit_cell": {
"a": 37.86,
"b": 86.14,
"c": 141.17,
"alpha": 90.0,
"beta": 90.0,
"gamma": 90.0
},
"wavelengths": [1.11580],
"anisotropic_diffraction": false,
"overall_refln_statistics": {
"resolution_limits": [41.296,2.000],
"number_observations": 138458,
"number_observations_unique": 31172,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.051
},
{
"type": "R(meas)",
"value": 0.058
},
{
"type": "I/SigI",
"value": 15.520
},
{
"type": "Completeness",
"value": 97.100
},
{
"type": "Redundancy",
"value": 4.442
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
"refln_shells": [
{
"resolution_limits": [2.050,2.000],
"number_observations": 5640,
"number_observations_unique": 1803,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.820
},
{
"type": "R(meas)",
"value": 2.175
},
{
"type": "I/SigI",
"value": 0.520
},
{
"type": "Completeness",
"value": 78.700
},
{
"type": "Redundancy",
"value": 3.128
},
{
"type": "CC(1/2)",
"value": 0.329
}
]
},
{
"resolution_limits": [2.110,2.050],
"number_observations": 6951,
"number_observations_unique": 2027,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.786
},
{
"type": "R(meas)",
"value": 0.929
},
{
"type": "I/SigI",
"value": 1.800
},
{
"type": "Completeness",
"value": 88.200
},
{
"type": "Redundancy",
"value": 3.429
},
{
"type": "CC(1/2)",
"value": 0.595
}
]
},
{
"resolution_limits": [2.170,2.110],
"number_observations": 8237,
"number_observations_unique": 2105,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.642
},
{
"type": "R(meas)",
"value": 0.743
},
{
"type": "I/SigI",
"value": 1.970
},
{
"type": "Completeness",
"value": 96.400
},
{
"type": "Redundancy",
"value": 3.913
},
{
"type": "CC(1/2)",
"value": 0.625
}
]
},
{
"resolution_limits": [2.240,2.170],
"number_observations": 10331,
"number_observations_unique": 2185,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.456
},
{
"type": "R(meas)",
"value": 0.514
},
{
"type": "I/SigI",
"value": 3.040
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 4.728
},
{
"type": "CC(1/2)",
"value": 0.843
}
]
},
{
"resolution_limits": [2.310,2.240],
"number_observations": 9948,
"number_observations_unique": 2060,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.392
},
{
"type": "R(meas)",
"value": 0.440
},
{
"type": "I/SigI",
"value": 3.710
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 4.829
},
{
"type": "CC(1/2)",
"value": 0.857
}
]
},
{
"resolution_limits": [2.390,2.310],
"number_observations": 9794,
"number_observations_unique": 2053,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.286
},
{
"type": "R(meas)",
"value": 0.322
},
{
"type": "I/SigI",
"value": 4.870
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 4.771
},
{
"type": "CC(1/2)",
"value": 0.931
}
]
},
{
"resolution_limits": [2.480,2.390],
"number_observations": 9361,
"number_observations_unique": 1943,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.233
},
{
"type": "R(meas)",
"value": 0.262
},
{
"type": "I/SigI",
"value": 6.050
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 4.818
},
{
"type": "CC(1/2)",
"value": 0.951
}
]
},
{
"resolution_limits": [2.580,2.480],
"number_observations": 8990,
"number_observations_unique": 1872,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.183
},
{
"type": "R(meas)",
"value": 0.206
},
{
"type": "I/SigI",
"value": 7.680
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 4.802
},
{
"type": "CC(1/2)",
"value": 0.969
}
]
},
{
"resolution_limits": [2.700,2.580],
"number_observations": 8804,
"number_observations_unique": 1843,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.147
},
{
"type": "R(meas)",
"value": 0.165
},
{
"type": "I/SigI",
"value": 9.450
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 4.777
},
{
"type": "CC(1/2)",
"value": 0.978
}
]
},
{
"resolution_limits": [2.830,2.700],
"number_observations": 7719,
"number_observations_unique": 1678,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.152
},
{
"type": "R(meas)",
"value": 0.172
},
{
"type": "I/SigI",
"value": 12.460
},
{
"type": "Completeness",
"value": 98.200
},
{
"type": "Redundancy",
"value": 4.600
},
{
"type": "CC(1/2)",
"value": 0.973
}
]
},
{
"resolution_limits": [2.980,2.830],
"number_observations": 7911,
"number_observations_unique": 1670,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.078
},
{
"type": "R(meas)",
"value": 0.088
},
{
"type": "I/SigI",
"value": 16.750
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 4.737
},
{
"type": "CC(1/2)",
"value": 0.995
}
]
},
{
"resolution_limits": [3.160,2.980],
"number_observations": 7488,
"number_observations_unique": 1579,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.055
},
{
"type": "R(meas)",
"value": 0.061
},
{
"type": "I/SigI",
"value": 22.490
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 4.742
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
},
{
"resolution_limits": [3.380,3.160],
"number_observations": 6874,
"number_observations_unique": 1470,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.048
},
{
"type": "R(meas)",
"value": 0.055
},
{
"type": "I/SigI",
"value": 28.790
},
{
"type": "Completeness",
"value": 99.600
},
{
"type": "Redundancy",
"value": 4.676
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [3.650,3.380],
"number_observations": 6435,
"number_observations_unique": 1376,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.035
},
{
"type": "R(meas)",
"value": 0.040
},
{
"type": "I/SigI",
"value": 35.700
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 4.677
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [4.000,3.650],
"number_observations": 5899,
"number_observations_unique": 1282,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.030
},
{
"type": "R(meas)",
"value": 0.034
},
{
"type": "I/SigI",
"value": 38.910
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 4.601
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [4.470,4.000],
"number_observations": 5340,
"number_observations_unique": 1176,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.027
},
{
"type": "R(meas)",
"value": 0.031
},
{
"type": "I/SigI",
"value": 42.540
},
{
"type": "Completeness",
"value": 99.700
},
{
"type": "Redundancy",
"value": 4.541
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [5.160,4.470],
"number_observations": 4584,
"number_observations_unique": 1043,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.028
},
{
"type": "R(meas)",
"value": 0.031
},
{
"type": "I/SigI",
"value": 43.370
},
{
"type": "Completeness",
"value": 99.600
},
{
"type": "Redundancy",
"value": 4.395
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [6.320,5.160],
"number_observations": 3758,
"number_observations_unique": 897,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.030
},
{
"type": "R(meas)",
"value": 0.034
},
{
"type": "I/SigI",
"value": 42.200
},
{
"type": "Completeness",
"value": 99.700
},
{
"type": "Redundancy",
"value": 4.190
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [8.940,6.320],
"number_observations": 2919,
"number_observations_unique": 704,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.029
},
{
"type": "R(meas)",
"value": 0.032
},
{
"type": "I/SigI",
"value": 44.030
},
{
"type": "Completeness",
"value": 98.900
},
{
"type": "Redundancy",
"value": 4.146
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [41.296,8.940],
"number_observations": 1475,
"number_observations_unique": 406,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.025
},
{
"type": "R(meas)",
"value": 0.029
},
{
"type": "I/SigI",
"value": 42.560
},
{
"type": "Completeness",
"value": 94.600
},
{
"type": "Redundancy",
"value": 3.633
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
}
]
}
|