{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "548ba818b80ab31e21ef69313f21d335",
"space_group_name": "P 1",
"unit_cell": {
"a": 31.318,
"b": 43.981,
"c": 130.116,
"alpha": 99.17,
"beta": 93.90,
"gamma": 92.87
},
"wavelengths": [1.00000],
"anisotropic_diffraction": false,
"overall_refln_statistics": {
"resolution_limits": [43.370,2.000],
"number_observations": 115587,
"number_observations_unique": 44520,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.086
},
{
"type": "R(meas)",
"value": 0.109
},
{
"type": "I/SigI",
"value": 6.290
},
{
"type": "Completeness",
"value": 97.200
},
{
"type": "Redundancy",
"value": 2.596
},
{
"type": "CC(1/2)",
"value": 0.996
}
]
},
"refln_shells": [
{
"resolution_limits": [2.060,2.000],
"number_observations": 8555,
"number_observations_unique": 3210,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.342
},
{
"type": "R(meas)",
"value": 0.429
},
{
"type": "I/SigI",
"value": 2.300
},
{
"type": "Completeness",
"value": 95.000
},
{
"type": "Redundancy",
"value": 2.665
},
{
"type": "CC(1/2)",
"value": 0.927
}
]
},
{
"resolution_limits": [2.110,2.060],
"number_observations": 8549,
"number_observations_unique": 3213,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.326
},
{
"type": "R(meas)",
"value": 0.412
},
{
"type": "I/SigI",
"value": 2.460
},
{
"type": "Completeness",
"value": 96.000
},
{
"type": "Redundancy",
"value": 2.661
},
{
"type": "CC(1/2)",
"value": 0.928
}
]
},
{
"resolution_limits": [2.170,2.110],
"number_observations": 8150,
"number_observations_unique": 3100,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.261
},
{
"type": "R(meas)",
"value": 0.328
},
{
"type": "I/SigI",
"value": 2.980
},
{
"type": "Completeness",
"value": 98.100
},
{
"type": "Redundancy",
"value": 2.629
},
{
"type": "CC(1/2)",
"value": 0.951
}
]
},
{
"resolution_limits": [2.240,2.170],
"number_observations": 7947,
"number_observations_unique": 3037,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.229
},
{
"type": "R(meas)",
"value": 0.289
},
{
"type": "I/SigI",
"value": 3.210
},
{
"type": "Completeness",
"value": 95.100
},
{
"type": "Redundancy",
"value": 2.617
},
{
"type": "CC(1/2)",
"value": 0.958
}
]
},
{
"resolution_limits": [2.320,2.240],
"number_observations": 7515,
"number_observations_unique": 2974,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.198
},
{
"type": "R(meas)",
"value": 0.250
},
{
"type": "I/SigI",
"value": 3.520
},
{
"type": "Completeness",
"value": 99.200
},
{
"type": "Redundancy",
"value": 2.527
},
{
"type": "CC(1/2)",
"value": 0.969
}
]
},
{
"resolution_limits": [2.400,2.320],
"number_observations": 6885,
"number_observations_unique": 2837,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.181
},
{
"type": "R(meas)",
"value": 0.229
},
{
"type": "I/SigI",
"value": 3.710
},
{
"type": "Completeness",
"value": 95.900
},
{
"type": "Redundancy",
"value": 2.427
},
{
"type": "CC(1/2)",
"value": 0.975
}
]
},
{
"resolution_limits": [2.490,2.400],
"number_observations": 6794,
"number_observations_unique": 2693,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.171
},
{
"type": "R(meas)",
"value": 0.217
},
{
"type": "I/SigI",
"value": 4.070
},
{
"type": "Completeness",
"value": 98.400
},
{
"type": "Redundancy",
"value": 2.523
},
{
"type": "CC(1/2)",
"value": 0.976
}
]
},
{
"resolution_limits": [2.590,2.490],
"number_observations": 7160,
"number_observations_unique": 2710,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.145
},
{
"type": "R(meas)",
"value": 0.183
},
{
"type": "I/SigI",
"value": 4.790
},
{
"type": "Completeness",
"value": 97.100
},
{
"type": "Redundancy",
"value": 2.642
},
{
"type": "CC(1/2)",
"value": 0.983
}
]
},
{
"resolution_limits": [2.700,2.590],
"number_observations": 6278,
"number_observations_unique": 2499,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.130
},
{
"type": "R(meas)",
"value": 0.165
},
{
"type": "I/SigI",
"value": 5.090
},
{
"type": "Completeness",
"value": 97.800
},
{
"type": "Redundancy",
"value": 2.512
},
{
"type": "CC(1/2)",
"value": 0.985
}
]
},
{
"resolution_limits": [2.840,2.700],
"number_observations": 6136,
"number_observations_unique": 2409,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.106
},
{
"type": "R(meas)",
"value": 0.134
},
{
"type": "I/SigI",
"value": 6.080
},
{
"type": "Completeness",
"value": 97.000
},
{
"type": "Redundancy",
"value": 2.547
},
{
"type": "CC(1/2)",
"value": 0.989
}
]
},
{
"resolution_limits": [2.990,2.840],
"number_observations": 6376,
"number_observations_unique": 2333,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.092
},
{
"type": "R(meas)",
"value": 0.115
},
{
"type": "I/SigI",
"value": 7.070
},
{
"type": "Completeness",
"value": 98.600
},
{
"type": "Redundancy",
"value": 2.733
},
{
"type": "CC(1/2)",
"value": 0.992
}
]
},
{
"resolution_limits": [3.170,2.990],
"number_observations": 5996,
"number_observations_unique": 2216,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.077
},
{
"type": "R(meas)",
"value": 0.098
},
{
"type": "I/SigI",
"value": 8.240
},
{
"type": "Completeness",
"value": 97.300
},
{
"type": "Redundancy",
"value": 2.706
},
{
"type": "CC(1/2)",
"value": 0.994
}
]
},
{
"resolution_limits": [3.390,3.170],
"number_observations": 5592,
"number_observations_unique": 2089,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.060
},
{
"type": "R(meas)",
"value": 0.076
},
{
"type": "I/SigI",
"value": 9.990
},
{
"type": "Completeness",
"value": 98.900
},
{
"type": "Redundancy",
"value": 2.677
},
{
"type": "CC(1/2)",
"value": 0.995
}
]
},
{
"resolution_limits": [3.660,3.390],
"number_observations": 4922,
"number_observations_unique": 1878,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.051
},
{
"type": "R(meas)",
"value": 0.065
},
{
"type": "I/SigI",
"value": 11.350
},
{
"type": "Completeness",
"value": 97.200
},
{
"type": "Redundancy",
"value": 2.621
},
{
"type": "CC(1/2)",
"value": 0.996
}
]
},
{
"resolution_limits": [4.010,3.660],
"number_observations": 4475,
"number_observations_unique": 1754,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.043
},
{
"type": "R(meas)",
"value": 0.054
},
{
"type": "I/SigI",
"value": 12.560
},
{
"type": "Completeness",
"value": 97.100
},
{
"type": "Redundancy",
"value": 2.551
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [4.480,4.010],
"number_observations": 3774,
"number_observations_unique": 1575,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.038
},
{
"type": "R(meas)",
"value": 0.049
},
{
"type": "I/SigI",
"value": 13.750
},
{
"type": "Completeness",
"value": 96.300
},
{
"type": "Redundancy",
"value": 2.396
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
},
{
"resolution_limits": [5.180,4.480],
"number_observations": 3624,
"number_observations_unique": 1393,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.035
},
{
"type": "R(meas)",
"value": 0.045
},
{
"type": "I/SigI",
"value": 13.650
},
{
"type": "Completeness",
"value": 97.500
},
{
"type": "Redundancy",
"value": 2.602
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [6.340,5.180],
"number_observations": 2953,
"number_observations_unique": 1180,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.044
},
{
"type": "R(meas)",
"value": 0.056
},
{
"type": "I/SigI",
"value": 11.680
},
{
"type": "Completeness",
"value": 97.100
},
{
"type": "Redundancy",
"value": 2.503
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
},
{
"resolution_limits": [8.970,6.340],
"number_observations": 2545,
"number_observations_unique": 908,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.036
},
{
"type": "R(meas)",
"value": 0.045
},
{
"type": "I/SigI",
"value": 12.860
},
{
"type": "Completeness",
"value": 98.800
},
{
"type": "Redundancy",
"value": 2.803
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [43.370,8.970],
"number_observations": 1361,
"number_observations_unique": 512,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.025
},
{
"type": "R(meas)",
"value": 0.032
},
{
"type": "I/SigI",
"value": 16.110
},
{
"type": "Completeness",
"value": 98.700
},
{
"type": "Redundancy",
"value": 2.658
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
}
]
}
|