{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "7e27300832f048636bc181c580c9a2b6",
"space_group_name": "P 2 21 21",
"unit_cell": {
"a": 46.28,
"b": 129.16,
"c": 175.80,
"alpha": 90.0,
"beta": 90.0,
"gamma": 90.0
},
"wavelengths": [1.00000],
"anisotropic_diffraction": false,
"overall_refln_statistics": {
"resolution_limits": [72.668,2.800],
"number_observations": 106149,
"number_observations_unique": 25515,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.147
},
{
"type": "R(meas)",
"value": 0.166
},
{
"type": "I/SigI",
"value": 8.270
},
{
"type": "Completeness",
"value": 94.600
},
{
"type": "Redundancy",
"value": 4.160
},
{
"type": "CC(1/2)",
"value": 0.990
}
]
},
"refln_shells": [
{
"resolution_limits": [2.870,2.800],
"number_observations": 7266,
"number_observations_unique": 1850,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.594
},
{
"type": "R(meas)",
"value": 0.674
},
{
"type": "I/SigI",
"value": 1.980
},
{
"type": "Completeness",
"value": 94.300
},
{
"type": "Redundancy",
"value": 3.928
},
{
"type": "CC(1/2)",
"value": 0.781
}
]
},
{
"resolution_limits": [2.950,2.870],
"number_observations": 7039,
"number_observations_unique": 1792,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.549
},
{
"type": "R(meas)",
"value": 0.622
},
{
"type": "I/SigI",
"value": 2.280
},
{
"type": "Completeness",
"value": 95.000
},
{
"type": "Redundancy",
"value": 3.928
},
{
"type": "CC(1/2)",
"value": 0.837
}
]
},
{
"resolution_limits": [3.040,2.950],
"number_observations": 6965,
"number_observations_unique": 1761,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.467
},
{
"type": "R(meas)",
"value": 0.531
},
{
"type": "I/SigI",
"value": 2.620
},
{
"type": "Completeness",
"value": 95.100
},
{
"type": "Redundancy",
"value": 3.955
},
{
"type": "CC(1/2)",
"value": 0.855
}
]
},
{
"resolution_limits": [3.130,3.040],
"number_observations": 6799,
"number_observations_unique": 1712,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.404
},
{
"type": "R(meas)",
"value": 0.459
},
{
"type": "I/SigI",
"value": 3.130
},
{
"type": "Completeness",
"value": 94.300
},
{
"type": "Redundancy",
"value": 3.971
},
{
"type": "CC(1/2)",
"value": 0.908
}
]
},
{
"resolution_limits": [3.230,3.130],
"number_observations": 6478,
"number_observations_unique": 1626,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.330
},
{
"type": "R(meas)",
"value": 0.374
},
{
"type": "I/SigI",
"value": 3.950
},
{
"type": "Completeness",
"value": 93.900
},
{
"type": "Redundancy",
"value": 3.984
},
{
"type": "CC(1/2)",
"value": 0.915
}
]
},
{
"resolution_limits": [3.350,3.230],
"number_observations": 6412,
"number_observations_unique": 1612,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.254
},
{
"type": "R(meas)",
"value": 0.288
},
{
"type": "I/SigI",
"value": 4.900
},
{
"type": "Completeness",
"value": 94.400
},
{
"type": "Redundancy",
"value": 3.978
},
{
"type": "CC(1/2)",
"value": 0.956
}
]
},
{
"resolution_limits": [3.470,3.350],
"number_observations": 5931,
"number_observations_unique": 1514,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.229
},
{
"type": "R(meas)",
"value": 0.260
},
{
"type": "I/SigI",
"value": 5.600
},
{
"type": "Completeness",
"value": 93.200
},
{
"type": "Redundancy",
"value": 3.917
},
{
"type": "CC(1/2)",
"value": 0.964
}
]
},
{
"resolution_limits": [3.610,3.470],
"number_observations": 5986,
"number_observations_unique": 1494,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.161
},
{
"type": "R(meas)",
"value": 0.182
},
{
"type": "I/SigI",
"value": 7.210
},
{
"type": "Completeness",
"value": 93.500
},
{
"type": "Redundancy",
"value": 4.007
},
{
"type": "CC(1/2)",
"value": 0.983
}
]
},
{
"resolution_limits": [3.770,3.610],
"number_observations": 5549,
"number_observations_unique": 1412,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.150
},
{
"type": "R(meas)",
"value": 0.171
},
{
"type": "I/SigI",
"value": 7.970
},
{
"type": "Completeness",
"value": 93.300
},
{
"type": "Redundancy",
"value": 3.930
},
{
"type": "CC(1/2)",
"value": 0.983
}
]
},
{
"resolution_limits": [3.960,3.770],
"number_observations": 5309,
"number_observations_unique": 1346,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.136
},
{
"type": "R(meas)",
"value": 0.155
},
{
"type": "I/SigI",
"value": 8.880
},
{
"type": "Completeness",
"value": 92.400
},
{
"type": "Redundancy",
"value": 3.944
},
{
"type": "CC(1/2)",
"value": 0.986
}
]
},
{
"resolution_limits": [4.170,3.960],
"number_observations": 5196,
"number_observations_unique": 1298,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.111
},
{
"type": "R(meas)",
"value": 0.126
},
{
"type": "I/SigI",
"value": 10.580
},
{
"type": "Completeness",
"value": 92.500
},
{
"type": "Redundancy",
"value": 4.003
},
{
"type": "CC(1/2)",
"value": 0.989
}
]
},
{
"resolution_limits": [4.430,4.170],
"number_observations": 4741,
"number_observations_unique": 1203,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.089
},
{
"type": "R(meas)",
"value": 0.100
},
{
"type": "I/SigI",
"value": 12.290
},
{
"type": "Completeness",
"value": 92.500
},
{
"type": "Redundancy",
"value": 3.941
},
{
"type": "CC(1/2)",
"value": 0.993
}
]
},
{
"resolution_limits": [4.730,4.430],
"number_observations": 4638,
"number_observations_unique": 1153,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.082
},
{
"type": "R(meas)",
"value": 0.093
},
{
"type": "I/SigI",
"value": 13.070
},
{
"type": "Completeness",
"value": 91.600
},
{
"type": "Redundancy",
"value": 4.023
},
{
"type": "CC(1/2)",
"value": 0.996
}
]
},
{
"resolution_limits": [5.110,4.730],
"number_observations": 4760,
"number_observations_unique": 1104,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.082
},
{
"type": "R(meas)",
"value": 0.092
},
{
"type": "I/SigI",
"value": 13.490
},
{
"type": "Completeness",
"value": 93.900
},
{
"type": "Redundancy",
"value": 4.312
},
{
"type": "CC(1/2)",
"value": 0.995
}
]
},
{
"resolution_limits": [5.600,5.110],
"number_observations": 5491,
"number_observations_unique": 1065,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.112
},
{
"type": "R(meas)",
"value": 0.124
},
{
"type": "I/SigI",
"value": 12.560
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 5.156
},
{
"type": "CC(1/2)",
"value": 0.993
}
]
},
{
"resolution_limits": [6.260,5.600],
"number_observations": 5053,
"number_observations_unique": 988,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.102
},
{
"type": "R(meas)",
"value": 0.113
},
{
"type": "I/SigI",
"value": 12.780
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 5.114
},
{
"type": "CC(1/2)",
"value": 0.993
}
]
},
{
"resolution_limits": [7.230,6.260],
"number_observations": 4453,
"number_observations_unique": 880,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.095
},
{
"type": "R(meas)",
"value": 0.106
},
{
"type": "I/SigI",
"value": 14.340
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 5.060
},
{
"type": "CC(1/2)",
"value": 0.992
}
]
},
{
"resolution_limits": [8.850,7.230],
"number_observations": 3738,
"number_observations_unique": 753,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.062
},
{
"type": "R(meas)",
"value": 0.069
},
{
"type": "I/SigI",
"value": 19.570
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 4.964
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
},
{
"resolution_limits": [12.520,8.850],
"number_observations": 2893,
"number_observations_unique": 610,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.043
},
{
"type": "R(meas)",
"value": 0.048
},
{
"type": "I/SigI",
"value": 26.570
},
{
"type": "Completeness",
"value": 99.200
},
{
"type": "Redundancy",
"value": 4.743
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [72.668,12.520],
"number_observations": 1452,
"number_observations_unique": 342,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.046
},
{
"type": "R(meas)",
"value": 0.053
},
{
"type": "I/SigI",
"value": 24.900
},
{
"type": "Completeness",
"value": 90.500
},
{
"type": "Redundancy",
"value": 4.246
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
}
]
}
|