{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "3c2615ff0929d01dae32c3c202dab7a3",
"space_group_name": "P 21 21 2",
"unit_cell": {
"a": 69.453,
"b": 73.211,
"c": 40.793,
"alpha": 90.0,
"beta": 90.0,
"gamma": 90.0
},
"wavelengths": [0.92000],
"anisotropic_diffraction": false,
"overall_refln_statistics": {
"resolution_limits": [40.793,1.540],
"number_observations": 154352,
"number_observations_unique": 31313,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.073
},
{
"type": "R(meas)",
"value": 0.082
},
{
"type": "I/SigI",
"value": 13.770
},
{
"type": "Completeness",
"value": 98.700
},
{
"type": "Redundancy",
"value": 4.929
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
},
"refln_shells": [
{
"resolution_limits": [1.630,1.540],
"number_observations": 18757,
"number_observations_unique": 4756,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.455
},
{
"type": "R(meas)",
"value": 0.524
},
{
"type": "I/SigI",
"value": 2.850
},
{
"type": "Completeness",
"value": 94.000
},
{
"type": "Redundancy",
"value": 3.944
},
{
"type": "CC(1/2)",
"value": 0.854
}
]
},
{
"resolution_limits": [1.740,1.630],
"number_observations": 24295,
"number_observations_unique": 4745,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.298
},
{
"type": "R(meas)",
"value": 0.333
},
{
"type": "I/SigI",
"value": 5.190
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 5.120
},
{
"type": "CC(1/2)",
"value": 0.949
}
]
},
{
"resolution_limits": [1.880,1.740],
"number_observations": 22677,
"number_observations_unique": 4410,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.171
},
{
"type": "R(meas)",
"value": 0.191
},
{
"type": "I/SigI",
"value": 8.560
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 5.142
},
{
"type": "CC(1/2)",
"value": 0.979
}
]
},
{
"resolution_limits": [2.060,1.880],
"number_observations": 21178,
"number_observations_unique": 4100,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.100
},
{
"type": "R(meas)",
"value": 0.112
},
{
"type": "I/SigI",
"value": 13.640
},
{
"type": "Completeness",
"value": 99.700
},
{
"type": "Redundancy",
"value": 5.165
},
{
"type": "CC(1/2)",
"value": 0.991
}
]
},
{
"resolution_limits": [2.300,2.060],
"number_observations": 19048,
"number_observations_unique": 3692,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.071
},
{
"type": "R(meas)",
"value": 0.080
},
{
"type": "I/SigI",
"value": 18.190
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 5.159
},
{
"type": "CC(1/2)",
"value": 0.995
}
]
},
{
"resolution_limits": [2.660,2.300],
"number_observations": 17021,
"number_observations_unique": 3301,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.062
},
{
"type": "R(meas)",
"value": 0.070
},
{
"type": "I/SigI",
"value": 21.380
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 5.156
},
{
"type": "CC(1/2)",
"value": 0.994
}
]
},
{
"resolution_limits": [3.250,2.660],
"number_observations": 14290,
"number_observations_unique": 2800,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.056
},
{
"type": "R(meas)",
"value": 0.063
},
{
"type": "I/SigI",
"value": 23.810
},
{
"type": "Completeness",
"value": 99.500
},
{
"type": "Redundancy",
"value": 5.104
},
{
"type": "CC(1/2)",
"value": 0.995
}
]
},
{
"resolution_limits": [4.590,3.250],
"number_observations": 11115,
"number_observations_unique": 2220,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.053
},
{
"type": "R(meas)",
"value": 0.059
},
{
"type": "I/SigI",
"value": 27.400
},
{
"type": "Completeness",
"value": 99.300
},
{
"type": "Redundancy",
"value": 5.007
},
{
"type": "CC(1/2)",
"value": 0.996
}
]
},
{
"resolution_limits": [40.793,4.590],
"number_observations": 5971,
"number_observations_unique": 1289,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.053
},
{
"type": "R(meas)",
"value": 0.060
},
{
"type": "I/SigI",
"value": 26.410
},
{
"type": "Completeness",
"value": 97.700
},
{
"type": "Redundancy",
"value": 4.632
},
{
"type": "CC(1/2)",
"value": 0.996
}
]
}
]
}
|