{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "b56a6811ed276bdfc9e70f85a3e2290f",
"space_group_name": "P 21 21 21",
"unit_cell": {
"a": 63.062,
"b": 70.283,
"c": 128.778,
"alpha": 90.0,
"beta": 90.0,
"gamma": 90.0
},
"wavelengths": [1.54180],
"anisotropic_diffraction": false,
"overall_refln_statistics": {
"resolution_limits": [66.423,1.800],
"number_observations": 408200,
"number_observations_unique": 63066,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.041
},
{
"type": "R(meas)",
"value": 0.044
},
{
"type": "I/SigI",
"value": 29.720
},
{
"type": "Completeness",
"value": 99.600
},
{
"type": "Redundancy",
"value": 5.6
}
]
},
"refln_shells": [
{
"resolution_limits": [1.800,1.700],
"number_observations": 64753,
"number_observations_unique": 9807,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.320
},
{
"type": "R(meas)",
"value": 0.348
},
{
"type": "I/SigI",
"value": 7.080
},
{
"type": "Completeness",
"value": 99.900
}
]
},
{
"resolution_limits": [1.900,1.800],
"number_observations": 53067,
"number_observations_unique": 7881,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.218
},
{
"type": "R(meas)",
"value": 0.237
},
{
"type": "I/SigI",
"value": 10.570
},
{
"type": "Completeness",
"value": 99.900
}
]
},
{
"resolution_limits": [2.000,1.900],
"number_observations": 41473,
"number_observations_unique": 6397,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.150
},
{
"type": "R(meas)",
"value": 0.163
},
{
"type": "I/SigI",
"value": 14.720
},
{
"type": "Completeness",
"value": 100.000
}
]
},
{
"resolution_limits": [2.100,2.000],
"number_observations": 33544,
"number_observations_unique": 5230,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.100
},
{
"type": "R(meas)",
"value": 0.109
},
{
"type": "I/SigI",
"value": 20.420
},
{
"type": "Completeness",
"value": 99.900
}
]
},
{
"resolution_limits": [2.200,2.100],
"number_observations": 29734,
"number_observations_unique": 4328,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.074
},
{
"type": "R(meas)",
"value": 0.080
},
{
"type": "I/SigI",
"value": 26.580
},
{
"type": "Completeness",
"value": 99.900
}
]
},
{
"resolution_limits": [2.400,2.200],
"number_observations": 45098,
"number_observations_unique": 6683,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.057
},
{
"type": "R(meas)",
"value": 0.062
},
{
"type": "I/SigI",
"value": 33.040
},
{
"type": "Completeness",
"value": 100.000
}
]
},
{
"resolution_limits": [2.800,2.400],
"number_observations": 53163,
"number_observations_unique": 8317,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.042
},
{
"type": "R(meas)",
"value": 0.046
},
{
"type": "I/SigI",
"value": 40.660
},
{
"type": "Completeness",
"value": 99.800
}
]
},
{
"resolution_limits": [3.200,2.800],
"number_observations": 30718,
"number_observations_unique": 4688,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.032
},
{
"type": "R(meas)",
"value": 0.035
},
{
"type": "I/SigI",
"value": 51.580
},
{
"type": "Completeness",
"value": 99.500
}
]
},
{
"resolution_limits": [3.500,3.200],
"number_observations": 13705,
"number_observations_unique": 2266,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.027
},
{
"type": "R(meas)",
"value": 0.030
},
{
"type": "I/SigI",
"value": 57.330
},
{
"type": "Completeness",
"value": 99.300
}
]
},
{
"resolution_limits": [4.000,3.500],
"number_observations": 13377,
"number_observations_unique": 2416,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.025
},
{
"type": "R(meas)",
"value": 0.027
},
{
"type": "I/SigI",
"value": 60.410
},
{
"type": "Completeness",
"value": 99.300
}
]
},
{
"resolution_limits": [4.200,4.000],
"number_observations": 4233,
"number_observations_unique": 679,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.023
},
{
"type": "R(meas)",
"value": 0.025
},
{
"type": "I/SigI",
"value": 66.980
},
{
"type": "Completeness",
"value": 99.100
}
]
},
{
"resolution_limits": [4.700,4.200],
"number_observations": 7491,
"number_observations_unique": 1228,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.022
},
{
"type": "R(meas)",
"value": 0.024
},
{
"type": "I/SigI",
"value": 66.360
},
{
"type": "Completeness",
"value": 99.300
}
]
},
{
"resolution_limits": [5.000,4.700],
"number_observations": 3172,
"number_observations_unique": 529,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.023
},
{
"type": "R(meas)",
"value": 0.025
},
{
"type": "I/SigI",
"value": 66.460
},
{
"type": "Completeness",
"value": 99.200
}
]
},
{
"resolution_limits": [66.423,5.000],
"number_observations": 14672,
"number_observations_unique": 2617,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.023
},
{
"type": "R(meas)",
"value": 0.025
},
{
"type": "I/SigI",
"value": 63.790
},
{
"type": "Completeness",
"value": 96.200
}
]
}
]
}
|