{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "2938b09b03205eeb97b38605ad03df51",
"space_group_name": "P 43",
"unit_cell": {
"a": 235.66,
"b": 235.66,
"c": 171.57,
"alpha": 90.0,
"beta": 90.0,
"gamma": 90.0
},
"wavelengths": [0.98000],
"anisotropic_diffraction": false,
"overall_refln_statistics": {
"resolution_limits": [48.57,3.4],
"number_observations_unique": 128824,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.371
},
{
"type": "R(meas)",
"value": 0.386
},
{
"type": "I/SigI",
"value": 9.41
},
{
"type": "Completeness",
"value": 99.8
},
{
"type": "Redundancy",
"value": 13.7
},
{
"type": "CC(1/2)",
"value": 0.991
}
]
},
"refln_shells": [
{
"resolution_limits": [3.49,3.40],
"number_observations_unique": 9478,
"quality_factors": [
{
"type": "R(merge)",
"value": 2.305
},
{
"type": "R(meas)",
"value": 2.397
},
{
"type": "CC(1/2)",
"value": 0.521
}
]
},
{
"resolution_limits": [3.58,3.49],
"number_observations_unique": 9288,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.6469999999999998
},
{
"type": "R(meas)",
"value": 1.712
},
{
"type": "CC(1/2)",
"value": 0.6779999999999999
}
]
},
{
"resolution_limits": [3.69,3.58],
"number_observations_unique": 8962,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.334
},
{
"type": "R(meas)",
"value": 1.389
},
{
"type": "CC(1/2)",
"value": 0.7809999999999999
}
]
},
{
"resolution_limits": [3.8,3.69],
"number_observations_unique": 8761,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.104
},
{
"type": "R(meas)",
"value": 1.147
},
{
"type": "CC(1/2)",
"value": 0.8490000000000001
}
]
},
{
"resolution_limits": [3.92,3.80],
"number_observations_unique": 8405,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.919
},
{
"type": "R(meas)",
"value": 0.9540000000000001
},
{
"type": "CC(1/2)",
"value": 0.8909999999999999
}
]
},
{
"resolution_limits": [4.06,3.92],
"number_observations_unique": 8209,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.722
},
{
"type": "R(meas)",
"value": 0.748
},
{
"type": "CC(1/2)",
"value": 0.93
}
]
},
{
"resolution_limits": [4.22,4.06],
"number_observations_unique": 7933,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.5529999999999999
},
{
"type": "R(meas)",
"value": 0.573
},
{
"type": "CC(1/2)",
"value": 0.9570000000000001
}
]
},
{
"resolution_limits": [4.39,4.22],
"number_observations_unique": 7637,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.424
},
{
"type": "R(meas)",
"value": 0.44
},
{
"type": "CC(1/2)",
"value": 0.973
}
]
},
{
"resolution_limits": [4.58,4.39],
"number_observations_unique": 7315,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.314
},
{
"type": "R(meas)",
"value": 0.326
},
{
"type": "CC(1/2)",
"value": 0.9840000000000001
}
]
},
{
"resolution_limits": [4.81,4.58],
"number_observations_unique": 6990,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.297
},
{
"type": "R(meas)",
"value": 0.308
},
{
"type": "CC(1/2)",
"value": 0.985
}
]
},
{
"resolution_limits": [5.07,4.81],
"number_observations_unique": 6681,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.285
},
{
"type": "R(meas)",
"value": 0.29600000000000004
},
{
"type": "CC(1/2)",
"value": 0.985
}
]
},
{
"resolution_limits": [5.37,5.07],
"number_observations_unique": 6308,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.285
},
{
"type": "R(meas)",
"value": 0.297
},
{
"type": "CC(1/2)",
"value": 0.9840000000000001
}
]
},
{
"resolution_limits": [5.74,5.37],
"number_observations_unique": 5921,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.27
},
{
"type": "R(meas)",
"value": 0.281
},
{
"type": "CC(1/2)",
"value": 0.986
}
]
},
{
"resolution_limits": [6.2,5.74],
"number_observations_unique": 5559,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.23600000000000002
},
{
"type": "R(meas)",
"value": 0.244
},
{
"type": "CC(1/2)",
"value": 0.991
}
]
},
{
"resolution_limits": [6.8,6.20],
"number_observations_unique": 5060,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.20600000000000002
},
{
"type": "R(meas)",
"value": 0.214
},
{
"type": "CC(1/2)",
"value": 0.992
}
]
},
{
"resolution_limits": [7.6,6.80],
"number_observations_unique": 4626,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.157
},
{
"type": "R(meas)",
"value": 0.162
},
{
"type": "CC(1/2)",
"value": 0.995
}
]
},
{
"resolution_limits": [8.77,7.60],
"number_observations_unique": 4074,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.1
},
{
"type": "R(meas)",
"value": 0.10400000000000001
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [10.75,8.77],
"number_observations_unique": 3466,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.062
},
{
"type": "R(meas)",
"value": 0.065
},
{
"type": "CC(1/2)",
"value": 0.9990000000000001
}
]
},
{
"resolution_limits": [15.2,10.75],
"number_observations_unique": 2687,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.053
},
{
"type": "R(meas)",
"value": 0.055
},
{
"type": "CC(1/2)",
"value": 0.9990000000000001
}
]
},
{
"resolution_limits": [48.57,15.20],
"number_observations_unique": 1464,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.066
},
{
"type": "R(meas)",
"value": 0.07
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
}
]
}
|