{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "4f5650706ce3ce8f3cc681fb79689312",
"space_group_name": "P 1 21 1",
"unit_cell": {
"a": 42.14,
"b": 41.37,
"c": 72.08,
"alpha": 90.00,
"beta": 104.39,
"gamma": 90.00
},
"wavelengths": [1.54187],
"anisotropic_diffraction": false,
"overall_refln_statistics": {
"resolution_limits": [50.0,1.4],
"number_observations_unique": 41309,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.054000000000000006
},
{
"type": "R(meas)",
"value": 0.061
},
{
"type": "I/SigI",
"value": 12.54
},
{
"type": "Completeness",
"value": 86.7
},
{
"type": "Redundancy",
"value": 3.4
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
"refln_shells": [
{
"resolution_limits": [1.44,1.40],
"number_observations_unique": 890,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.309
},
{
"type": "R(meas)",
"value": 0.425
},
{
"type": "CC(1/2)",
"value": 0.812
}
]
},
{
"resolution_limits": [1.48,1.44],
"number_observations_unique": 2413,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.248
},
{
"type": "R(meas)",
"value": 0.325
},
{
"type": "CC(1/2)",
"value": 0.8690000000000001
}
]
},
{
"resolution_limits": [1.52,1.48],
"number_observations_unique": 2755,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.24
},
{
"type": "R(meas)",
"value": 0.307
},
{
"type": "CC(1/2)",
"value": 0.882
}
]
},
{
"resolution_limits": [1.57,1.52],
"number_observations_unique": 2762,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.182
},
{
"type": "R(meas)",
"value": 0.231
},
{
"type": "CC(1/2)",
"value": 0.938
}
]
},
{
"resolution_limits": [1.62,1.57],
"number_observations_unique": 2717,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.14300000000000002
},
{
"type": "R(meas)",
"value": 0.18
},
{
"type": "CC(1/2)",
"value": 0.963
}
]
},
{
"resolution_limits": [1.67,1.62],
"number_observations_unique": 2719,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.131
},
{
"type": "R(meas)",
"value": 0.162
},
{
"type": "CC(1/2)",
"value": 0.968
}
]
},
{
"resolution_limits": [1.74,1.67],
"number_observations_unique": 2677,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.11800000000000001
},
{
"type": "R(meas)",
"value": 0.145
},
{
"type": "CC(1/2)",
"value": 0.975
}
]
},
{
"resolution_limits": [1.81,1.74],
"number_observations_unique": 2584,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.106
},
{
"type": "R(meas)",
"value": 0.13
},
{
"type": "CC(1/2)",
"value": 0.98
}
]
},
{
"resolution_limits": [1.89,1.81],
"number_observations_unique": 2520,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.096
},
{
"type": "R(meas)",
"value": 0.11800000000000001
},
{
"type": "CC(1/2)",
"value": 0.983
}
]
},
{
"resolution_limits": [1.98,1.89],
"number_observations_unique": 2487,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.081
},
{
"type": "R(meas)",
"value": 0.099
},
{
"type": "CC(1/2)",
"value": 0.987
}
]
},
{
"resolution_limits": [2.09,1.98],
"number_observations_unique": 2379,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.07400000000000001
},
{
"type": "R(meas)",
"value": 0.09
},
{
"type": "CC(1/2)",
"value": 0.988
}
]
},
{
"resolution_limits": [2.21,2.09],
"number_observations_unique": 2253,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.068
},
{
"type": "R(meas)",
"value": 0.079
},
{
"type": "CC(1/2)",
"value": 0.991
}
]
},
{
"resolution_limits": [2.37,2.21],
"number_observations_unique": 2156,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.065
},
{
"type": "R(meas)",
"value": 0.07400000000000001
},
{
"type": "CC(1/2)",
"value": 0.993
}
]
},
{
"resolution_limits": [2.56,2.37],
"number_observations_unique": 2036,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.059000000000000004
},
{
"type": "R(meas)",
"value": 0.066
},
{
"type": "CC(1/2)",
"value": 0.996
}
]
},
{
"resolution_limits": [2.8,2.56],
"number_observations_unique": 1888,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.057
},
{
"type": "R(meas)",
"value": 0.062
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
},
{
"resolution_limits": [3.13,2.80],
"number_observations_unique": 1699,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.051
},
{
"type": "R(meas)",
"value": 0.055999999999999994
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
},
{
"resolution_limits": [3.61,3.13],
"number_observations_unique": 1512,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.048
},
{
"type": "R(meas)",
"value": 0.053
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
},
{
"resolution_limits": [4.43,3.61],
"number_observations_unique": 1288,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.044000000000000004
},
{
"type": "R(meas)",
"value": 0.048
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [6.26,4.43],
"number_observations_unique": 1003,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.040999999999999995
},
{
"type": "R(meas)",
"value": 0.046
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [50.0,6.26],
"number_observations_unique": 571,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.039
},
{
"type": "R(meas)",
"value": 0.043
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
}
]
}
|