{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "7e6ae0dbe18a1de964c9ed453e5299d4",
"space_group_name": "I 2 2 2",
"unit_cell": {
"a": 45.35,
"b": 115.49,
"c": 161.82,
"alpha": 90.0,
"beta": 90.0,
"gamma": 90.0
},
"wavelengths": [0.97490],
"anisotropic_diffraction": false,
"overall_refln_statistics": {
"resolution_limits": [50.0,1.6],
"number_observations_unique": 56580,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.053
},
{
"type": "R(meas)",
"value": 0.057999999999999996
},
{
"type": "I/SigI",
"value": 17.16
},
{
"type": "Completeness",
"value": 100.0
},
{
"type": "Redundancy",
"value": 6.3
},
{
"type": "CC(1/2)",
"value": 0.9990000000000001
}
]
},
"refln_shells": [
{
"resolution_limits": [1.64,1.60],
"number_observations_unique": 4119,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.511
},
{
"type": "R(meas)",
"value": 0.584
},
{
"type": "CC(1/2)",
"value": 0.877
}
]
},
{
"resolution_limits": [1.69,1.64],
"number_observations_unique": 4017,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.40700000000000003
},
{
"type": "R(meas)",
"value": 0.451
},
{
"type": "CC(1/2)",
"value": 0.938
}
]
},
{
"resolution_limits": [1.74,1.69],
"number_observations_unique": 3940,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.332
},
{
"type": "R(meas)",
"value": 0.36200000000000004
},
{
"type": "CC(1/2)",
"value": 0.971
}
]
},
{
"resolution_limits": [1.79,1.74],
"number_observations_unique": 3804,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.272
},
{
"type": "R(meas)",
"value": 0.29600000000000004
},
{
"type": "CC(1/2)",
"value": 0.977
}
]
},
{
"resolution_limits": [1.85,1.79],
"number_observations_unique": 3682,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.209
},
{
"type": "R(meas)",
"value": 0.228
},
{
"type": "CC(1/2)",
"value": 0.987
}
]
},
{
"resolution_limits": [1.91,1.85],
"number_observations_unique": 3600,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.168
},
{
"type": "R(meas)",
"value": 0.183
},
{
"type": "CC(1/2)",
"value": 0.99
}
]
},
{
"resolution_limits": [1.98,1.91],
"number_observations_unique": 3466,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.13
},
{
"type": "R(meas)",
"value": 0.141
},
{
"type": "CC(1/2)",
"value": 0.9940000000000001
}
]
},
{
"resolution_limits": [2.07,1.98],
"number_observations_unique": 3339,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.107
},
{
"type": "R(meas)",
"value": 0.11599999999999999
},
{
"type": "CC(1/2)",
"value": 0.995
}
]
},
{
"resolution_limits": [2.16,2.07],
"number_observations_unique": 3210,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.086
},
{
"type": "R(meas)",
"value": 0.09300000000000001
},
{
"type": "CC(1/2)",
"value": 0.996
}
]
},
{
"resolution_limits": [2.26,2.16],
"number_observations_unique": 3055,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.073
},
{
"type": "R(meas)",
"value": 0.079
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
},
{
"resolution_limits": [2.39,2.26],
"number_observations_unique": 2914,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.066
},
{
"type": "R(meas)",
"value": 0.07200000000000001
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
},
{
"resolution_limits": [2.53,2.39],
"number_observations_unique": 2760,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.061
},
{
"type": "R(meas)",
"value": 0.067
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
},
{
"resolution_limits": [2.7,2.53],
"number_observations_unique": 2609,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.055999999999999994
},
{
"type": "R(meas)",
"value": 0.061
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [2.92,2.70],
"number_observations_unique": 2433,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.05
},
{
"type": "R(meas)",
"value": 0.055
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [3.2,2.92],
"number_observations_unique": 2256,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.046
},
{
"type": "R(meas)",
"value": 0.05
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [3.58,3.20],
"number_observations_unique": 2040,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.044000000000000004
},
{
"type": "R(meas)",
"value": 0.047
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [4.13,3.58],
"number_observations_unique": 1833,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.04
},
{
"type": "R(meas)",
"value": 0.044000000000000004
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [5.06,4.13],
"number_observations_unique": 1554,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.039
},
{
"type": "R(meas)",
"value": 0.042
},
{
"type": "CC(1/2)",
"value": 0.9990000000000001
}
]
},
{
"resolution_limits": [7.16,5.06],
"number_observations_unique": 1220,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.040999999999999995
},
{
"type": "R(meas)",
"value": 0.044000000000000004
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [50,7.16],
"number_observations_unique": 729,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.047
},
{
"type": "R(meas)",
"value": 0.052000000000000005
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
}
]
}
|