{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "339fce7bcc84713108bdfc7b873aefd8",
"space_group_name": "P 1 21 1",
"unit_cell": {
"a": 45.290,
"b": 72.952,
"c": 52.758,
"alpha": 90.00,
"beta": 109.57,
"gamma": 90.00
},
"wavelengths": [0.82700],
"anisotropic_diffraction": false,
"overall_refln_statistics": {
"resolution_limits": [42.675,1.02],
"number_observations_unique": 163311,
"quality_factors": [
{
"type": "I/SigI",
"value": 7.560
},
{
"type": "Completeness",
"value": 99.100
}
]
},
"refln_shells": [
{
"resolution_limits": [1.08,1.02],
"number_observations": 157459,
"number_observations_unique": 26564,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.727
},
{
"type": "R(meas)",
"value": 1.884
},
{
"type": "I/SigI",
"value": 0.66
},
{
"type": "Completeness",
"value": 0.961
},
{
"type": "Redundancy",
"value": 5.93
},
{
"type": "CC(1/2)",
"value": 0.393
}
]
},
{
"resolution_limits": [1.15,1.08],
"number_observations": 169091,
"number_observations_unique": 24993,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.896
},
{
"type": "R(meas)",
"value": 0.969
},
{
"type": "I/SigI",
"value": 1.50
},
{
"type": "Completeness",
"value": 0.994
},
{
"type": "Redundancy",
"value": 6.77
},
{
"type": "CC(1/2)",
"value": 0.754
}
]
},
{
"resolution_limits": [1.25,1.15],
"number_observations": 158327,
"number_observations_unique": 23237,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.581
},
{
"type": "R(meas)",
"value": 0.628
},
{
"type": "I/SigI",
"value": 2.54
},
{
"type": "Completeness",
"value": 0.996
},
{
"type": "Redundancy",
"value": 6.81
},
{
"type": "CC(1/2)",
"value": 0.862
}
]
},
{
"resolution_limits": [1.37,1.25],
"number_observations": 147975,
"number_observations_unique": 21436,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.395
},
{
"type": "R(meas)",
"value": 0.426
},
{
"type": "I/SigI",
"value": 3.94
},
{
"type": "Completeness",
"value": 0.999
},
{
"type": "Redundancy",
"value": 6.90
},
{
"type": "CC(1/2)",
"value": 0.931
}
]
},
{
"resolution_limits": [1.53,1.37],
"number_observations": 133333,
"number_observations_unique": 19391,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.218
},
{
"type": "R(meas)",
"value": 0.235
},
{
"type": "I/SigI",
"value": 7.08
},
{
"type": "Completeness",
"value": 0.999
},
{
"type": "Redundancy",
"value": 6.88
},
{
"type": "CC(1/2)",
"value": 0.977
}
]
},
{
"resolution_limits": [1.76,1.53],
"number_observations": 117014,
"number_observations_unique": 17112,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.132
},
{
"type": "R(meas)",
"value": 0.143
},
{
"type": "I/SigI",
"value": 11.84
},
{
"type": "Completeness",
"value": 0.999
},
{
"type": "Redundancy",
"value": 6.84
},
{
"type": "CC(1/2)",
"value": 0.989
}
]
},
{
"resolution_limits": [2.16,1.76],
"number_observations": 102834,
"number_observations_unique": 14505,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.090
},
{
"type": "R(meas)",
"value": 0.097
},
{
"type": "I/SigI",
"value": 18.99
},
{
"type": "Completeness",
"value": 0.999
},
{
"type": "Redundancy",
"value": 7.09
},
{
"type": "CC(1/2)",
"value": 0.993
}
]
},
{
"resolution_limits": [3.05,2.16],
"number_observations": 78241,
"number_observations_unique": 11233,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.079
},
{
"type": "R(meas)",
"value": 0.086
},
{
"type": "I/SigI",
"value": 23.18
},
{
"type": "Completeness",
"value": 0.999
},
{
"type": "Redundancy",
"value": 6.97
},
{
"type": "CC(1/2)",
"value": 0.994
}
]
},
{
"resolution_limits": [50.00,3.05],
"number_observations": 43713,
"number_observations_unique": 6290,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.076
},
{
"type": "R(meas)",
"value": 0.082
},
{
"type": "I/SigI",
"value": 26.05
},
{
"type": "Completeness",
"value": 0.994
},
{
"type": "Redundancy",
"value": 6.95
},
{
"type": "CC(1/2)",
"value": 0.994
}
]
}
]
}
|