{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "8982165d930d60a49e3ae5be39120100",
"space_group_name": "P 1 21 1",
"unit_cell": {
"a": 45.176,
"b": 72.854,
"c": 52.425,
"alpha": 90.0,
"beta": 109.2,
"gamma": 90.0
},
"wavelengths": [0.82700],
"anisotropic_diffraction": false,
"overall_refln_statistics": {
"resolution_limits": [49.560,0.97],
"number_observations": 1072661,
"number_observations_unique": 164174,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.122
},
{
"type": "R(meas)",
"value": 0.134
},
{
"type": "I/SigI",
"value": 7.690
},
{
"type": "Completeness",
"value": 91.700
},
{
"type": "Redundancy",
"value": 6.162
},
{
"type": "CC(1/2)",
"value": 0.996
}
]
},
"refln_shells": [
{
"resolution_limits": [1.03,0.97],
"number_observations": 64263,
"number_observations_unique": 30670,
"quality_factors": [
{
"type": "R(merge)",
"value": 2.285
},
{
"type": "R(meas)",
"value": 2.569
},
{
"type": "I/SigI",
"value": 0.50
},
{
"type": "Completeness",
"value": 0.496
},
{
"type": "Redundancy",
"value": 2.10
},
{
"type": "CC(1/2)",
"value": 0.164
}
]
},
{
"resolution_limits": [1.10,1.03],
"number_observations": 181583,
"number_observations_unique": 28745,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.488
},
{
"type": "R(meas)",
"value": 1.626
},
{
"type": "I/SigI",
"value": 1.20
},
{
"type": "Completeness",
"value": 0.999
},
{
"type": "Redundancy",
"value": 6.32
},
{
"type": "CC(1/2)",
"value": 0.504
}
]
},
{
"resolution_limits": [1.19,1.10],
"number_observations": 170397,
"number_observations_unique": 26812,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.855
},
{
"type": "R(meas)",
"value": 0.935
},
{
"type": "I/SigI",
"value": 2.39
},
{
"type": "Completeness",
"value": 0.999
},
{
"type": "Redundancy",
"value": 6.36
},
{
"type": "CC(1/2)",
"value": 0.821
}
]
},
{
"resolution_limits": [1.30,1.19],
"number_observations": 156500,
"number_observations_unique": 24695,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.571
},
{
"type": "R(meas)",
"value": 0.624
},
{
"type": "I/SigI",
"value": 3.95
},
{
"type": "Completeness",
"value": 0.999
},
{
"type": "Redundancy",
"value": 6.34
},
{
"type": "CC(1/2)",
"value": 0.911
}
]
},
{
"resolution_limits": [1.45,1.30],
"number_observations": 145657,
"number_observations_unique": 22346,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.348
},
{
"type": "R(meas)",
"value": 0.379
},
{
"type": "I/SigI",
"value": 7.01
},
{
"type": "Completeness",
"value": 0.998
},
{
"type": "Redundancy",
"value": 6.52
},
{
"type": "CC(1/2)",
"value": 0.964
}
]
},
{
"resolution_limits": [1.68,1.45],
"number_observations": 125562,
"number_observations_unique": 19700,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.182
},
{
"type": "R(meas)",
"value": 0.198
},
{
"type": "I/SigI",
"value": 11.55
},
{
"type": "Completeness",
"value": 0.996
},
{
"type": "Redundancy",
"value": 6.37
},
{
"type": "CC(1/2)",
"value": 0.986
}
]
},
{
"resolution_limits": [2.05,1.68],
"number_observations": 106966,
"number_observations_unique": 16702,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.093
},
{
"type": "R(meas)",
"value": 0.102
},
{
"type": "I/SigI",
"value": 17.90
},
{
"type": "Completeness",
"value": 0.997
},
{
"type": "Redundancy",
"value": 6.40
},
{
"type": "CC(1/2)",
"value": 0.993
}
]
},
{
"resolution_limits": [2.90,2.05],
"number_observations": 79590,
"number_observations_unique": 12942,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.072
},
{
"type": "R(meas)",
"value": 0.078
},
{
"type": "I/SigI",
"value": 21.98
},
{
"type": "Completeness",
"value": 0.998
},
{
"type": "Redundancy",
"value": 6.15
},
{
"type": "CC(1/2)",
"value": 0.995
}
]
},
{
"resolution_limits": [50.00,2.90],
"number_observations": 42142,
"number_observations_unique": 7210,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.068
},
{
"type": "R(meas)",
"value": 0.075
},
{
"type": "I/SigI",
"value": 23.74
},
{
"type": "Completeness",
"value": 0.988
},
{
"type": "Redundancy",
"value": 5.84
},
{
"type": "CC(1/2)",
"value": 0.993
}
]
}
]
}
|