{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "f74c49ddb30f3cf0f078ec5d56ca8378",
"space_group_name": "P 21 21 21",
"unit_cell": {
"a": 55.043,
"b": 113.190,
"c": 113.818,
"alpha": 90.0,
"beta": 90.0,
"gamma": 90.0
},
"wavelengths": [1.00000],
"anisotropic_diffraction": false,
"overall_refln_statistics": {
"resolution_limits": [50.000,2.300],
"number_observations": 227009,
"number_observations_unique": 32406,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.106
},
{
"type": "I/SigI",
"value": 8.600
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 7.000
}
]
},
"refln_shells": [
{
"resolution_limits": [2.340,2.300],
"number_observations_unique": 1533,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.489
},
{
"type": "Completeness",
"value": 98.300
},
{
"type": "Redundancy",
"value": 5.700
}
]
},
{
"resolution_limits": [2.380,2.340],
"number_observations_unique": 1594,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.478
},
{
"type": "Completeness",
"value": 98.000
},
{
"type": "Redundancy",
"value": 6.100
}
]
},
{
"resolution_limits": [2.430,2.380],
"number_observations_unique": 1588,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.451
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 6.500
}
]
},
{
"resolution_limits": [2.480,2.430],
"number_observations_unique": 1592,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.431
},
{
"type": "Completeness",
"value": 99.600
},
{
"type": "Redundancy",
"value": 6.600
}
]
},
{
"resolution_limits": [2.530,2.480],
"number_observations_unique": 1600,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.395
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 7.000
}
]
},
{
"resolution_limits": [2.590,2.530],
"number_observations_unique": 1599,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.356
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 7.200
}
]
},
{
"resolution_limits": [2.660,2.590],
"number_observations_unique": 1581,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.339
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 7.300
}
]
},
{
"resolution_limits": [2.730,2.660],
"number_observations_unique": 1615,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.288
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 7.300
}
]
},
{
"resolution_limits": [2.810,2.730],
"number_observations_unique": 1589,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.230
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 7.400
}
]
},
{
"resolution_limits": [2.900,2.810],
"number_observations_unique": 1609,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.210
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 7.300
}
]
},
{
"resolution_limits": [3.000,2.900],
"number_observations_unique": 1618,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.174
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 7.400
}
]
},
{
"resolution_limits": [3.120,3.000],
"number_observations_unique": 1600,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.142
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 7.300
}
]
},
{
"resolution_limits": [3.260,3.120],
"number_observations_unique": 1633,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.107
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 7.300
}
]
},
{
"resolution_limits": [3.440,3.260],
"number_observations_unique": 1634,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.083
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 7.300
}
]
},
{
"resolution_limits": [3.650,3.440],
"number_observations_unique": 1625,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.069
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 7.300
}
]
},
{
"resolution_limits": [3.930,3.650],
"number_observations_unique": 1643,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.073
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 7.200
}
]
},
{
"resolution_limits": [4.330,3.930],
"number_observations_unique": 1626,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.076
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 7.200
}
]
},
{
"resolution_limits": [4.950,4.330],
"number_observations_unique": 1653,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.068
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 7.100
}
]
},
{
"resolution_limits": [6.240,4.950],
"number_observations_unique": 1681,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.055
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 6.800
}
]
},
{
"resolution_limits": [50.000,6.240],
"number_observations_unique": 1793,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.028
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 6.800
}
]
}
]
}
|