{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "b8ef776adf25c7142615cd30941df395",
"space_group_name": "P 32 2 1",
"unit_cell": {
"a": 87.17,
"b": 87.17,
"c": 61.64,
"alpha": 90.0,
"beta": 90.0,
"gamma": 120.0
},
"wavelengths": [0.97920],
"anisotropic_diffraction": false,
"overall_refln_statistics": {
"resolution_limits": [30,2.0],
"number_observations_unique": 18623,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.073
},
{
"type": "R(meas)",
"value": 0.075
},
{
"type": "I/SigI",
"value": 23.77
},
{
"type": "Completeness",
"value": 99.9
},
{
"type": "Redundancy",
"value": 19.7
},
{
"type": "CC(1/2)",
"value": 0.9990000000000001
}
]
},
"refln_shells": [
{
"resolution_limits": [2.05,2.00],
"number_observations_unique": 1378,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.613
},
{
"type": "R(meas)",
"value": 0.629
},
{
"type": "CC(1/2)",
"value": 0.981
}
]
},
{
"resolution_limits": [2.11,2.05],
"number_observations_unique": 1315,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.613
},
{
"type": "R(meas)",
"value": 0.629
},
{
"type": "CC(1/2)",
"value": 0.973
}
]
},
{
"resolution_limits": [2.17,2.11],
"number_observations_unique": 1283,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.42100000000000004
},
{
"type": "R(meas)",
"value": 0.433
},
{
"type": "CC(1/2)",
"value": 0.985
}
]
},
{
"resolution_limits": [2.24,2.17],
"number_observations_unique": 1274,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.342
},
{
"type": "R(meas)",
"value": 0.35100000000000003
},
{
"type": "CC(1/2)",
"value": 0.991
}
]
},
{
"resolution_limits": [2.31,2.24],
"number_observations_unique": 1210,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.33299999999999996
},
{
"type": "R(meas)",
"value": 0.341
},
{
"type": "CC(1/2)",
"value": 0.988
}
]
},
{
"resolution_limits": [2.39,2.31],
"number_observations_unique": 1162,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.225
},
{
"type": "R(meas)",
"value": 0.231
},
{
"type": "CC(1/2)",
"value": 0.995
}
]
},
{
"resolution_limits": [2.48,2.39],
"number_observations_unique": 1156,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.17600000000000002
},
{
"type": "R(meas)",
"value": 0.18
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
},
{
"resolution_limits": [2.58,2.48],
"number_observations_unique": 1068,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.152
},
{
"type": "R(meas)",
"value": 0.156
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
},
{
"resolution_limits": [2.7,2.58],
"number_observations_unique": 1057,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.133
},
{
"type": "R(meas)",
"value": 0.136
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
},
{
"resolution_limits": [2.83,2.70],
"number_observations_unique": 1006,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.107
},
{
"type": "R(meas)",
"value": 0.11
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [2.98,2.83],
"number_observations_unique": 975,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.09
},
{
"type": "R(meas)",
"value": 0.092
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [3.16,2.98],
"number_observations_unique": 892,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.075
},
{
"type": "R(meas)",
"value": 0.077
},
{
"type": "CC(1/2)",
"value": 0.9990000000000001
}
]
},
{
"resolution_limits": [3.38,3.16],
"number_observations_unique": 869,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.071
},
{
"type": "R(meas)",
"value": 0.073
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [3.65,3.38],
"number_observations_unique": 798,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.066
},
{
"type": "R(meas)",
"value": 0.068
},
{
"type": "CC(1/2)",
"value": 0.9990000000000001
}
]
},
{
"resolution_limits": [4.0,3.65],
"number_observations_unique": 749,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.065
},
{
"type": "R(meas)",
"value": 0.067
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [4.47,4.00],
"number_observations_unique": 666,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.06
},
{
"type": "R(meas)",
"value": 0.061
},
{
"type": "CC(1/2)",
"value": 0.9990000000000001
}
]
},
{
"resolution_limits": [5.16,4.47],
"number_observations_unique": 609,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.059000000000000004
},
{
"type": "R(meas)",
"value": 0.061
},
{
"type": "CC(1/2)",
"value": 0.9990000000000001
}
]
},
{
"resolution_limits": [6.32,5.16],
"number_observations_unique": 518,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.057999999999999996
},
{
"type": "R(meas)",
"value": 0.06
},
{
"type": "CC(1/2)",
"value": 0.9990000000000001
}
]
},
{
"resolution_limits": [8.94,6.32],
"number_observations_unique": 406,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.05
},
{
"type": "R(meas)",
"value": 0.051
},
{
"type": "CC(1/2)",
"value": 0.9990000000000001
}
]
},
{
"resolution_limits": [30,8.94],
"number_observations_unique": 232,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.052000000000000005
},
{
"type": "R(meas)",
"value": 0.054000000000000006
},
{
"type": "CC(1/2)",
"value": 0.9990000000000001
}
]
}
]
}
|