{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "2c09611571d925268c97fb5edb3f7238",
"space_group_name": "P 1 21 1",
"unit_cell": {
"a": 63.867,
"b": 59.856,
"c": 73.940,
"alpha": 90.00,
"beta": 93.86,
"gamma": 90.00
},
"wavelengths": [0.96000],
"anisotropic_diffraction": false,
"overall_refln_statistics": {
"resolution_limits": [73.772,1.8],
"number_observations_unique": 49141,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.119
},
{
"type": "I/SigI",
"value": 13.200
},
{
"type": "Completeness",
"value": 94.800
},
{
"type": "Redundancy",
"value": 7.000
}
]
},
"refln_shells": [
{
"resolution_limits": [1.900,1.800],
"number_observations": 27575,
"number_observations_unique": 5452,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.797
},
{
"type": "R(meas)",
"value": 0.892
},
{
"type": "R(pim)",
"value": 0.393
},
{
"type": "I/SigI",
"value": 0.900
},
{
"type": "Completeness",
"value": 72.400
},
{
"type": "Redundancy",
"value": 5.100
}
]
},
{
"resolution_limits": [2.010,1.900],
"number_observations": 39406,
"number_observations_unique": 6525,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.527
},
{
"type": "R(meas)",
"value": 0.578
},
{
"type": "R(pim)",
"value": 0.233
},
{
"type": "I/SigI",
"value": 1.300
},
{
"type": "Completeness",
"value": 92.100
},
{
"type": "Redundancy",
"value": 6.000
}
]
},
{
"resolution_limits": [2.150,2.010],
"number_observations": 50027,
"number_observations_unique": 6699,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.335
},
{
"type": "R(meas)",
"value": 0.360
},
{
"type": "R(pim)",
"value": 0.131
},
{
"type": "I/SigI",
"value": 2.100
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 7.500
}
]
},
{
"resolution_limits": [2.320,2.150],
"number_observations": 46648,
"number_observations_unique": 6235,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.216
},
{
"type": "R(meas)",
"value": 0.232
},
{
"type": "R(pim)",
"value": 0.085
},
{
"type": "I/SigI",
"value": 3.300
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 7.500
}
]
},
{
"resolution_limits": [2.550,2.320],
"number_observations": 43121,
"number_observations_unique": 5756,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.161
},
{
"type": "R(meas)",
"value": 0.173
},
{
"type": "R(pim)",
"value": 0.063
},
{
"type": "I/SigI",
"value": 4.500
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 7.500
}
]
},
{
"resolution_limits": [2.850,2.550],
"number_observations": 38940,
"number_observations_unique": 5198,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.115
},
{
"type": "R(meas)",
"value": 0.124
},
{
"type": "R(pim)",
"value": 0.045
},
{
"type": "I/SigI",
"value": 6.300
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 7.500
}
]
},
{
"resolution_limits": [3.290,2.850],
"number_observations": 34573,
"number_observations_unique": 4618,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.085
},
{
"type": "R(meas)",
"value": 0.091
},
{
"type": "R(pim)",
"value": 0.033
},
{
"type": "I/SigI",
"value": 8.400
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 7.500
}
]
},
{
"resolution_limits": [4.020,3.290],
"number_observations": 29074,
"number_observations_unique": 3902,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.066
},
{
"type": "R(meas)",
"value": 0.071
},
{
"type": "R(pim)",
"value": 0.026
},
{
"type": "I/SigI",
"value": 9.900
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 7.500
}
]
},
{
"resolution_limits": [5.690,4.020],
"number_observations": 22158,
"number_observations_unique": 3039,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.053
},
{
"type": "R(meas)",
"value": 0.057
},
{
"type": "R(pim)",
"value": 0.021
},
{
"type": "I/SigI",
"value": 11.700
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 7.300
}
]
},
{
"resolution_limits": [46.481,5.690],
"number_observations": 12545,
"number_observations_unique": 1717,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.039
},
{
"type": "R(meas)",
"value": 0.042
},
{
"type": "R(pim)",
"value": 0.015
},
{
"type": "I/SigI",
"value": 12.800
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 7.300
}
]
}
]
}
|