{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "8a25f5994fe6bf795e28816574aca335",
"space_group_name": "P 21 21 21",
"unit_cell": {
"a": 54.01,
"b": 66.70,
"c": 71.43,
"alpha": 90.0,
"beta": 90.0,
"gamma": 90.0
},
"wavelengths": [1.03320],
"anisotropic_diffraction": false,
"overall_refln_statistics": {
"resolution_limits": [48.750,1.900],
"number_observations": 184406,
"number_observations_unique": 19128,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.068
},
{
"type": "R(meas)",
"value": 0.072
},
{
"type": "I/SigI",
"value": 20.410
},
{
"type": "Completeness",
"value": 91.200
},
{
"type": "Redundancy",
"value": 9.641
},
{
"type": "CC(1/2)",
"value": 1.000
}
]
},
"refln_shells": [
{
"resolution_limits": [2.010,1.900],
"number_observations": 16751,
"number_observations_unique": 1894,
"quality_factors": [
{
"type": "R(merge)",
"value": 2.377
},
{
"type": "R(meas)",
"value": 2.525
},
{
"type": "I/SigI",
"value": 0.860
},
{
"type": "Completeness",
"value": 59.100
},
{
"type": "Redundancy",
"value": 8.844
},
{
"type": "CC(1/2)",
"value": 0.420
}
]
},
{
"resolution_limits": [2.140,2.010],
"number_observations": 25003,
"number_observations_unique": 2668,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.335
},
{
"type": "R(meas)",
"value": 1.412
},
{
"type": "I/SigI",
"value": 1.770
},
{
"type": "Completeness",
"value": 89.400
},
{
"type": "Redundancy",
"value": 9.371
},
{
"type": "CC(1/2)",
"value": 0.686
}
]
},
{
"resolution_limits": [2.280,2.140],
"number_observations": 24642,
"number_observations_unique": 2453,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.696
},
{
"type": "R(meas)",
"value": 0.733
},
{
"type": "I/SigI",
"value": 3.790
},
{
"type": "Completeness",
"value": 97.800
},
{
"type": "Redundancy",
"value": 10.046
},
{
"type": "CC(1/2)",
"value": 0.921
}
]
},
{
"resolution_limits": [2.450,2.280],
"number_observations": 22744,
"number_observations_unique": 2278,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.416
},
{
"type": "R(meas)",
"value": 0.438
},
{
"type": "I/SigI",
"value": 6.120
},
{
"type": "Completeness",
"value": 97.600
},
{
"type": "Redundancy",
"value": 9.984
},
{
"type": "CC(1/2)",
"value": 0.961
}
]
},
{
"resolution_limits": [2.640,2.450],
"number_observations": 19197,
"number_observations_unique": 1923,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.238
},
{
"type": "R(meas)",
"value": 0.251
},
{
"type": "I/SigI",
"value": 10.240
},
{
"type": "Completeness",
"value": 98.700
},
{
"type": "Redundancy",
"value": 9.983
},
{
"type": "CC(1/2)",
"value": 0.988
}
]
},
{
"resolution_limits": [2.860,2.640],
"number_observations": 16235,
"number_observations_unique": 1643,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.157
},
{
"type": "R(meas)",
"value": 0.166
},
{
"type": "I/SigI",
"value": 14.750
},
{
"type": "Completeness",
"value": 98.100
},
{
"type": "Redundancy",
"value": 9.881
},
{
"type": "CC(1/2)",
"value": 0.994
}
]
},
{
"resolution_limits": [3.130,2.860],
"number_observations": 14070,
"number_observations_unique": 1433,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.087
},
{
"type": "R(meas)",
"value": 0.092
},
{
"type": "I/SigI",
"value": 25.880
},
{
"type": "Completeness",
"value": 99.200
},
{
"type": "Redundancy",
"value": 9.819
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [3.450,3.130],
"number_observations": 11546,
"number_observations_unique": 1181,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.051
},
{
"type": "R(meas)",
"value": 0.054
},
{
"type": "I/SigI",
"value": 38.490
},
{
"type": "Completeness",
"value": 98.500
},
{
"type": "Redundancy",
"value": 9.776
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [3.850,3.450],
"number_observations": 9612,
"number_observations_unique": 997,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.035
},
{
"type": "R(meas)",
"value": 0.037
},
{
"type": "I/SigI",
"value": 52.360
},
{
"type": "Completeness",
"value": 99.300
},
{
"type": "Redundancy",
"value": 9.641
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [4.350,3.850],
"number_observations": 7458,
"number_observations_unique": 774,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.029
},
{
"type": "R(meas)",
"value": 0.030
},
{
"type": "I/SigI",
"value": 61.850
},
{
"type": "Completeness",
"value": 99.100
},
{
"type": "Redundancy",
"value": 9.636
},
{
"type": "CC(1/2)",
"value": 1.000
}
]
},
{
"resolution_limits": [5.000,4.350],
"number_observations": 5945,
"number_observations_unique": 626,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.024
},
{
"type": "R(meas)",
"value": 0.025
},
{
"type": "I/SigI",
"value": 70.540
},
{
"type": "Completeness",
"value": 99.200
},
{
"type": "Redundancy",
"value": 9.497
},
{
"type": "CC(1/2)",
"value": 1.000
}
]
},
{
"resolution_limits": [48.750,5.000],
"number_observations": 11203,
"number_observations_unique": 1258,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.022
},
{
"type": "R(meas)",
"value": 0.024
},
{
"type": "I/SigI",
"value": 71.550
},
{
"type": "Completeness",
"value": 99.300
},
{
"type": "Redundancy",
"value": 8.905
},
{
"type": "CC(1/2)",
"value": 1.000
}
]
}
]
}
|