Raw JSON data
{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "22cdc01ce66f4399a6a7ede9699879a7",
"space_group_name": "C 2 2 21",
"unit_cell": {
"a": 42.97,
"b": 64.62,
"c": 145.24,
"alpha": 90.0,
"beta": 90.0,
"gamma": 90.0
},
"wavelengths": [1.00000],
"anisotropic_diffraction": false,
"overall_refln_statistics": {
"resolution_limits": [34.743,1.400],
"number_observations": 277458,
"number_observations_unique": 39985,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.036
},
{
"type": "R(meas)",
"value": 0.039
},
{
"type": "I/SigI",
"value": 28.580
},
{
"type": "Completeness",
"value": 99.200
},
{
"type": "Redundancy",
"value": 6.94
}
]
},
"refln_shells": [
{
"resolution_limits": [1.440,1.400],
"number_observations": 15533,
"number_observations_unique": 2892,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.350
},
{
"type": "R(meas)",
"value": 0.388
},
{
"type": "I/SigI",
"value": 4.640
},
{
"type": "Completeness",
"value": 97.200
},
{
"type": "Redundancy",
"value": 5.37
}
]
},
{
"resolution_limits": [1.480,1.440],
"number_observations": 19978,
"number_observations_unique": 2841,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.257
},
{
"type": "R(meas)",
"value": 0.277
},
{
"type": "I/SigI",
"value": 7.230
},
{
"type": "Completeness",
"value": 100.000
}
]
},
{
"resolution_limits": [1.520,1.480],
"number_observations": 20087,
"number_observations_unique": 2774,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.201
},
{
"type": "R(meas)",
"value": 0.217
},
{
"type": "I/SigI",
"value": 9.190
},
{
"type": "Completeness",
"value": 100.000
}
]
},
{
"resolution_limits": [1.570,1.520],
"number_observations": 19691,
"number_observations_unique": 2725,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.161
},
{
"type": "R(meas)",
"value": 0.173
},
{
"type": "I/SigI",
"value": 11.280
},
{
"type": "Completeness",
"value": 100.000
}
]
},
{
"resolution_limits": [1.620,1.570],
"number_observations": 19136,
"number_observations_unique": 2644,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.138
},
{
"type": "R(meas)",
"value": 0.149
},
{
"type": "I/SigI",
"value": 13.220
},
{
"type": "Completeness",
"value": 100.000
}
]
},
{
"resolution_limits": [1.670,1.620],
"number_observations": 18378,
"number_observations_unique": 2550,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.111
},
{
"type": "R(meas)",
"value": 0.120
},
{
"type": "I/SigI",
"value": 15.960
},
{
"type": "Completeness",
"value": 100.000
}
]
},
{
"resolution_limits": [1.740,1.670],
"number_observations": 17527,
"number_observations_unique": 2425,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.092
},
{
"type": "R(meas)",
"value": 0.100
},
{
"type": "I/SigI",
"value": 19.140
},
{
"type": "Completeness",
"value": 99.900
}
]
},
{
"resolution_limits": [1.810,1.740],
"number_observations": 17209,
"number_observations_unique": 2400,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.078
},
{
"type": "R(meas)",
"value": 0.084
},
{
"type": "I/SigI",
"value": 22.480
},
{
"type": "Completeness",
"value": 99.900
}
]
},
{
"resolution_limits": [1.890,1.810],
"number_observations": 16102,
"number_observations_unique": 2245,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.063
},
{
"type": "R(meas)",
"value": 0.068
},
{
"type": "I/SigI",
"value": 27.140
},
{
"type": "Completeness",
"value": 100.000
}
]
},
{
"resolution_limits": [1.980,1.890],
"number_observations": 15494,
"number_observations_unique": 2190,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.050
},
{
"type": "R(meas)",
"value": 0.054
},
{
"type": "I/SigI",
"value": 33.390
},
{
"type": "Completeness",
"value": 100.000
}
]
},
{
"resolution_limits": [2.090,1.980],
"number_observations": 14509,
"number_observations_unique": 2069,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.043
},
{
"type": "R(meas)",
"value": 0.047
},
{
"type": "I/SigI",
"value": 38.760
},
{
"type": "Completeness",
"value": 99.800
}
]
},
{
"resolution_limits": [2.210,2.090],
"number_observations": 13790,
"number_observations_unique": 1972,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.038
},
{
"type": "R(meas)",
"value": 0.041
},
{
"type": "I/SigI",
"value": 44.290
},
{
"type": "Completeness",
"value": 99.900
}
]
},
{
"resolution_limits": [2.370,2.210],
"number_observations": 13052,
"number_observations_unique": 1860,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.034
},
{
"type": "R(meas)",
"value": 0.037
},
{
"type": "I/SigI",
"value": 49.070
},
{
"type": "Completeness",
"value": 99.800
}
]
},
{
"resolution_limits": [2.560,2.370],
"number_observations": 12239,
"number_observations_unique": 1748,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.031
},
{
"type": "R(meas)",
"value": 0.034
},
{
"type": "I/SigI",
"value": 52.430
},
{
"type": "Completeness",
"value": 99.900
}
]
},
{
"resolution_limits": [2.800,2.560],
"number_observations": 11319,
"number_observations_unique": 1600,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.029
},
{
"type": "R(meas)",
"value": 0.032
},
{
"type": "I/SigI",
"value": 56.380
},
{
"type": "Completeness",
"value": 99.900
}
]
},
{
"resolution_limits": [3.130,2.800],
"number_observations": 10228,
"number_observations_unique": 1445,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.027
},
{
"type": "R(meas)",
"value": 0.030
},
{
"type": "I/SigI",
"value": 58.090
},
{
"type": "Completeness",
"value": 99.900
}
]
},
{
"resolution_limits": [3.620,3.130],
"number_observations": 9112,
"number_observations_unique": 1312,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.025
},
{
"type": "R(meas)",
"value": 0.027
},
{
"type": "I/SigI",
"value": 61.560
},
{
"type": "Completeness",
"value": 99.600
}
]
},
{
"resolution_limits": [4.430,3.620],
"number_observations": 7049,
"number_observations_unique": 1069,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.020
},
{
"type": "R(meas)",
"value": 0.022
},
{
"type": "I/SigI",
"value": 62.390
},
{
"type": "Completeness",
"value": 97.400
}
]
},
{
"resolution_limits": [6.260,4.430],
"number_observations": 5130,
"number_observations_unique": 837,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.021
},
{
"type": "R(meas)",
"value": 0.023
},
{
"type": "I/SigI",
"value": 59.550
},
{
"type": "Completeness",
"value": 95.200
}
]
},
{
"resolution_limits": [34.743,6.260],
"number_observations": 1895,
"number_observations_unique": 387,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.021
},
{
"type": "R(meas)",
"value": 0.024
},
{
"type": "I/SigI",
"value": 52.830
},
{
"type": "Completeness",
"value": 74.900
}
]
}
]
}