{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "6faf4f2ff3545d19c6dac771c8980af4",
"space_group_name": "P 21 21 2",
"unit_cell": {
"a": 59.31,
"b": 111.76,
"c": 127.99,
"alpha": 90.0,
"beta": 90.0,
"gamma": 90.0
},
"wavelengths": [0.98000],
"anisotropic_diffraction": false,
"overall_refln_statistics": {
"resolution_limits": [20,3.500],
"number_observations": 80315,
"number_observations_unique": 11158,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.222
},
{
"type": "R(meas)",
"value": 0.239
},
{
"type": "I/SigI",
"value": 8.940
},
{
"type": "Completeness",
"value": 99.200
},
{
"type": "Redundancy",
"value": 7.2
}
]
},
"refln_shells": [
{
"resolution_limits": [3.590,3.500],
"number_observations": 5774,
"number_observations_unique": 797,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.309
},
{
"type": "R(meas)",
"value": 1.410
},
{
"type": "I/SigI",
"value": 1.860
},
{
"type": "Completeness",
"value": 99.400
}
]
},
{
"resolution_limits": [3.690,3.590],
"number_observations": 5882,
"number_observations_unique": 791,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.104
},
{
"type": "R(meas)",
"value": 1.187
},
{
"type": "I/SigI",
"value": 2.330
},
{
"type": "Completeness",
"value": 99.900
}
]
},
{
"resolution_limits": [3.800,3.690],
"number_observations": 5681,
"number_observations_unique": 770,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.930
},
{
"type": "R(meas)",
"value": 1.000
},
{
"type": "I/SigI",
"value": 2.670
},
{
"type": "Completeness",
"value": 100.000
}
]
},
{
"resolution_limits": [3.910,3.800],
"number_observations": 5647,
"number_observations_unique": 761,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.756
},
{
"type": "R(meas)",
"value": 0.812
},
{
"type": "I/SigI",
"value": 3.350
},
{
"type": "Completeness",
"value": 100.000
}
]
},
{
"resolution_limits": [4.040,3.910],
"number_observations": 5316,
"number_observations_unique": 724,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.606
},
{
"type": "R(meas)",
"value": 0.652
},
{
"type": "I/SigI",
"value": 4.090
},
{
"type": "Completeness",
"value": 100.000
}
]
},
{
"resolution_limits": [4.190,4.040],
"number_observations": 5217,
"number_observations_unique": 704,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.434
},
{
"type": "R(meas)",
"value": 0.467
},
{
"type": "I/SigI",
"value": 5.370
},
{
"type": "Completeness",
"value": 99.900
}
]
},
{
"resolution_limits": [4.340,4.190],
"number_observations": 4935,
"number_observations_unique": 671,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.383
},
{
"type": "R(meas)",
"value": 0.412
},
{
"type": "I/SigI",
"value": 6.040
},
{
"type": "Completeness",
"value": 100.000
}
]
},
{
"resolution_limits": [4.520,4.340],
"number_observations": 4996,
"number_observations_unique": 684,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.308
},
{
"type": "R(meas)",
"value": 0.332
},
{
"type": "I/SigI",
"value": 7.320
},
{
"type": "Completeness",
"value": 100.000
}
]
},
{
"resolution_limits": [4.720,4.520],
"number_observations": 4540,
"number_observations_unique": 622,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.248
},
{
"type": "R(meas)",
"value": 0.267
},
{
"type": "I/SigI",
"value": 8.480
},
{
"type": "Completeness",
"value": 100.000
}
]
},
{
"resolution_limits": [4.950,4.720],
"number_observations": 4428,
"number_observations_unique": 611,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.204
},
{
"type": "R(meas)",
"value": 0.219
},
{
"type": "I/SigI",
"value": 9.660
},
{
"type": "Completeness",
"value": 100.000
}
]
},
{
"resolution_limits": [5.220,4.950],
"number_observations": 4116,
"number_observations_unique": 564,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.226
},
{
"type": "R(meas)",
"value": 0.244
},
{
"type": "I/SigI",
"value": 9.500
},
{
"type": "Completeness",
"value": 100.000
}
]
},
{
"resolution_limits": [5.540,5.220],
"number_observations": 4021,
"number_observations_unique": 556,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.223
},
{
"type": "R(meas)",
"value": 0.240
},
{
"type": "I/SigI",
"value": 9.670
},
{
"type": "Completeness",
"value": 100.000
}
]
},
{
"resolution_limits": [5.920,5.540],
"number_observations": 3831,
"number_observations_unique": 534,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.204
},
{
"type": "R(meas)",
"value": 0.220
},
{
"type": "I/SigI",
"value": 9.870
},
{
"type": "Completeness",
"value": 100.000
}
]
},
{
"resolution_limits": [6.390,5.920],
"number_observations": 3424,
"number_observations_unique": 481,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.187
},
{
"type": "R(meas)",
"value": 0.201
},
{
"type": "I/SigI",
"value": 10.860
},
{
"type": "Completeness",
"value": 100.000
}
]
},
{
"resolution_limits": [7.000,6.390],
"number_observations": 3210,
"number_observations_unique": 454,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.151
},
{
"type": "R(meas)",
"value": 0.163
},
{
"type": "I/SigI",
"value": 13.100
},
{
"type": "Completeness",
"value": 100.000
}
]
},
{
"resolution_limits": [7.830,7.000],
"number_observations": 2859,
"number_observations_unique": 413,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.092
},
{
"type": "R(meas)",
"value": 0.099
},
{
"type": "I/SigI",
"value": 18.270
},
{
"type": "Completeness",
"value": 100.000
}
]
},
{
"resolution_limits": [9.040,7.830],
"number_observations": 2465,
"number_observations_unique": 372,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.064
},
{
"type": "R(meas)",
"value": 0.070
},
{
"type": "I/SigI",
"value": 25.630
},
{
"type": "Completeness",
"value": 100.000
}
]
},
{
"resolution_limits": [11.070,9.040],
"number_observations": 1994,
"number_observations_unique": 314,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.047
},
{
"type": "R(meas)",
"value": 0.051
},
{
"type": "I/SigI",
"value": 30.910
},
{
"type": "Completeness",
"value": 99.700
}
]
},
{
"resolution_limits": [15.660,11.070],
"number_observations": 1563,
"number_observations_unique": 261,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.043
},
{
"type": "R(meas)",
"value": 0.047
},
{
"type": "I/SigI",
"value": 32.900
},
{
"type": "Completeness",
"value": 98.500
}
]
},
{
"resolution_limits": [20,15.660],
"number_observations": 416,
"number_observations_unique": 74,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.039
},
{
"type": "R(meas)",
"value": 0.043
},
{
"type": "I/SigI",
"value": 31.270
},
{
"type": "Completeness",
"value": 47.400
}
]
}
]
}
|