{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "8b016b254d1b4dcf1510a8f12cb08735",
"space_group_name": "P 41 21 2",
"unit_cell": {
"a": 95.39,
"b": 95.39,
"c": 116.32,
"alpha": 90.0,
"beta": 90.0,
"gamma": 90.0
},
"wavelengths": [1.00000],
"anisotropic_diffraction": false,
"overall_refln_statistics": {
"resolution_limits": [36.88,1.730],
"number_observations": 399215,
"number_observations_unique": 56045,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.059
},
{
"type": "R(meas)",
"value": 0.064
},
{
"type": "I/SigI",
"value": 18.870
},
{
"type": "Completeness",
"value": 99.700
},
{
"type": "Redundancy",
"value": 7.12
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
"refln_shells": [
{
"resolution_limits": [1.780,1.730],
"number_observations": 26927,
"number_observations_unique": 3942,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.300
},
{
"type": "R(meas)",
"value": 0.324
},
{
"type": "I/SigI",
"value": 6.050
},
{
"type": "Completeness",
"value": 97.500
},
{
"type": "CC(1/2)",
"value": 0.957
}
]
},
{
"resolution_limits": [1.830,1.780],
"number_observations": 29025,
"number_observations_unique": 3994,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.246
},
{
"type": "R(meas)",
"value": 0.266
},
{
"type": "I/SigI",
"value": 7.580
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "CC(1/2)",
"value": 0.973
}
]
},
{
"resolution_limits": [1.880,1.830],
"number_observations": 28325,
"number_observations_unique": 3899,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.201
},
{
"type": "R(meas)",
"value": 0.217
},
{
"type": "I/SigI",
"value": 9.100
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "CC(1/2)",
"value": 0.982
}
]
},
{
"resolution_limits": [1.940,1.880],
"number_observations": 27517,
"number_observations_unique": 3780,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.163
},
{
"type": "R(meas)",
"value": 0.175
},
{
"type": "I/SigI",
"value": 10.970
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "CC(1/2)",
"value": 0.988
}
]
},
{
"resolution_limits": [2.000,1.940],
"number_observations": 26452,
"number_observations_unique": 3638,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.134
},
{
"type": "R(meas)",
"value": 0.145
},
{
"type": "I/SigI",
"value": 13.010
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "CC(1/2)",
"value": 0.991
}
]
},
{
"resolution_limits": [2.070,2.000],
"number_observations": 25961,
"number_observations_unique": 3576,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.115
},
{
"type": "R(meas)",
"value": 0.124
},
{
"type": "I/SigI",
"value": 15.040
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "CC(1/2)",
"value": 0.993
}
]
},
{
"resolution_limits": [2.150,2.070],
"number_observations": 24794,
"number_observations_unique": 3423,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.101
},
{
"type": "R(meas)",
"value": 0.109
},
{
"type": "I/SigI",
"value": 16.750
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "CC(1/2)",
"value": 0.994
}
]
},
{
"resolution_limits": [2.240,2.150],
"number_observations": 23738,
"number_observations_unique": 3288,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.091
},
{
"type": "R(meas)",
"value": 0.098
},
{
"type": "I/SigI",
"value": 18.490
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "CC(1/2)",
"value": 0.995
}
]
},
{
"resolution_limits": [2.340,2.240],
"number_observations": 23017,
"number_observations_unique": 3195,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.081
},
{
"type": "R(meas)",
"value": 0.088
},
{
"type": "I/SigI",
"value": 20.480
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "CC(1/2)",
"value": 0.995
}
]
},
{
"resolution_limits": [2.450,2.340],
"number_observations": 21834,
"number_observations_unique": 3035,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.076
},
{
"type": "R(meas)",
"value": 0.082
},
{
"type": "I/SigI",
"value": 21.690
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "CC(1/2)",
"value": 0.996
}
]
},
{
"resolution_limits": [2.590,2.450],
"number_observations": 20915,
"number_observations_unique": 2910,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.071
},
{
"type": "R(meas)",
"value": 0.076
},
{
"type": "I/SigI",
"value": 23.170
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
},
{
"resolution_limits": [2.740,2.590],
"number_observations": 19611,
"number_observations_unique": 2749,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.064
},
{
"type": "R(meas)",
"value": 0.069
},
{
"type": "I/SigI",
"value": 25.030
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
},
{
"resolution_limits": [2.930,2.740],
"number_observations": 18310,
"number_observations_unique": 2583,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.058
},
{
"type": "R(meas)",
"value": 0.063
},
{
"type": "I/SigI",
"value": 26.460
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
},
{
"resolution_limits": [3.170,2.930],
"number_observations": 17127,
"number_observations_unique": 2420,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.052
},
{
"type": "R(meas)",
"value": 0.057
},
{
"type": "I/SigI",
"value": 28.380
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [3.470,3.170],
"number_observations": 15746,
"number_observations_unique": 2252,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.048
},
{
"type": "R(meas)",
"value": 0.052
},
{
"type": "I/SigI",
"value": 30.300
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [3.880,3.470],
"number_observations": 14224,
"number_observations_unique": 2045,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.045
},
{
"type": "R(meas)",
"value": 0.049
},
{
"type": "I/SigI",
"value": 31.590
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [4.480,3.880],
"number_observations": 12507,
"number_observations_unique": 1817,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.041
},
{
"type": "R(meas)",
"value": 0.044
},
{
"type": "I/SigI",
"value": 32.520
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [5.480,4.480],
"number_observations": 10677,
"number_observations_unique": 1554,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.036
},
{
"type": "R(meas)",
"value": 0.039
},
{
"type": "I/SigI",
"value": 32.410
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [7.760,5.480],
"number_observations": 8402,
"number_observations_unique": 1244,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.033
},
{
"type": "R(meas)",
"value": 0.035
},
{
"type": "I/SigI",
"value": 31.860
},
{
"type": "Completeness",
"value": 99.500
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [36.88,7.760],
"number_observations": 4106,
"number_observations_unique": 701,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.025
},
{
"type": "R(meas)",
"value": 0.027
},
{
"type": "I/SigI",
"value": 29.850
},
{
"type": "Completeness",
"value": 92.500
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
}
]
}
|