{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "0f99de0b99e5363e5c55f9d26dcf28f4",
"space_group_name": "P 21 21 21",
"unit_cell": {
"a": 49.945,
"b": 53.653,
"c": 80.638,
"alpha": 90.0,
"beta": 90.0,
"gamma": 90.0
},
"wavelengths": [0.97820],
"anisotropic_diffraction": false,
"overall_refln_statistics": {
"resolution_limits": [44.67,1.900],
"number_observations": 62671,
"number_observations_unique": 17632,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.178
},
{
"type": "R(meas)",
"value": 0.209
},
{
"type": "I/SigI",
"value": 6.760
},
{
"type": "Completeness",
"value": 99.500
},
{
"type": "Redundancy",
"value": 3.55
},
{
"type": "CC(1/2)",
"value": 0.986
}
]
},
"refln_shells": [
{
"resolution_limits": [1.950,1.900],
"number_observations": 3800,
"number_observations_unique": 1246,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.870
},
{
"type": "R(meas)",
"value": 1.043
},
{
"type": "I/SigI",
"value": 1.300
},
{
"type": "Completeness",
"value": 97.300
},
{
"type": "CC(1/2)",
"value": 0.501
}
]
},
{
"resolution_limits": [2.000,1.950],
"number_observations": 4433,
"number_observations_unique": 1251,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.818
},
{
"type": "R(meas)",
"value": 0.963
},
{
"type": "I/SigI",
"value": 1.540
},
{
"type": "Completeness",
"value": 99.700
},
{
"type": "CC(1/2)",
"value": 0.592
}
]
},
{
"resolution_limits": [2.060,2.000],
"number_observations": 4443,
"number_observations_unique": 1227,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.623
},
{
"type": "R(meas)",
"value": 0.732
},
{
"type": "I/SigI",
"value": 2.070
},
{
"type": "Completeness",
"value": 99.600
},
{
"type": "CC(1/2)",
"value": 0.723
}
]
},
{
"resolution_limits": [2.120,2.060],
"number_observations": 4166,
"number_observations_unique": 1157,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.532
},
{
"type": "R(meas)",
"value": 0.625
},
{
"type": "I/SigI",
"value": 2.370
},
{
"type": "Completeness",
"value": 99.700
},
{
"type": "CC(1/2)",
"value": 0.780
}
]
},
{
"resolution_limits": [2.190,2.120],
"number_observations": 4201,
"number_observations_unique": 1156,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.461
},
{
"type": "R(meas)",
"value": 0.541
},
{
"type": "I/SigI",
"value": 2.870
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "CC(1/2)",
"value": 0.815
}
]
},
{
"resolution_limits": [2.270,2.190],
"number_observations": 4056,
"number_observations_unique": 1120,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.440
},
{
"type": "R(meas)",
"value": 0.516
},
{
"type": "I/SigI",
"value": 3.140
},
{
"type": "Completeness",
"value": 99.000
},
{
"type": "CC(1/2)",
"value": 0.859
}
]
},
{
"resolution_limits": [2.360,2.270],
"number_observations": 3915,
"number_observations_unique": 1071,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.350
},
{
"type": "R(meas)",
"value": 0.410
},
{
"type": "I/SigI",
"value": 3.670
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "CC(1/2)",
"value": 0.893
}
]
},
{
"resolution_limits": [2.450,2.360],
"number_observations": 3714,
"number_observations_unique": 1025,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.283
},
{
"type": "R(meas)",
"value": 0.332
},
{
"type": "I/SigI",
"value": 4.350
},
{
"type": "Completeness",
"value": 99.700
},
{
"type": "CC(1/2)",
"value": 0.920
}
]
},
{
"resolution_limits": [2.560,2.450],
"number_observations": 3708,
"number_observations_unique": 1009,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.251
},
{
"type": "R(meas)",
"value": 0.294
},
{
"type": "I/SigI",
"value": 5.060
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "CC(1/2)",
"value": 0.946
}
]
},
{
"resolution_limits": [2.690,2.560],
"number_observations": 3448,
"number_observations_unique": 948,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.220
},
{
"type": "R(meas)",
"value": 0.259
},
{
"type": "I/SigI",
"value": 5.850
},
{
"type": "Completeness",
"value": 99.700
},
{
"type": "CC(1/2)",
"value": 0.948
}
]
},
{
"resolution_limits": [2.830,2.690],
"number_observations": 3331,
"number_observations_unique": 912,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.194
},
{
"type": "R(meas)",
"value": 0.228
},
{
"type": "I/SigI",
"value": 6.620
},
{
"type": "Completeness",
"value": 99.600
},
{
"type": "CC(1/2)",
"value": 0.962
}
]
},
{
"resolution_limits": [3.000,2.830],
"number_observations": 3099,
"number_observations_unique": 857,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.143
},
{
"type": "R(meas)",
"value": 0.168
},
{
"type": "I/SigI",
"value": 8.520
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "CC(1/2)",
"value": 0.977
}
]
},
{
"resolution_limits": [3.210,3.000],
"number_observations": 2990,
"number_observations_unique": 823,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.119
},
{
"type": "R(meas)",
"value": 0.139
},
{
"type": "I/SigI",
"value": 10.280
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "CC(1/2)",
"value": 0.986
}
]
},
{
"resolution_limits": [3.470,3.210],
"number_observations": 2757,
"number_observations_unique": 764,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.086
},
{
"type": "R(meas)",
"value": 0.101
},
{
"type": "I/SigI",
"value": 13.480
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "CC(1/2)",
"value": 0.991
}
]
},
{
"resolution_limits": [3.800,3.470],
"number_observations": 2524,
"number_observations_unique": 705,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.079
},
{
"type": "R(meas)",
"value": 0.094
},
{
"type": "I/SigI",
"value": 14.700
},
{
"type": "Completeness",
"value": 99.400
},
{
"type": "CC(1/2)",
"value": 0.992
}
]
},
{
"resolution_limits": [4.250,3.800],
"number_observations": 2270,
"number_observations_unique": 646,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.063
},
{
"type": "R(meas)",
"value": 0.074
},
{
"type": "I/SigI",
"value": 16.820
},
{
"type": "Completeness",
"value": 99.500
},
{
"type": "CC(1/2)",
"value": 0.993
}
]
},
{
"resolution_limits": [4.910,4.250],
"number_observations": 2051,
"number_observations_unique": 582,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.055
},
{
"type": "R(meas)",
"value": 0.065
},
{
"type": "I/SigI",
"value": 19.270
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "CC(1/2)",
"value": 0.996
}
]
},
{
"resolution_limits": [6.010,4.910],
"number_observations": 1702,
"number_observations_unique": 494,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.067
},
{
"type": "R(meas)",
"value": 0.079
},
{
"type": "I/SigI",
"value": 15.240
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "CC(1/2)",
"value": 0.995
}
]
},
{
"resolution_limits": [8.500,6.010],
"number_observations": 1345,
"number_observations_unique": 401,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.057
},
{
"type": "R(meas)",
"value": 0.068
},
{
"type": "I/SigI",
"value": 16.580
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "CC(1/2)",
"value": 0.996
}
]
},
{
"resolution_limits": [44.67,8.500],
"number_observations": 718,
"number_observations_unique": 238,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.032
},
{
"type": "R(meas)",
"value": 0.038
},
{
"type": "I/SigI",
"value": 24.140
},
{
"type": "Completeness",
"value": 96.000
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
}
]
}
|