{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "3290e374aa2aa746655157c9f275d776",
"space_group_name": "P 1 21 1",
"unit_cell": {
"a": 40.97,
"b": 142.36,
"c": 100.59,
"alpha": 90.00,
"beta": 94.64,
"gamma": 90.00
},
"wavelengths": [1.10000],
"anisotropic_diffraction": false,
"overall_refln_statistics": {
"resolution_limits": [29.0760,1.900],
"number_observations": 271414,
"number_observations_unique": 89161,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.049
},
{
"type": "R(meas)",
"value": 0.059
},
{
"type": "I/SigI",
"value": 15.690
},
{
"type": "Completeness",
"value": 98.900
}
]
},
"refln_shells": [
{
"resolution_limits": [1.950,1.900],
"number_observations": 19696,
"number_observations_unique": 6668,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.536
},
{
"type": "R(meas)",
"value": 0.650
},
{
"type": "I/SigI",
"value": 2.330
},
{
"type": "Completeness",
"value": 99.300
}
]
},
{
"resolution_limits": [2.000,1.950],
"number_observations": 19961,
"number_observations_unique": 6371,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.435
},
{
"type": "R(meas)",
"value": 0.523
},
{
"type": "I/SigI",
"value": 2.890
},
{
"type": "Completeness",
"value": 99.300
}
]
},
{
"resolution_limits": [2.060,2.000],
"number_observations": 19488,
"number_observations_unique": 6292,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.334
},
{
"type": "R(meas)",
"value": 0.402
},
{
"type": "I/SigI",
"value": 3.750
},
{
"type": "Completeness",
"value": 99.200
}
]
},
{
"resolution_limits": [2.120,2.060],
"number_observations": 18258,
"number_observations_unique": 6024,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.254
},
{
"type": "R(meas)",
"value": 0.308
},
{
"type": "I/SigI",
"value": 4.800
},
{
"type": "Completeness",
"value": 98.800
}
]
},
{
"resolution_limits": [2.190,2.120],
"number_observations": 17745,
"number_observations_unique": 5868,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.204
},
{
"type": "R(meas)",
"value": 0.247
},
{
"type": "I/SigI",
"value": 6.080
},
{
"type": "Completeness",
"value": 98.800
}
]
},
{
"resolution_limits": [2.270,2.190],
"number_observations": 17573,
"number_observations_unique": 5760,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.154
},
{
"type": "R(meas)",
"value": 0.186
},
{
"type": "I/SigI",
"value": 7.710
},
{
"type": "Completeness",
"value": 99.700
}
]
},
{
"resolution_limits": [2.360,2.270],
"number_observations": 16587,
"number_observations_unique": 5468,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.134
},
{
"type": "R(meas)",
"value": 0.162
},
{
"type": "I/SigI",
"value": 8.850
},
{
"type": "Completeness",
"value": 99.400
}
]
},
{
"resolution_limits": [2.450,2.360],
"number_observations": 16762,
"number_observations_unique": 5336,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.116
},
{
"type": "R(meas)",
"value": 0.140
},
{
"type": "I/SigI",
"value": 10.150
},
{
"type": "Completeness",
"value": 99.200
}
]
},
{
"resolution_limits": [2.560,2.450],
"number_observations": 15592,
"number_observations_unique": 5077,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.095
},
{
"type": "R(meas)",
"value": 0.115
},
{
"type": "I/SigI",
"value": 11.700
},
{
"type": "Completeness",
"value": 98.900
}
]
},
{
"resolution_limits": [2.690,2.560],
"number_observations": 14425,
"number_observations_unique": 4802,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.083
},
{
"type": "R(meas)",
"value": 0.101
},
{
"type": "I/SigI",
"value": 13.420
},
{
"type": "Completeness",
"value": 98.600
}
]
},
{
"resolution_limits": [2.830,2.690],
"number_observations": 14170,
"number_observations_unique": 4601,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.064
},
{
"type": "R(meas)",
"value": 0.078
},
{
"type": "I/SigI",
"value": 16.920
},
{
"type": "Completeness",
"value": 99.300
}
]
},
{
"resolution_limits": [3.000,2.830],
"number_observations": 13340,
"number_observations_unique": 4393,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.050
},
{
"type": "R(meas)",
"value": 0.060
},
{
"type": "I/SigI",
"value": 21.240
},
{
"type": "Completeness",
"value": 99.200
}
]
},
{
"resolution_limits": [3.210,3.000],
"number_observations": 12856,
"number_observations_unique": 4117,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.039
},
{
"type": "R(meas)",
"value": 0.048
},
{
"type": "I/SigI",
"value": 26.440
},
{
"type": "Completeness",
"value": 99.000
}
]
},
{
"resolution_limits": [3.470,3.210],
"number_observations": 11246,
"number_observations_unique": 3786,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.032
},
{
"type": "R(meas)",
"value": 0.039
},
{
"type": "I/SigI",
"value": 30.880
},
{
"type": "Completeness",
"value": 98.000
}
]
},
{
"resolution_limits": [3.800,3.470],
"number_observations": 10489,
"number_observations_unique": 3476,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.027
},
{
"type": "R(meas)",
"value": 0.033
},
{
"type": "I/SigI",
"value": 36.820
},
{
"type": "Completeness",
"value": 98.100
}
]
},
{
"resolution_limits": [4.250,3.800],
"number_observations": 9260,
"number_observations_unique": 3152,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.023
},
{
"type": "R(meas)",
"value": 0.028
},
{
"type": "I/SigI",
"value": 41.130
},
{
"type": "Completeness",
"value": 98.000
}
]
},
{
"resolution_limits": [4.910,4.250],
"number_observations": 8493,
"number_observations_unique": 2776,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.020
},
{
"type": "R(meas)",
"value": 0.024
},
{
"type": "I/SigI",
"value": 44.790
},
{
"type": "Completeness",
"value": 97.900
}
]
},
{
"resolution_limits": [6.010,4.910],
"number_observations": 7004,
"number_observations_unique": 2367,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.022
},
{
"type": "R(meas)",
"value": 0.026
},
{
"type": "I/SigI",
"value": 41.470
},
{
"type": "Completeness",
"value": 97.600
}
]
},
{
"resolution_limits": [8.500,6.010],
"number_observations": 5510,
"number_observations_unique": 1833,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.020
},
{
"type": "R(meas)",
"value": 0.024
},
{
"type": "I/SigI",
"value": 42.580
},
{
"type": "Completeness",
"value": 98.100
}
]
},
{
"resolution_limits": [29.0760,8.500],
"number_observations": 2959,
"number_observations_unique": 994,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.016
},
{
"type": "R(meas)",
"value": 0.019
},
{
"type": "I/SigI",
"value": 51.550
},
{
"type": "Completeness",
"value": 95.300
}
]
}
]
}
|