{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "bc662df253661d3bf6630ebbf6a07055",
"space_group_name": "P 1 21 1",
"unit_cell": {
"a": 435.45,
"b": 287.66,
"c": 303.76,
"alpha": 90.00,
"beta": 98.92,
"gamma": 90.00
},
"wavelengths": [1.15873],
"anisotropic_diffraction": false,
"overall_refln_statistics": {
"resolution_limits": [49.993,3.400],
"number_observations": 4845359,
"number_observations_unique": 1009263,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.348
},
{
"type": "R(meas)",
"value": 0.382
},
{
"type": "I/SigI",
"value": 5.320
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 4.8
}
]
},
"refln_shells": [
{
"resolution_limits": [3.500,3.400],
"number_observations": 296164,
"number_observations_unique": 83863,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.413
},
{
"type": "R(meas)",
"value": 1.669
},
{
"type": "I/SigI",
"value": 1.020
},
{
"type": "Completeness",
"value": 100.000
}
]
},
{
"resolution_limits": [3.600,3.500],
"number_observations": 265660,
"number_observations_unique": 74847,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.097
},
{
"type": "R(meas)",
"value": 1.294
},
{
"type": "I/SigI",
"value": 1.300
},
{
"type": "Completeness",
"value": 99.900
}
]
},
{
"resolution_limits": [3.700,3.600],
"number_observations": 233805,
"number_observations_unique": 66918,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.896
},
{
"type": "R(meas)",
"value": 1.061
},
{
"type": "I/SigI",
"value": 1.600
},
{
"type": "Completeness",
"value": 99.900
}
]
},
{
"resolution_limits": [3.800,3.700],
"number_observations": 200804,
"number_observations_unique": 60007,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.739
},
{
"type": "R(meas)",
"value": 0.883
},
{
"type": "I/SigI",
"value": 1.920
},
{
"type": "Completeness",
"value": 99.800
}
]
},
{
"resolution_limits": [3.900,3.800],
"number_observations": 189985,
"number_observations_unique": 54132,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.608
},
{
"type": "R(meas)",
"value": 0.720
},
{
"type": "I/SigI",
"value": 2.370
},
{
"type": "Completeness",
"value": 99.900
}
]
},
{
"resolution_limits": [4.000,3.900],
"number_observations": 173006,
"number_observations_unique": 48779,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.517
},
{
"type": "R(meas)",
"value": 0.610
},
{
"type": "I/SigI",
"value": 2.780
},
{
"type": "Completeness",
"value": 99.900
}
]
},
{
"resolution_limits": [5.000,4.000],
"number_observations": 1047987,
"number_observations_unique": 302129,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.296
},
{
"type": "R(meas)",
"value": 0.351
},
{
"type": "I/SigI",
"value": 4.560
},
{
"type": "Completeness",
"value": 99.900
}
]
},
{
"resolution_limits": [6.000,5.000],
"number_observations": 471410,
"number_observations_unique": 133892,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.158
},
{
"type": "R(meas)",
"value": 0.187
},
{
"type": "I/SigI",
"value": 7.440
},
{
"type": "Completeness",
"value": 99.900
}
]
},
{
"resolution_limits": [7.000,6.000],
"number_observations": 665819,
"number_observations_unique": 68219,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.712
},
{
"type": "R(meas)",
"value": 0.751
},
{
"type": "I/SigI",
"value": 8.790
},
{
"type": "Completeness",
"value": 100.000
}
]
},
{
"resolution_limits": [8.000,7.000],
"number_observations": 434276,
"number_observations_unique": 38366,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.509
},
{
"type": "R(meas)",
"value": 0.534
},
{
"type": "I/SigI",
"value": 11.160
},
{
"type": "Completeness",
"value": 100.000
}
]
},
{
"resolution_limits": [9.000,8.000],
"number_observations": 257843,
"number_observations_unique": 23221,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.365
},
{
"type": "R(meas)",
"value": 0.383
},
{
"type": "I/SigI",
"value": 12.730
},
{
"type": "Completeness",
"value": 100.000
}
]
},
{
"resolution_limits": [10.000,9.000],
"number_observations": 168950,
"number_observations_unique": 14872,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.270
},
{
"type": "R(meas)",
"value": 0.283
},
{
"type": "I/SigI",
"value": 14.940
},
{
"type": "Completeness",
"value": 100.000
}
]
},
{
"resolution_limits": [20.000,10.000],
"number_observations": 390447,
"number_observations_unique": 35206,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.168
},
{
"type": "R(meas)",
"value": 0.176
},
{
"type": "I/SigI",
"value": 18.350
},
{
"type": "Completeness",
"value": 100.000
}
]
},
{
"resolution_limits": [30.000,20.000],
"number_observations": 38961,
"number_observations_unique": 3616,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.078
},
{
"type": "R(meas)",
"value": 0.082
},
{
"type": "I/SigI",
"value": 27.710
},
{
"type": "Completeness",
"value": 99.900
}
]
},
{
"resolution_limits": [40.000,30.000],
"number_observations": 8813,
"number_observations_unique": 883,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.072
},
{
"type": "R(meas)",
"value": 0.076
},
{
"type": "I/SigI",
"value": 33.110
},
{
"type": "Completeness",
"value": 99.700
}
]
},
{
"resolution_limits": [49.993,40.000],
"number_observations": 1429,
"number_observations_unique": 313,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.109
},
{
"type": "R(meas)",
"value": 0.124
},
{
"type": "I/SigI",
"value": 8.340
},
{
"type": "Completeness",
"value": 46.000
}
]
}
]
}
|