{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "49c60c1cafb08d3d0c88baa9f9b7bea4",
"space_group_name": "P 1 21 1",
"unit_cell": {
"a": 45.239,
"b": 72.943,
"c": 52.706,
"alpha": 90.00,
"beta": 109.14,
"gamma": 90.00
},
"wavelengths": [0.91800],
"anisotropic_diffraction": false,
"overall_refln_statistics": {
"resolution_limits": [42.738,1.620],
"number_observations": 149854,
"number_observations_unique": 39747,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.115
},
{
"type": "R(meas)",
"value": 0.134
},
{
"type": "I/SigI",
"value": 8.500
},
{
"type": "Completeness",
"value": 97.200
},
{
"type": "CC(1/2)",
"value": 0.995
}
]
},
"refln_shells": [
{
"resolution_limits": [1.720,1.620],
"number_observations": 23103,
"number_observations_unique": 6107,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.732
},
{
"type": "R(meas)",
"value": 0.852
},
{
"type": "I/SigI",
"value": 1.840
},
{
"type": "Completeness",
"value": 92.800
},
{
"type": "CC(1/2)",
"value": 0.748
}
]
},
{
"resolution_limits": [1.840,1.720],
"number_observations": 22085,
"number_observations_unique": 6000,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.499
},
{
"type": "R(meas)",
"value": 0.583
},
{
"type": "I/SigI",
"value": 2.740
},
{
"type": "Completeness",
"value": 97.000
},
{
"type": "CC(1/2)",
"value": 0.878
}
]
},
{
"resolution_limits": [1.990,1.840],
"number_observations": 20593,
"number_observations_unique": 5564,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.310
},
{
"type": "R(meas)",
"value": 0.361
},
{
"type": "I/SigI",
"value": 4.310
},
{
"type": "Completeness",
"value": 96.800
},
{
"type": "CC(1/2)",
"value": 0.948
}
]
},
{
"resolution_limits": [2.180,1.990],
"number_observations": 19960,
"number_observations_unique": 5161,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.198
},
{
"type": "R(meas)",
"value": 0.229
},
{
"type": "I/SigI",
"value": 6.980
},
{
"type": "Completeness",
"value": 97.300
},
{
"type": "CC(1/2)",
"value": 0.974
}
]
},
{
"resolution_limits": [2.430,2.180],
"number_observations": 17519,
"number_observations_unique": 4743,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.154
},
{
"type": "R(meas)",
"value": 0.180
},
{
"type": "I/SigI",
"value": 8.780
},
{
"type": "Completeness",
"value": 98.400
},
{
"type": "CC(1/2)",
"value": 0.976
}
]
},
{
"resolution_limits": [2.810,2.430],
"number_observations": 16718,
"number_observations_unique": 4230,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.108
},
{
"type": "R(meas)",
"value": 0.125
},
{
"type": "I/SigI",
"value": 11.900
},
{
"type": "Completeness",
"value": 99.200
},
{
"type": "CC(1/2)",
"value": 0.988
}
]
},
{
"resolution_limits": [3.440,2.810],
"number_observations": 13441,
"number_observations_unique": 3572,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.070
},
{
"type": "R(meas)",
"value": 0.081
},
{
"type": "I/SigI",
"value": 16.310
},
{
"type": "Completeness",
"value": 99.200
},
{
"type": "CC(1/2)",
"value": 0.992
}
]
},
{
"resolution_limits": [4.840,3.440],
"number_observations": 10827,
"number_observations_unique": 2795,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.051
},
{
"type": "R(meas)",
"value": 0.059
},
{
"type": "I/SigI",
"value": 22.710
},
{
"type": "Completeness",
"value": 99.600
},
{
"type": "CC(1/2)",
"value": 0.996
}
]
},
{
"resolution_limits": [42.738,4.840],
"number_observations": 5608,
"number_observations_unique": 1575,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.054
},
{
"type": "R(meas)",
"value": 0.064
},
{
"type": "I/SigI",
"value": 23.100
},
{
"type": "Completeness",
"value": 98.700
},
{
"type": "CC(1/2)",
"value": 0.994
}
]
}
]
}
|