{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "27df8bd5ac1a09e84e7e429e5772854b",
"space_group_name": "P 1 21 1",
"unit_cell": {
"a": 45.235,
"b": 72.828,
"c": 52.602,
"alpha": 90.00,
"beta": 109.34,
"gamma": 90.00
},
"wavelengths": [0.82700],
"anisotropic_diffraction": false,
"overall_refln_statistics": {
"resolution_limits": [42.683,0.90],
"number_observations_unique": 201434,
"quality_factors": [
{
"type": "I/SigI",
"value": 11.040
},
{
"type": "Completeness",
"value": 84.800
}
]
},
"refln_shells": [
{
"resolution_limits": [0.95,0.90],
"number_observations": 60344,
"number_observations_unique": 38355,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.612
},
{
"type": "R(meas)",
"value": 1.870
},
{
"type": "I/SigI",
"value": 0.48
},
{
"type": "Completeness",
"value": 0.410
},
{
"type": "Redundancy",
"value": 1.57
},
{
"type": "CC(1/2)",
"value": 0.255
}
]
},
{
"resolution_limits": [1.02,0.95],
"number_observations": 125248,
"number_observations_unique": 36023,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.871
},
{
"type": "R(meas)",
"value": 0.975
},
{
"type": "I/SigI",
"value": 1.25
},
{
"type": "Completeness",
"value": 0.700
},
{
"type": "Redundancy",
"value": 3.48
},
{
"type": "CC(1/2)",
"value": 0.628
}
]
},
{
"resolution_limits": [1.10,1.02],
"number_observations": 210581,
"number_observations_unique": 33573,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.457
},
{
"type": "R(meas)",
"value": 0.496
},
{
"type": "I/SigI",
"value": 3.11
},
{
"type": "Completeness",
"value": 0.958
},
{
"type": "Redundancy",
"value": 6.27
},
{
"type": "CC(1/2)",
"value": 0.920
}
]
},
{
"resolution_limits": [1.21,1.10],
"number_observations": 209792,
"number_observations_unique": 30881,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.239
},
{
"type": "R(meas)",
"value": 0.258
},
{
"type": "I/SigI",
"value": 6.31
},
{
"type": "Completeness",
"value": 0.980
},
{
"type": "Redundancy",
"value": 6.79
},
{
"type": "CC(1/2)",
"value": 0.977
}
]
},
{
"resolution_limits": [1.35,1.21],
"number_observations": 193478,
"number_observations_unique": 28002,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.165
},
{
"type": "R(meas)",
"value": 0.178
},
{
"type": "I/SigI",
"value": 9.31
},
{
"type": "Completeness",
"value": 0.986
},
{
"type": "Redundancy",
"value": 6.91
},
{
"type": "CC(1/2)",
"value": 0.988
}
]
},
{
"resolution_limits": [1.56,1.35],
"number_observations": 169364,
"number_observations_unique": 24666,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.107
},
{
"type": "R(meas)",
"value": 0.116
},
{
"type": "I/SigI",
"value": 14.83
},
{
"type": "Completeness",
"value": 0.993
},
{
"type": "Redundancy",
"value": 6.87
},
{
"type": "CC(1/2)",
"value": 0.993
}
]
},
{
"resolution_limits": [1.91,1.56],
"number_observations": 144515,
"number_observations_unique": 20918,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.071
},
{
"type": "R(meas)",
"value": 0.077
},
{
"type": "I/SigI",
"value": 22.78
},
{
"type": "Completeness",
"value": 0.997
},
{
"type": "Redundancy",
"value": 6.91
},
{
"type": "CC(1/2)",
"value": 0.996
}
]
},
{
"resolution_limits": [2.69,1.91],
"number_observations": 113348,
"number_observations_unique": 16184,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.058
},
{
"type": "R(meas)",
"value": 0.062
},
{
"type": "I/SigI",
"value": 30.67
},
{
"type": "Completeness",
"value": 0.998
},
{
"type": "Redundancy",
"value": 7.00
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
},
{
"resolution_limits": [50.00,2.69],
"number_observations": 62217,
"number_observations_unique": 9027,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.057
},
{
"type": "R(meas)",
"value": 0.062
},
{
"type": "I/SigI",
"value": 33.80
},
{
"type": "Completeness",
"value": 0.993
},
{
"type": "Redundancy",
"value": 6.89
},
{
"type": "CC(1/2)",
"value": 0.995
}
]
}
]
}
|