{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "fa5727e13d0b9449ab4a8e29ff01b9a6",
"space_group_name": "C 1 2 1",
"unit_cell": {
"a": 57.130,
"b": 58.492,
"c": 53.969,
"alpha": 90.00,
"beta": 92.62,
"gamma": 90.00
},
"wavelengths": [0.91840,0.97960,0.97980,0.97200],
"anisotropic_diffraction": false,
"overall_refln_statistics": {
"resolution_limits": [29.25,1.800],
"number_observations_unique": 16453,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.039
},
{
"type": "I/SigI",
"value": 17.490
},
{
"type": "Completeness",
"value": 99.400
}
]
},
"refln_shells": [
{
"resolution_limits": [1.850,1.800],
"number_observations": 3902,
"number_observations_unique": 1216,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.408
},
{
"type": "I/SigI",
"value": 3.0
},
{
"type": "Completeness",
"value": 99.500
}
]
},
{
"resolution_limits": [1.900,1.850],
"number_observations": 3733,
"number_observations_unique": 1154,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.370
},
{
"type": "I/SigI",
"value": 3.4
},
{
"type": "Completeness",
"value": 99.700
}
]
},
{
"resolution_limits": [1.950,1.900],
"number_observations": 3787,
"number_observations_unique": 1176,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.274
},
{
"type": "I/SigI",
"value": 4.5
},
{
"type": "Completeness",
"value": 99.500
}
]
},
{
"resolution_limits": [2.010,1.950],
"number_observations": 3618,
"number_observations_unique": 1116,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.185
},
{
"type": "I/SigI",
"value": 6.3
},
{
"type": "Completeness",
"value": 100.000
}
]
},
{
"resolution_limits": [2.080,2.010],
"number_observations": 3528,
"number_observations_unique": 1091,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.135
},
{
"type": "I/SigI",
"value": 8.5
},
{
"type": "Completeness",
"value": 99.400
}
]
},
{
"resolution_limits": [2.150,2.080],
"number_observations": 3512,
"number_observations_unique": 1077,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.102
},
{
"type": "I/SigI",
"value": 11.0
},
{
"type": "Completeness",
"value": 99.700
}
]
},
{
"resolution_limits": [2.230,2.150],
"number_observations": 3097,
"number_observations_unique": 958,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.079
},
{
"type": "I/SigI",
"value": 13.0
},
{
"type": "Completeness",
"value": 99.800
}
]
},
{
"resolution_limits": [2.320,2.230],
"number_observations": 3193,
"number_observations_unique": 982,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.066
},
{
"type": "I/SigI",
"value": 15.9
},
{
"type": "Completeness",
"value": 100.000
}
]
},
{
"resolution_limits": [2.430,2.320],
"number_observations": 3109,
"number_observations_unique": 953,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.057
},
{
"type": "I/SigI",
"value": 17.9
},
{
"type": "Completeness",
"value": 99.700
}
]
},
{
"resolution_limits": [2.550,2.430],
"number_observations": 2923,
"number_observations_unique": 900,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.052
},
{
"type": "I/SigI",
"value": 19.3
},
{
"type": "Completeness",
"value": 99.900
}
]
},
{
"resolution_limits": [2.680,2.550],
"number_observations": 2714,
"number_observations_unique": 837,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.042
},
{
"type": "I/SigI",
"value": 22.5
},
{
"type": "Completeness",
"value": 99.600
}
]
},
{
"resolution_limits": [2.850,2.680],
"number_observations": 2611,
"number_observations_unique": 810,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.039
},
{
"type": "I/SigI",
"value": 25.7
},
{
"type": "Completeness",
"value": 99.300
}
]
},
{
"resolution_limits": [3.040,2.850],
"number_observations": 2457,
"number_observations_unique": 750,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.034
},
{
"type": "I/SigI",
"value": 28.6
},
{
"type": "Completeness",
"value": 99.200
}
]
},
{
"resolution_limits": [3.290,3.040],
"number_observations": 2268,
"number_observations_unique": 705,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.030
},
{
"type": "I/SigI",
"value": 31.7
},
{
"type": "Completeness",
"value": 99.400
}
]
},
{
"resolution_limits": [3.600,3.290],
"number_observations": 2064,
"number_observations_unique": 652,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.028
},
{
"type": "I/SigI",
"value": 34.2
},
{
"type": "Completeness",
"value": 99.100
}
]
},
{
"resolution_limits": [4.020,3.600],
"number_observations": 1923,
"number_observations_unique": 597,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.027
},
{
"type": "I/SigI",
"value": 37.4
},
{
"type": "Completeness",
"value": 100.000
}
]
},
{
"resolution_limits": [4.650,4.020],
"number_observations": 1643,
"number_observations_unique": 514,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.027
},
{
"type": "I/SigI",
"value": 38.3
},
{
"type": "Completeness",
"value": 98.800
}
]
},
{
"resolution_limits": [5.690,4.650],
"number_observations": 1408,
"number_observations_unique": 446,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.024
},
{
"type": "I/SigI",
"value": 38.3
},
{
"type": "Completeness",
"value": 98.500
}
]
},
{
"resolution_limits": [8.050,5.690],
"number_observations": 1043,
"number_observations_unique": 339,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.030
},
{
"type": "I/SigI",
"value": 37.4
},
{
"type": "Completeness",
"value": 96.600
}
]
},
{
"resolution_limits": [29.25,8.050],
"number_observations": 520,
"number_observations_unique": 180,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.039
},
{
"type": "I/SigI",
"value": 37.8
},
{
"type": "Completeness",
"value": 90.500
}
]
}
]
}
|