{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "fcbfa5ddd73a0b8e5d86885ac8caebb1",
"space_group_name": "P 1 21 1",
"unit_cell": {
"a": 73.836,
"b": 94.180,
"c": 113.255,
"alpha": 90.00,
"beta": 107.47,
"gamma": 90.00
},
"wavelengths": [0.97930],
"anisotropic_diffraction": false,
"overall_refln_statistics": {
"resolution_limits": [50.000,2.700],
"number_observations": 124439,
"number_observations_unique": 39810,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.152
},
{
"type": "R(meas)",
"value": 0.178
},
{
"type": "R(pim)",
"value": 0.092
},
{
"type": "I/SigI",
"value": 9.400
},
{
"type": "Completeness",
"value": 97.600
},
{
"type": "Redundancy",
"value": 3.100
}
]
},
"refln_shells": [
{
"resolution_limits": [2.750,2.700],
"number_observations_unique": 1936,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.294
},
{
"type": "R(meas)",
"value": 0.364
},
{
"type": "R(pim)",
"value": 0.210
},
{
"type": "Completeness",
"value": 94.600
},
{
"type": "Redundancy",
"value": 2.500
},
{
"type": "CC(1/2)",
"value": 0.803
}
]
},
{
"resolution_limits": [2.800,2.750],
"number_observations_unique": 1912,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.292
},
{
"type": "R(meas)",
"value": 0.360
},
{
"type": "R(pim)",
"value": 0.207
},
{
"type": "Completeness",
"value": 95.500
},
{
"type": "Redundancy",
"value": 2.500
},
{
"type": "CC(1/2)",
"value": 0.803
}
]
},
{
"resolution_limits": [2.850,2.800],
"number_observations_unique": 1948,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.277
},
{
"type": "R(meas)",
"value": 0.339
},
{
"type": "R(pim)",
"value": 0.192
},
{
"type": "Completeness",
"value": 94.600
},
{
"type": "Redundancy",
"value": 2.600
},
{
"type": "CC(1/2)",
"value": 0.831
}
]
},
{
"resolution_limits": [2.910,2.850],
"number_observations_unique": 1914,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.262
},
{
"type": "R(meas)",
"value": 0.321
},
{
"type": "R(pim)",
"value": 0.182
},
{
"type": "Completeness",
"value": 95.700
},
{
"type": "Redundancy",
"value": 2.600
},
{
"type": "CC(1/2)",
"value": 0.862
}
]
},
{
"resolution_limits": [2.970,2.910],
"number_observations_unique": 1973,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.248
},
{
"type": "R(meas)",
"value": 0.303
},
{
"type": "R(pim)",
"value": 0.170
},
{
"type": "Completeness",
"value": 97.000
},
{
"type": "Redundancy",
"value": 2.700
},
{
"type": "CC(1/2)",
"value": 0.857
}
]
},
{
"resolution_limits": [3.040,2.970],
"number_observations_unique": 1978,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.233
},
{
"type": "R(meas)",
"value": 0.283
},
{
"type": "R(pim)",
"value": 0.158
},
{
"type": "Completeness",
"value": 97.000
},
{
"type": "Redundancy",
"value": 2.800
},
{
"type": "CC(1/2)",
"value": 0.887
}
]
},
{
"resolution_limits": [3.120,3.040],
"number_observations_unique": 1936,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.230
},
{
"type": "R(meas)",
"value": 0.279
},
{
"type": "R(pim)",
"value": 0.155
},
{
"type": "Completeness",
"value": 96.000
},
{
"type": "Redundancy",
"value": 2.800
},
{
"type": "CC(1/2)",
"value": 0.896
}
]
},
{
"resolution_limits": [3.200,3.120],
"number_observations_unique": 1988,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.221
},
{
"type": "R(meas)",
"value": 0.266
},
{
"type": "R(pim)",
"value": 0.146
},
{
"type": "Completeness",
"value": 97.400
},
{
"type": "Redundancy",
"value": 2.900
},
{
"type": "CC(1/2)",
"value": 0.911
}
]
},
{
"resolution_limits": [3.300,3.200],
"number_observations_unique": 1967,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.196
},
{
"type": "R(meas)",
"value": 0.233
},
{
"type": "R(pim)",
"value": 0.124
},
{
"type": "Completeness",
"value": 98.100
},
{
"type": "Redundancy",
"value": 3.000
},
{
"type": "CC(1/2)",
"value": 0.917
}
]
},
{
"resolution_limits": [3.400,3.300],
"number_observations_unique": 1984,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.190
},
{
"type": "R(meas)",
"value": 0.225
},
{
"type": "R(pim)",
"value": 0.119
},
{
"type": "Completeness",
"value": 97.800
},
{
"type": "Redundancy",
"value": 3.100
},
{
"type": "CC(1/2)",
"value": 0.937
}
]
},
{
"resolution_limits": [3.520,3.400],
"number_observations_unique": 2025,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.171
},
{
"type": "R(meas)",
"value": 0.201
},
{
"type": "R(pim)",
"value": 0.105
},
{
"type": "Completeness",
"value": 98.600
},
{
"type": "Redundancy",
"value": 3.200
},
{
"type": "CC(1/2)",
"value": 0.955
}
]
},
{
"resolution_limits": [3.660,3.520],
"number_observations_unique": 2007,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.163
},
{
"type": "R(meas)",
"value": 0.191
},
{
"type": "R(pim)",
"value": 0.099
},
{
"type": "Completeness",
"value": 99.100
},
{
"type": "Redundancy",
"value": 3.300
},
{
"type": "CC(1/2)",
"value": 0.952
}
]
},
{
"resolution_limits": [3.830,3.660],
"number_observations_unique": 2009,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.160
},
{
"type": "R(meas)",
"value": 0.187
},
{
"type": "R(pim)",
"value": 0.095
},
{
"type": "Completeness",
"value": 99.200
},
{
"type": "Redundancy",
"value": 3.400
},
{
"type": "CC(1/2)",
"value": 0.958
}
]
},
{
"resolution_limits": [4.030,3.830],
"number_observations_unique": 2012,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.146
},
{
"type": "R(meas)",
"value": 0.170
},
{
"type": "R(pim)",
"value": 0.086
},
{
"type": "Completeness",
"value": 98.100
},
{
"type": "Redundancy",
"value": 3.400
},
{
"type": "CC(1/2)",
"value": 0.966
}
]
},
{
"resolution_limits": [4.290,4.030],
"number_observations_unique": 2024,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.139
},
{
"type": "R(meas)",
"value": 0.161
},
{
"type": "R(pim)",
"value": 0.080
},
{
"type": "Completeness",
"value": 98.800
},
{
"type": "Redundancy",
"value": 3.500
},
{
"type": "CC(1/2)",
"value": 0.969
}
]
},
{
"resolution_limits": [4.620,4.290],
"number_observations_unique": 2033,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.134
},
{
"type": "R(meas)",
"value": 0.155
},
{
"type": "R(pim)",
"value": 0.077
},
{
"type": "Completeness",
"value": 98.600
},
{
"type": "Redundancy",
"value": 3.600
},
{
"type": "CC(1/2)",
"value": 0.975
}
]
},
{
"resolution_limits": [5.080,4.620],
"number_observations_unique": 1986,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.125
},
{
"type": "R(meas)",
"value": 0.144
},
{
"type": "R(pim)",
"value": 0.072
},
{
"type": "Completeness",
"value": 98.900
},
{
"type": "Redundancy",
"value": 3.600
},
{
"type": "CC(1/2)",
"value": 0.971
}
]
},
{
"resolution_limits": [5.810,5.080],
"number_observations_unique": 2039,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.128
},
{
"type": "R(meas)",
"value": 0.148
},
{
"type": "R(pim)",
"value": 0.073
},
{
"type": "Completeness",
"value": 98.900
},
{
"type": "Redundancy",
"value": 3.600
},
{
"type": "CC(1/2)",
"value": 0.976
}
]
},
{
"resolution_limits": [7.320,5.810],
"number_observations_unique": 2056,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.122
},
{
"type": "R(meas)",
"value": 0.140
},
{
"type": "R(pim)",
"value": 0.069
},
{
"type": "Completeness",
"value": 99.100
},
{
"type": "Redundancy",
"value": 3.600
},
{
"type": "CC(1/2)",
"value": 0.978
}
]
},
{
"resolution_limits": [50.000,7.320],
"number_observations_unique": 2083,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.104
},
{
"type": "R(meas)",
"value": 0.120
},
{
"type": "R(pim)",
"value": 0.059
},
{
"type": "Completeness",
"value": 98.600
},
{
"type": "Redundancy",
"value": 3.700
},
{
"type": "CC(1/2)",
"value": 0.984
}
]
}
]
}
|