{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "9ea1ab3d26619ab0856af5243d233516",
"space_group_name": "P 21 21 21",
"unit_cell": {
"a": 32.519,
"b": 53.745,
"c": 74.520,
"alpha": 90.0,
"beta": 90.0,
"gamma": 90.0
},
"wavelengths": [1.00001],
"anisotropic_diffraction": false,
"overall_refln_statistics": {
"resolution_limits": [43.59,1.120],
"number_observations": 303818,
"number_observations_unique": 50303,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.035
},
{
"type": "R(meas)",
"value": 0.036
},
{
"type": "I/SigI",
"value": 19.140
},
{
"type": "Completeness",
"value": 99.300
},
{
"type": "Redundancy",
"value": 6.070
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
"refln_shells": [
{
"resolution_limits": [1.150,1.120],
"number_observations": 14076,
"number_observations_unique": 3364,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.787
},
{
"type": "R(meas)",
"value": 0.889
},
{
"type": "I/SigI",
"value": 2.200
},
{
"type": "Completeness",
"value": 92.100
},
{
"type": "Redundancy",
"value": 4.184
},
{
"type": "CC(1/2)",
"value": 0.684
}
]
},
{
"resolution_limits": [1.180,1.150],
"number_observations": 20883,
"number_observations_unique": 3574,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.621
},
{
"type": "R(meas)",
"value": 0.683
},
{
"type": "I/SigI",
"value": 3.530
},
{
"type": "Completeness",
"value": 99.200
},
{
"type": "Redundancy",
"value": 5.843
},
{
"type": "CC(1/2)",
"value": 0.855
}
]
},
{
"resolution_limits": [1.220,1.180],
"number_observations": 20304,
"number_observations_unique": 3504,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.503
},
{
"type": "R(meas)",
"value": 0.554
},
{
"type": "I/SigI",
"value": 4.360
},
{
"type": "Completeness",
"value": 99.500
},
{
"type": "Redundancy",
"value": 5.795
},
{
"type": "CC(1/2)",
"value": 0.898
}
]
},
{
"resolution_limits": [1.260,1.220],
"number_observations": 19553,
"number_observations_unique": 3377,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.386
},
{
"type": "R(meas)",
"value": 0.424
},
{
"type": "I/SigI",
"value": 5.470
},
{
"type": "Completeness",
"value": 99.300
},
{
"type": "Redundancy",
"value": 5.790
},
{
"type": "CC(1/2)",
"value": 0.938
}
]
},
{
"resolution_limits": [1.300,1.260],
"number_observations": 20812,
"number_observations_unique": 3304,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.277
},
{
"type": "R(meas)",
"value": 0.302
},
{
"type": "I/SigI",
"value": 7.570
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 6.299
},
{
"type": "CC(1/2)",
"value": 0.974
}
]
},
{
"resolution_limits": [1.340,1.300],
"number_observations": 20095,
"number_observations_unique": 3178,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.212
},
{
"type": "R(meas)",
"value": 0.232
},
{
"type": "I/SigI",
"value": 9.470
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 6.323
},
{
"type": "CC(1/2)",
"value": 0.982
}
]
},
{
"resolution_limits": [1.390,1.340],
"number_observations": 19350,
"number_observations_unique": 3110,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.161
},
{
"type": "R(meas)",
"value": 0.175
},
{
"type": "I/SigI",
"value": 12.020
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 6.222
},
{
"type": "CC(1/2)",
"value": 0.987
}
]
},
{
"resolution_limits": [1.450,1.390],
"number_observations": 17960,
"number_observations_unique": 2954,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.124
},
{
"type": "R(meas)",
"value": 0.136
},
{
"type": "I/SigI",
"value": 14.440
},
{
"type": "Completeness",
"value": 99.600
},
{
"type": "Redundancy",
"value": 6.080
},
{
"type": "CC(1/2)",
"value": 0.992
}
]
},
{
"resolution_limits": [1.510,1.450],
"number_observations": 18822,
"number_observations_unique": 2850,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.096
},
{
"type": "R(meas)",
"value": 0.105
},
{
"type": "I/SigI",
"value": 18.550
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 6.604
},
{
"type": "CC(1/2)",
"value": 0.996
}
]
},
{
"resolution_limits": [1.590,1.510],
"number_observations": 18032,
"number_observations_unique": 2747,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.069
},
{
"type": "R(meas)",
"value": 0.075
},
{
"type": "I/SigI",
"value": 24.210
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 6.564
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
},
{
"resolution_limits": [1.670,1.590],
"number_observations": 16804,
"number_observations_unique": 2613,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.054
},
{
"type": "R(meas)",
"value": 0.059
},
{
"type": "I/SigI",
"value": 28.890
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 6.431
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [1.780,1.670],
"number_observations": 14773,
"number_observations_unique": 2472,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.045
},
{
"type": "R(meas)",
"value": 0.049
},
{
"type": "I/SigI",
"value": 33.300
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 5.976
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [1.900,1.780],
"number_observations": 15780,
"number_observations_unique": 2350,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.036
},
{
"type": "R(meas)",
"value": 0.039
},
{
"type": "I/SigI",
"value": 41.660
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 6.715
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [2.050,1.900],
"number_observations": 14237,
"number_observations_unique": 2175,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.031
},
{
"type": "R(meas)",
"value": 0.034
},
{
"type": "I/SigI",
"value": 47.570
},
{
"type": "Completeness",
"value": 99.700
},
{
"type": "Redundancy",
"value": 6.546
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [2.250,2.050],
"number_observations": 12765,
"number_observations_unique": 2020,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.029
},
{
"type": "R(meas)",
"value": 0.032
},
{
"type": "I/SigI",
"value": 51.170
},
{
"type": "Completeness",
"value": 99.600
},
{
"type": "Redundancy",
"value": 6.319
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [2.510,2.250],
"number_observations": 10381,
"number_observations_unique": 1823,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.028
},
{
"type": "R(meas)",
"value": 0.030
},
{
"type": "I/SigI",
"value": 50.500
},
{
"type": "Completeness",
"value": 99.700
},
{
"type": "Redundancy",
"value": 5.694
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [2.900,2.510],
"number_observations": 10525,
"number_observations_unique": 1632,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.026
},
{
"type": "R(meas)",
"value": 0.029
},
{
"type": "I/SigI",
"value": 56.820
},
{
"type": "Completeness",
"value": 99.600
},
{
"type": "Redundancy",
"value": 6.449
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [3.550,2.900],
"number_observations": 8634,
"number_observations_unique": 1398,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.025
},
{
"type": "R(meas)",
"value": 0.027
},
{
"type": "I/SigI",
"value": 57.310
},
{
"type": "Completeness",
"value": 99.500
},
{
"type": "Redundancy",
"value": 6.176
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [5.020,3.550],
"number_observations": 6076,
"number_observations_unique": 1098,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.026
},
{
"type": "R(meas)",
"value": 0.029
},
{
"type": "I/SigI",
"value": 55.580
},
{
"type": "Completeness",
"value": 99.300
},
{
"type": "Redundancy",
"value": 5.534
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [43.590,5.020],
"number_observations": 3956,
"number_observations_unique": 670,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.026
},
{
"type": "R(meas)",
"value": 0.028
},
{
"type": "I/SigI",
"value": 56.740
},
{
"type": "Completeness",
"value": 99.000
},
{
"type": "Redundancy",
"value": 5.904
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
}
]
}
|