{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "84c58269407ec5cc84389a14f7167213",
"space_group_name": "P 1 21 1",
"unit_cell": {
"a": 63.17,
"b": 131.67,
"c": 71.85,
"alpha": 90.00,
"beta": 91.33,
"gamma": 90.00
},
"wavelengths": [0.93300],
"anisotropic_diffraction": false,
"overall_refln_statistics": {
"resolution_limits": [72.0,2.180],
"number_observations_unique": 61007,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.138
},
{
"type": "I/SigI",
"value": 9.060
},
{
"type": "Completeness",
"value": 99.700
},
{
"type": "Redundancy",
"value": 3.8
}
]
},
"refln_shells": [
{
"resolution_limits": [2.240,2.180],
"number_observations": 16007,
"number_observations_unique": 4374,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.671
},
{
"type": "R(meas)",
"value": 0.786
},
{
"type": "I/SigI",
"value": 1.960
},
{
"type": "Completeness",
"value": 97.500
},
{
"type": "Redundancy",
"value": 3.7
}
]
},
{
"resolution_limits": [2.300,2.240],
"number_observations": 16670,
"number_observations_unique": 4399,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.588
},
{
"type": "R(meas)",
"value": 0.686
},
{
"type": "I/SigI",
"value": 2.270
},
{
"type": "Completeness",
"value": 100.000
}
]
},
{
"resolution_limits": [2.360,2.300],
"number_observations": 16243,
"number_observations_unique": 4283,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.522
},
{
"type": "R(meas)",
"value": 0.609
},
{
"type": "I/SigI",
"value": 2.600
},
{
"type": "Completeness",
"value": 99.900
}
]
},
{
"resolution_limits": [2.440,2.360],
"number_observations": 15796,
"number_observations_unique": 4163,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.477
},
{
"type": "R(meas)",
"value": 0.556
},
{
"type": "I/SigI",
"value": 2.840
},
{
"type": "Completeness",
"value": 99.900
}
]
},
{
"resolution_limits": [2.520,2.440],
"number_observations": 15223,
"number_observations_unique": 4006,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.403
},
{
"type": "R(meas)",
"value": 0.470
},
{
"type": "I/SigI",
"value": 3.380
},
{
"type": "Completeness",
"value": 100.000
}
]
},
{
"resolution_limits": [2.600,2.520],
"number_observations": 14762,
"number_observations_unique": 3880,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.345
},
{
"type": "R(meas)",
"value": 0.402
},
{
"type": "I/SigI",
"value": 3.940
},
{
"type": "Completeness",
"value": 99.900
}
]
},
{
"resolution_limits": [2.700,2.600],
"number_observations": 14378,
"number_observations_unique": 3786,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.286
},
{
"type": "R(meas)",
"value": 0.334
},
{
"type": "I/SigI",
"value": 4.670
},
{
"type": "Completeness",
"value": 99.900
}
]
},
{
"resolution_limits": [2.810,2.700],
"number_observations": 13658,
"number_observations_unique": 3583,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.262
},
{
"type": "R(meas)",
"value": 0.305
},
{
"type": "I/SigI",
"value": 5.120
},
{
"type": "Completeness",
"value": 99.900
}
]
},
{
"resolution_limits": [2.940,2.810],
"number_observations": 13291,
"number_observations_unique": 3491,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.206
},
{
"type": "R(meas)",
"value": 0.240
},
{
"type": "I/SigI",
"value": 6.510
},
{
"type": "Completeness",
"value": 99.900
}
]
},
{
"resolution_limits": [3.080,2.940],
"number_observations": 12592,
"number_observations_unique": 3315,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.175
},
{
"type": "R(meas)",
"value": 0.204
},
{
"type": "I/SigI",
"value": 7.430
},
{
"type": "Completeness",
"value": 100.000
}
]
},
{
"resolution_limits": [3.250,3.080],
"number_observations": 12178,
"number_observations_unique": 3192,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.136
},
{
"type": "R(meas)",
"value": 0.158
},
{
"type": "I/SigI",
"value": 9.460
},
{
"type": "Completeness",
"value": 100.000
}
]
},
{
"resolution_limits": [3.450,3.250],
"number_observations": 11321,
"number_observations_unique": 2973,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.100
},
{
"type": "R(meas)",
"value": 0.116
},
{
"type": "I/SigI",
"value": 12.530
},
{
"type": "Completeness",
"value": 99.900
}
]
},
{
"resolution_limits": [3.680,3.450],
"number_observations": 10648,
"number_observations_unique": 2809,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.072
},
{
"type": "R(meas)",
"value": 0.084
},
{
"type": "I/SigI",
"value": 16.010
},
{
"type": "Completeness",
"value": 99.900
}
]
},
{
"resolution_limits": [3.980,3.680],
"number_observations": 9948,
"number_observations_unique": 2635,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.065
},
{
"type": "R(meas)",
"value": 0.076
},
{
"type": "I/SigI",
"value": 17.720
},
{
"type": "Completeness",
"value": 99.800
}
]
},
{
"resolution_limits": [4.360,3.980],
"number_observations": 8996,
"number_observations_unique": 2389,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.053
},
{
"type": "R(meas)",
"value": 0.062
},
{
"type": "I/SigI",
"value": 21.130
},
{
"type": "Completeness",
"value": 100.000
}
]
},
{
"resolution_limits": [4.870,4.360],
"number_observations": 8216,
"number_observations_unique": 2201,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.046
},
{
"type": "R(meas)",
"value": 0.054
},
{
"type": "I/SigI",
"value": 23.820
},
{
"type": "Completeness",
"value": 99.900
}
]
},
{
"resolution_limits": [5.630,4.870],
"number_observations": 7193,
"number_observations_unique": 1921,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.051
},
{
"type": "R(meas)",
"value": 0.060
},
{
"type": "I/SigI",
"value": 21.810
},
{
"type": "Completeness",
"value": 99.800
}
]
},
{
"resolution_limits": [6.890,5.630],
"number_observations": 6121,
"number_observations_unique": 1634,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.053
},
{
"type": "R(meas)",
"value": 0.061
},
{
"type": "I/SigI",
"value": 21.500
},
{
"type": "Completeness",
"value": 99.900
}
]
},
{
"resolution_limits": [9.750,6.890],
"number_observations": 4689,
"number_observations_unique": 1275,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.033
},
{
"type": "R(meas)",
"value": 0.039
},
{
"type": "I/SigI",
"value": 28.600
},
{
"type": "Completeness",
"value": 99.800
}
]
},
{
"resolution_limits": [72.0,9.750],
"number_observations": 2432,
"number_observations_unique": 698,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.026
},
{
"type": "R(meas)",
"value": 0.031
},
{
"type": "I/SigI",
"value": 33.840
},
{
"type": "Completeness",
"value": 98.200
}
]
}
]
}
|