{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "199a68cd63855be4a43c48b7dcc0cb09",
"space_group_name": "P 1 21 1",
"unit_cell": {
"a": 30.97,
"b": 81.94,
"c": 32.06,
"alpha": 90.00,
"beta": 117.91,
"gamma": 90.00
},
"wavelengths": [1.00000],
"anisotropic_diffraction": false,
"overall_refln_statistics": {
"resolution_limits": [40.9700,1.940],
"number_observations": 39128,
"number_observations_unique": 10233,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.098
},
{
"type": "R(meas)",
"value": 0.114
},
{
"type": "I/SigI",
"value": 14.370
},
{
"type": "Completeness",
"value": 97.000
}
]
},
"refln_shells": [
{
"resolution_limits": [1.990,1.940],
"number_observations": 2318,
"number_observations_unique": 673,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.382
},
{
"type": "R(meas)",
"value": 0.448
},
{
"type": "I/SigI",
"value": 3.430
},
{
"type": "Completeness",
"value": 88.200
}
]
},
{
"resolution_limits": [2.050,1.990],
"number_observations": 2869,
"number_observations_unique": 743,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.351
},
{
"type": "R(meas)",
"value": 0.407
},
{
"type": "I/SigI",
"value": 4.360
},
{
"type": "Completeness",
"value": 96.900
}
]
},
{
"resolution_limits": [2.100,2.050],
"number_observations": 2712,
"number_observations_unique": 702,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.291
},
{
"type": "R(meas)",
"value": 0.338
},
{
"type": "I/SigI",
"value": 5.170
},
{
"type": "Completeness",
"value": 97.200
}
]
},
{
"resolution_limits": [2.170,2.100],
"number_observations": 2740,
"number_observations_unique": 708,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.233
},
{
"type": "R(meas)",
"value": 0.270
},
{
"type": "I/SigI",
"value": 6.320
},
{
"type": "Completeness",
"value": 96.600
}
]
},
{
"resolution_limits": [2.240,2.170],
"number_observations": 2547,
"number_observations_unique": 654,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.214
},
{
"type": "R(meas)",
"value": 0.248
},
{
"type": "I/SigI",
"value": 7.030
},
{
"type": "Completeness",
"value": 96.900
}
]
},
{
"resolution_limits": [2.320,2.240],
"number_observations": 2589,
"number_observations_unique": 669,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.184
},
{
"type": "R(meas)",
"value": 0.214
},
{
"type": "I/SigI",
"value": 8.260
},
{
"type": "Completeness",
"value": 98.400
}
]
},
{
"resolution_limits": [2.410,2.320],
"number_observations": 2411,
"number_observations_unique": 620,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.170
},
{
"type": "R(meas)",
"value": 0.198
},
{
"type": "I/SigI",
"value": 8.880
},
{
"type": "Completeness",
"value": 97.000
}
]
},
{
"resolution_limits": [2.500,2.410],
"number_observations": 2370,
"number_observations_unique": 614,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.168
},
{
"type": "R(meas)",
"value": 0.195
},
{
"type": "I/SigI",
"value": 9.100
},
{
"type": "Completeness",
"value": 97.300
}
]
},
{
"resolution_limits": [2.620,2.500],
"number_observations": 2258,
"number_observations_unique": 581,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.133
},
{
"type": "R(meas)",
"value": 0.155
},
{
"type": "I/SigI",
"value": 10.970
},
{
"type": "Completeness",
"value": 97.800
}
]
},
{
"resolution_limits": [2.740,2.620],
"number_observations": 2198,
"number_observations_unique": 569,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.126
},
{
"type": "R(meas)",
"value": 0.147
},
{
"type": "I/SigI",
"value": 11.740
},
{
"type": "Completeness",
"value": 99.000
}
]
},
{
"resolution_limits": [2.890,2.740],
"number_observations": 2067,
"number_observations_unique": 533,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.097
},
{
"type": "R(meas)",
"value": 0.112
},
{
"type": "I/SigI",
"value": 14.430
},
{
"type": "Completeness",
"value": 97.800
}
]
},
{
"resolution_limits": [3.070,2.890],
"number_observations": 1909,
"number_observations_unique": 495,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.069
},
{
"type": "R(meas)",
"value": 0.080
},
{
"type": "I/SigI",
"value": 18.330
},
{
"type": "Completeness",
"value": 98.600
}
]
},
{
"resolution_limits": [3.280,3.070],
"number_observations": 1859,
"number_observations_unique": 485,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.058
},
{
"type": "R(meas)",
"value": 0.067
},
{
"type": "I/SigI",
"value": 22.230
},
{
"type": "Completeness",
"value": 97.600
}
]
},
{
"resolution_limits": [3.540,3.280],
"number_observations": 1758,
"number_observations_unique": 456,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.046
},
{
"type": "R(meas)",
"value": 0.054
},
{
"type": "I/SigI",
"value": 26.620
},
{
"type": "Completeness",
"value": 98.500
}
]
},
{
"resolution_limits": [3.880,3.540],
"number_observations": 1548,
"number_observations_unique": 405,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.039
},
{
"type": "R(meas)",
"value": 0.045
},
{
"type": "I/SigI",
"value": 31.080
},
{
"type": "Completeness",
"value": 97.600
}
]
},
{
"resolution_limits": [4.340,3.880],
"number_observations": 1416,
"number_observations_unique": 372,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.033
},
{
"type": "R(meas)",
"value": 0.039
},
{
"type": "I/SigI",
"value": 35.520
},
{
"type": "Completeness",
"value": 99.700
}
]
},
{
"resolution_limits": [5.010,4.340],
"number_observations": 1223,
"number_observations_unique": 323,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.031
},
{
"type": "R(meas)",
"value": 0.036
},
{
"type": "I/SigI",
"value": 37.280
},
{
"type": "Completeness",
"value": 98.200
}
]
},
{
"resolution_limits": [6.140,5.010],
"number_observations": 1097,
"number_observations_unique": 291,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.036
},
{
"type": "R(meas)",
"value": 0.041
},
{
"type": "I/SigI",
"value": 32.140
},
{
"type": "Completeness",
"value": 99.000
}
]
},
{
"resolution_limits": [8.680,6.140],
"number_observations": 809,
"number_observations_unique": 218,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.034
},
{
"type": "R(meas)",
"value": 0.040
},
{
"type": "I/SigI",
"value": 32.460
},
{
"type": "Completeness",
"value": 98.600
}
]
},
{
"resolution_limits": [40.9700,8.680],
"number_observations": 430,
"number_observations_unique": 122,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.024
},
{
"type": "R(meas)",
"value": 0.029
},
{
"type": "I/SigI",
"value": 41.970
},
{
"type": "Completeness",
"value": 96.100
}
]
}
]
}
|