{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "ac95a78e6a15563a3b645b4e771503c6",
"space_group_name": "P 1 21 1",
"unit_cell": {
"a": 23.57,
"b": 4.86,
"c": 27.70,
"alpha": 90.00,
"beta": 111.21,
"gamma": 90.00
},
"wavelengths": [0.02510],
"anisotropic_diffraction": false,
"overall_refln_statistics": {
"resolution_limits": [7.180,1.000],
"number_observations": 19765,
"number_observations_unique": 2680,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.204
},
{
"type": "R(meas)",
"value": 0.220
},
{
"type": "I/SigI",
"value": 5.720
},
{
"type": "Completeness",
"value": 74.900
},
{
"type": "Redundancy",
"value": 7.375
},
{
"type": "CC(1/2)",
"value": 0.994
}
]
},
"refln_shells": [
{
"resolution_limits": [1.030,1.000],
"number_observations": 1193,
"number_observations_unique": 180,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.698
},
{
"type": "R(meas)",
"value": 0.767
},
{
"type": "I/SigI",
"value": 2.450
},
{
"type": "Completeness",
"value": 71.700
},
{
"type": "Redundancy",
"value": 6.628
},
{
"type": "CC(1/2)",
"value": 0.699
}
]
},
{
"resolution_limits": [1.050,1.030],
"number_observations": 1376,
"number_observations_unique": 185,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.502
},
{
"type": "R(meas)",
"value": 0.543
},
{
"type": "I/SigI",
"value": 3.160
},
{
"type": "Completeness",
"value": 78.400
},
{
"type": "Redundancy",
"value": 7.438
},
{
"type": "CC(1/2)",
"value": 0.873
}
]
},
{
"resolution_limits": [1.080,1.050],
"number_observations": 1374,
"number_observations_unique": 186,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.491
},
{
"type": "R(meas)",
"value": 0.535
},
{
"type": "I/SigI",
"value": 3.580
},
{
"type": "Completeness",
"value": 77.200
},
{
"type": "Redundancy",
"value": 7.387
},
{
"type": "CC(1/2)",
"value": 0.842
}
]
},
{
"resolution_limits": [1.120,1.080],
"number_observations": 1417,
"number_observations_unique": 184,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.353
},
{
"type": "R(meas)",
"value": 0.383
},
{
"type": "I/SigI",
"value": 4.360
},
{
"type": "Completeness",
"value": 78.000
},
{
"type": "Redundancy",
"value": 7.701
},
{
"type": "CC(1/2)",
"value": 0.965
}
]
},
{
"resolution_limits": [1.150,1.120],
"number_observations": 1430,
"number_observations_unique": 178,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.306
},
{
"type": "R(meas)",
"value": 0.330
},
{
"type": "I/SigI",
"value": 4.820
},
{
"type": "Completeness",
"value": 76.100
},
{
"type": "Redundancy",
"value": 8.034
},
{
"type": "CC(1/2)",
"value": 0.936
}
]
},
{
"resolution_limits": [1.200,1.150],
"number_observations": 1550,
"number_observations_unique": 190,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.437
},
{
"type": "R(meas)",
"value": 0.471
},
{
"type": "I/SigI",
"value": 4.280
},
{
"type": "Completeness",
"value": 79.500
},
{
"type": "Redundancy",
"value": 8.158
},
{
"type": "CC(1/2)",
"value": 0.807
}
]
},
{
"resolution_limits": [1.240,1.200],
"number_observations": 1244,
"number_observations_unique": 161,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.358
},
{
"type": "R(meas)",
"value": 0.386
},
{
"type": "I/SigI",
"value": 4.890
},
{
"type": "Completeness",
"value": 76.700
},
{
"type": "Redundancy",
"value": 7.727
},
{
"type": "CC(1/2)",
"value": 0.911
}
]
},
{
"resolution_limits": [1.290,1.240],
"number_observations": 1034,
"number_observations_unique": 147,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.303
},
{
"type": "R(meas)",
"value": 0.330
},
{
"type": "I/SigI",
"value": 5.250
},
{
"type": "Completeness",
"value": 73.900
},
{
"type": "Redundancy",
"value": 7.034
},
{
"type": "CC(1/2)",
"value": 0.946
}
]
},
{
"resolution_limits": [1.350,1.290],
"number_observations": 1068,
"number_observations_unique": 145,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.326
},
{
"type": "R(meas)",
"value": 0.351
},
{
"type": "I/SigI",
"value": 5.090
},
{
"type": "Completeness",
"value": 73.600
},
{
"type": "Redundancy",
"value": 7.366
},
{
"type": "CC(1/2)",
"value": 0.947
}
]
},
{
"resolution_limits": [1.410,1.350],
"number_observations": 1073,
"number_observations_unique": 141,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.397
},
{
"type": "R(meas)",
"value": 0.429
},
{
"type": "I/SigI",
"value": 4.900
},
{
"type": "Completeness",
"value": 73.800
},
{
"type": "Redundancy",
"value": 7.610
},
{
"type": "CC(1/2)",
"value": 0.906
}
]
},
{
"resolution_limits": [1.490,1.410],
"number_observations": 1096,
"number_observations_unique": 141,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.346
},
{
"type": "R(meas)",
"value": 0.374
},
{
"type": "I/SigI",
"value": 5.500
},
{
"type": "Completeness",
"value": 76.200
},
{
"type": "Redundancy",
"value": 7.773
},
{
"type": "CC(1/2)",
"value": 0.814
}
]
},
{
"resolution_limits": [1.580,1.490],
"number_observations": 1214,
"number_observations_unique": 148,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.224
},
{
"type": "R(meas)",
"value": 0.241
},
{
"type": "I/SigI",
"value": 7.730
},
{
"type": "Completeness",
"value": 77.900
},
{
"type": "Redundancy",
"value": 8.203
},
{
"type": "CC(1/2)",
"value": 0.968
}
]
},
{
"resolution_limits": [1.690,1.580],
"number_observations": 865,
"number_observations_unique": 126,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.193
},
{
"type": "R(meas)",
"value": 0.210
},
{
"type": "I/SigI",
"value": 6.810
},
{
"type": "Completeness",
"value": 76.800
},
{
"type": "Redundancy",
"value": 6.865
},
{
"type": "CC(1/2)",
"value": 0.985
}
]
},
{
"resolution_limits": [1.830,1.690],
"number_observations": 692,
"number_observations_unique": 110,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.237
},
{
"type": "R(meas)",
"value": 0.259
},
{
"type": "I/SigI",
"value": 6.480
},
{
"type": "Completeness",
"value": 72.800
},
{
"type": "Redundancy",
"value": 6.291
},
{
"type": "CC(1/2)",
"value": 0.934
}
]
},
{
"resolution_limits": [2.000,1.830],
"number_observations": 701,
"number_observations_unique": 105,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.174
},
{
"type": "R(meas)",
"value": 0.189
},
{
"type": "I/SigI",
"value": 8.550
},
{
"type": "Completeness",
"value": 75.500
},
{
"type": "Redundancy",
"value": 6.676
},
{
"type": "CC(1/2)",
"value": 0.985
}
]
},
{
"resolution_limits": [2.240,2.000],
"number_observations": 830,
"number_observations_unique": 109,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.170
},
{
"type": "R(meas)",
"value": 0.184
},
{
"type": "I/SigI",
"value": 9.850
},
{
"type": "Completeness",
"value": 77.300
},
{
"type": "Redundancy",
"value": 7.615
},
{
"type": "CC(1/2)",
"value": 0.984
}
]
},
{
"resolution_limits": [2.580,2.240],
"number_observations": 668,
"number_observations_unique": 89,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.134
},
{
"type": "R(meas)",
"value": 0.145
},
{
"type": "I/SigI",
"value": 10.650
},
{
"type": "Completeness",
"value": 70.100
},
{
"type": "Redundancy",
"value": 7.506
},
{
"type": "CC(1/2)",
"value": 0.993
}
]
},
{
"resolution_limits": [3.160,2.580],
"number_observations": 339,
"number_observations_unique": 62,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.126
},
{
"type": "R(meas)",
"value": 0.141
},
{
"type": "I/SigI",
"value": 9.100
},
{
"type": "Completeness",
"value": 66.000
},
{
"type": "Redundancy",
"value": 5.468
},
{
"type": "CC(1/2)",
"value": 0.989
}
]
},
{
"resolution_limits": [4.470,3.160],
"number_observations": 454,
"number_observations_unique": 68,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.110
},
{
"type": "R(meas)",
"value": 0.118
},
{
"type": "I/SigI",
"value": 13.430
},
{
"type": "Completeness",
"value": 73.100
},
{
"type": "Redundancy",
"value": 6.676
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
},
{
"resolution_limits": [7.180,4.470],
"number_observations": 147,
"number_observations_unique": 25,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.107
},
{
"type": "R(meas)",
"value": 0.113
},
{
"type": "I/SigI",
"value": 11.310
},
{
"type": "Completeness",
"value": 43.100
},
{
"type": "Redundancy",
"value": 5.880
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
}
]
}
|