{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "f07a98182cbc02839dfeb95021858a0a",
"space_group_name": "P 31 2 1",
"unit_cell": {
"a": 141.414,
"b": 141.414,
"c": 186.502,
"alpha": 90.0,
"beta": 90.0,
"gamma": 120.0
},
"wavelengths": [0.97946],
"anisotropic_diffraction": false,
"overall_refln_statistics": {
"resolution_limits": [38.950,2.850],
"number_observations": 340963,
"number_observations_unique": 50807,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.116
},
{
"type": "R(meas)",
"value": 0.126
},
{
"type": "I/SigI",
"value": 12.180
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 6.711
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
"refln_shells": [
{
"resolution_limits": [2.920,2.850],
"number_observations": 25803,
"number_observations_unique": 3705,
"quality_factors": [
{
"type": "R(merge)",
"value": 1.287
},
{
"type": "R(meas)",
"value": 1.391
},
{
"type": "I/SigI",
"value": 1.610
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 6.964
},
{
"type": "CC(1/2)",
"value": 0.582
}
]
},
{
"resolution_limits": [3.000,2.920],
"number_observations": 25059,
"number_observations_unique": 3637,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.995
},
{
"type": "R(meas)",
"value": 1.077
},
{
"type": "I/SigI",
"value": 2.120
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 6.890
},
{
"type": "CC(1/2)",
"value": 0.690
}
]
},
{
"resolution_limits": [3.090,3.000],
"number_observations": 23883,
"number_observations_unique": 3500,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.799
},
{
"type": "R(meas)",
"value": 0.865
},
{
"type": "I/SigI",
"value": 2.610
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 6.824
},
{
"type": "CC(1/2)",
"value": 0.771
}
]
},
{
"resolution_limits": [3.190,3.090],
"number_observations": 22191,
"number_observations_unique": 3431,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.620
},
{
"type": "R(meas)",
"value": 0.675
},
{
"type": "I/SigI",
"value": 3.270
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 6.468
},
{
"type": "CC(1/2)",
"value": 0.835
}
]
},
{
"resolution_limits": [3.290,3.190],
"number_observations": 20083,
"number_observations_unique": 3347,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.440
},
{
"type": "R(meas)",
"value": 0.482
},
{
"type": "I/SigI",
"value": 4.210
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 6.000
},
{
"type": "CC(1/2)",
"value": 0.890
}
]
},
{
"resolution_limits": [3.410,3.290],
"number_observations": 23032,
"number_observations_unique": 3193,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.322
},
{
"type": "R(meas)",
"value": 0.347
},
{
"type": "I/SigI",
"value": 6.360
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 7.213
},
{
"type": "CC(1/2)",
"value": 0.961
}
]
},
{
"resolution_limits": [3.540,3.410],
"number_observations": 22346,
"number_observations_unique": 3119,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.256
},
{
"type": "R(meas)",
"value": 0.276
},
{
"type": "I/SigI",
"value": 7.750
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 7.164
},
{
"type": "CC(1/2)",
"value": 0.972
}
]
},
{
"resolution_limits": [3.680,3.540],
"number_observations": 21115,
"number_observations_unique": 2973,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.203
},
{
"type": "R(meas)",
"value": 0.219
},
{
"type": "I/SigI",
"value": 9.620
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 7.102
},
{
"type": "CC(1/2)",
"value": 0.980
}
]
},
{
"resolution_limits": [3.840,3.680],
"number_observations": 20344,
"number_observations_unique": 2904,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.151
},
{
"type": "R(meas)",
"value": 0.163
},
{
"type": "I/SigI",
"value": 12.350
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 7.006
},
{
"type": "CC(1/2)",
"value": 0.988
}
]
},
{
"resolution_limits": [4.030,3.840],
"number_observations": 19043,
"number_observations_unique": 2753,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.123
},
{
"type": "R(meas)",
"value": 0.133
},
{
"type": "I/SigI",
"value": 14.830
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 6.917
},
{
"type": "CC(1/2)",
"value": 0.991
}
]
},
{
"resolution_limits": [4.250,4.030],
"number_observations": 17854,
"number_observations_unique": 2622,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.099
},
{
"type": "R(meas)",
"value": 0.107
},
{
"type": "I/SigI",
"value": 17.440
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 6.809
},
{
"type": "CC(1/2)",
"value": 0.994
}
]
},
{
"resolution_limits": [4.510,4.250],
"number_observations": 16117,
"number_observations_unique": 2485,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.085
},
{
"type": "R(meas)",
"value": 0.092
},
{
"type": "I/SigI",
"value": 19.440
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 6.486
},
{
"type": "CC(1/2)",
"value": 0.995
}
]
},
{
"resolution_limits": [4.820,4.510],
"number_observations": 13408,
"number_observations_unique": 2338,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.073
},
{
"type": "R(meas)",
"value": 0.080
},
{
"type": "I/SigI",
"value": 20.030
},
{
"type": "Completeness",
"value": 99.700
},
{
"type": "Redundancy",
"value": 5.735
},
{
"type": "CC(1/2)",
"value": 0.995
}
]
},
{
"resolution_limits": [5.200,4.820],
"number_observations": 14917,
"number_observations_unique": 2195,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.074
},
{
"type": "R(meas)",
"value": 0.080
},
{
"type": "I/SigI",
"value": 22.560
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 6.796
},
{
"type": "CC(1/2)",
"value": 0.996
}
]
},
{
"resolution_limits": [5.700,5.200],
"number_observations": 13919,
"number_observations_unique": 2022,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.073
},
{
"type": "R(meas)",
"value": 0.079
},
{
"type": "I/SigI",
"value": 22.770
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 6.884
},
{
"type": "CC(1/2)",
"value": 0.996
}
]
},
{
"resolution_limits": [6.370,5.700],
"number_observations": 12506,
"number_observations_unique": 1837,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.069
},
{
"type": "R(meas)",
"value": 0.075
},
{
"type": "I/SigI",
"value": 23.430
},
{
"type": "Completeness",
"value": 100.000
},
{
"type": "Redundancy",
"value": 6.808
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
},
{
"resolution_limits": [7.360,6.370],
"number_observations": 10587,
"number_observations_unique": 1638,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.057
},
{
"type": "R(meas)",
"value": 0.062
},
{
"type": "I/SigI",
"value": 26.640
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 6.463
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
},
{
"resolution_limits": [9.010,7.360],
"number_observations": 8281,
"number_observations_unique": 1387,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.046
},
{
"type": "R(meas)",
"value": 0.051
},
{
"type": "I/SigI",
"value": 28.460
},
{
"type": "Completeness",
"value": 99.500
},
{
"type": "Redundancy",
"value": 5.970
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [12.750,9.010],
"number_observations": 6677,
"number_observations_unique": 1102,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.041
},
{
"type": "R(meas)",
"value": 0.045
},
{
"type": "I/SigI",
"value": 33.140
},
{
"type": "Completeness",
"value": 99.900
},
{
"type": "Redundancy",
"value": 6.059
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
},
{
"resolution_limits": [38.950,12.750],
"number_observations": 3798,
"number_observations_unique": 619,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.041
},
{
"type": "R(meas)",
"value": 0.045
},
{
"type": "I/SigI",
"value": 35.250
},
{
"type": "Completeness",
"value": 94.400
},
{
"type": "Redundancy",
"value": 6.136
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
}
]
}
|