{
"mxlims_type": "ReflectionSet",
"version": "0.2.2",
"uuid": "299896d1e6f2f11541225d1390bc7eee",
"space_group_name": "P 21 21 2",
"unit_cell": {
"a": 52.53,
"b": 71.55,
"c": 32.13,
"alpha": 90.0,
"beta": 90.0,
"gamma": 90.0
},
"wavelengths": [1.54180],
"anisotropic_diffraction": false,
"overall_refln_statistics": {
"resolution_limits": [35.775,1.360],
"number_observations": 83854,
"number_observations_unique": 24096,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.022
},
{
"type": "R(meas)",
"value": 0.025
},
{
"type": "I/SigI",
"value": 32.150
},
{
"type": "Completeness",
"value": 90.000
},
{
"type": "Redundancy",
"value": 3.480
},
{
"type": "CC(1/2)",
"value": 1.000
}
]
},
"refln_shells": [
{
"resolution_limits": [1.400,1.360],
"number_observations": 2118,
"number_observations_unique": 1081,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.148
},
{
"type": "R(meas)",
"value": 0.193
},
{
"type": "I/SigI",
"value": 4.710
},
{
"type": "Completeness",
"value": 55.100
},
{
"type": "Redundancy",
"value": 1.959
},
{
"type": "CC(1/2)",
"value": 0.952
}
]
},
{
"resolution_limits": [1.430,1.400],
"number_observations": 3297,
"number_observations_unique": 1359,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.115
},
{
"type": "R(meas)",
"value": 0.145
},
{
"type": "I/SigI",
"value": 7.260
},
{
"type": "Completeness",
"value": 71.400
},
{
"type": "Redundancy",
"value": 2.426
},
{
"type": "CC(1/2)",
"value": 0.970
}
]
},
{
"resolution_limits": [1.480,1.430],
"number_observations": 3876,
"number_observations_unique": 1460,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.092
},
{
"type": "R(meas)",
"value": 0.114
},
{
"type": "I/SigI",
"value": 9.130
},
{
"type": "Completeness",
"value": 79.800
},
{
"type": "Redundancy",
"value": 2.655
},
{
"type": "CC(1/2)",
"value": 0.986
}
]
},
{
"resolution_limits": [1.520,1.480],
"number_observations": 4315,
"number_observations_unique": 1518,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.080
},
{
"type": "R(meas)",
"value": 0.098
},
{
"type": "I/SigI",
"value": 11.630
},
{
"type": "Completeness",
"value": 84.900
},
{
"type": "Redundancy",
"value": 2.843
},
{
"type": "CC(1/2)",
"value": 0.990
}
]
},
{
"resolution_limits": [1.570,1.520],
"number_observations": 4585,
"number_observations_unique": 1543,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.064
},
{
"type": "R(meas)",
"value": 0.078
},
{
"type": "I/SigI",
"value": 14.620
},
{
"type": "Completeness",
"value": 88.800
},
{
"type": "Redundancy",
"value": 2.971
},
{
"type": "CC(1/2)",
"value": 0.994
}
]
},
{
"resolution_limits": [1.630,1.570],
"number_observations": 4863,
"number_observations_unique": 1583,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.055
},
{
"type": "R(meas)",
"value": 0.066
},
{
"type": "I/SigI",
"value": 17.590
},
{
"type": "Completeness",
"value": 92.600
},
{
"type": "Redundancy",
"value": 3.072
},
{
"type": "CC(1/2)",
"value": 0.996
}
]
},
{
"resolution_limits": [1.690,1.630],
"number_observations": 4861,
"number_observations_unique": 1538,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.047
},
{
"type": "R(meas)",
"value": 0.057
},
{
"type": "I/SigI",
"value": 20.660
},
{
"type": "Completeness",
"value": 94.500
},
{
"type": "Redundancy",
"value": 3.161
},
{
"type": "CC(1/2)",
"value": 0.997
}
]
},
{
"resolution_limits": [1.760,1.690],
"number_observations": 4820,
"number_observations_unique": 1493,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.042
},
{
"type": "R(meas)",
"value": 0.050
},
{
"type": "I/SigI",
"value": 23.330
},
{
"type": "Completeness",
"value": 95.800
},
{
"type": "Redundancy",
"value": 3.228
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [1.830,1.760],
"number_observations": 4817,
"number_observations_unique": 1461,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.036
},
{
"type": "R(meas)",
"value": 0.042
},
{
"type": "I/SigI",
"value": 27.030
},
{
"type": "Completeness",
"value": 96.800
},
{
"type": "Redundancy",
"value": 3.297
},
{
"type": "CC(1/2)",
"value": 0.998
}
]
},
{
"resolution_limits": [1.920,1.830],
"number_observations": 4853,
"number_observations_unique": 1450,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.031
},
{
"type": "R(meas)",
"value": 0.037
},
{
"type": "I/SigI",
"value": 32.200
},
{
"type": "Completeness",
"value": 98.900
},
{
"type": "Redundancy",
"value": 3.347
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [2.030,1.920],
"number_observations": 4587,
"number_observations_unique": 1350,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.026
},
{
"type": "R(meas)",
"value": 0.031
},
{
"type": "I/SigI",
"value": 38.060
},
{
"type": "Completeness",
"value": 98.600
},
{
"type": "Redundancy",
"value": 3.398
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [2.150,2.030],
"number_observations": 4497,
"number_observations_unique": 1314,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.025
},
{
"type": "R(meas)",
"value": 0.029
},
{
"type": "I/SigI",
"value": 41.800
},
{
"type": "Completeness",
"value": 99.200
},
{
"type": "Redundancy",
"value": 3.422
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [2.300,2.150],
"number_observations": 4225,
"number_observations_unique": 1223,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.023
},
{
"type": "R(meas)",
"value": 0.027
},
{
"type": "I/SigI",
"value": 46.180
},
{
"type": "Completeness",
"value": 99.100
},
{
"type": "Redundancy",
"value": 3.455
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [2.480,2.300],
"number_observations": 4065,
"number_observations_unique": 1144,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.021
},
{
"type": "R(meas)",
"value": 0.025
},
{
"type": "I/SigI",
"value": 48.760
},
{
"type": "Completeness",
"value": 99.400
},
{
"type": "Redundancy",
"value": 3.553
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [2.720,2.480],
"number_observations": 3976,
"number_observations_unique": 1057,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.021
},
{
"type": "R(meas)",
"value": 0.024
},
{
"type": "I/SigI",
"value": 52.400
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 3.762
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [3.040,2.720],
"number_observations": 4149,
"number_observations_unique": 969,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.020
},
{
"type": "R(meas)",
"value": 0.023
},
{
"type": "I/SigI",
"value": 59.570
},
{
"type": "Completeness",
"value": 99.300
},
{
"type": "Redundancy",
"value": 4.282
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [3.510,3.040],
"number_observations": 5097,
"number_observations_unique": 859,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.020
},
{
"type": "R(meas)",
"value": 0.022
},
{
"type": "I/SigI",
"value": 72.160
},
{
"type": "Completeness",
"value": 99.400
},
{
"type": "Redundancy",
"value": 5.934
},
{
"type": "CC(1/2)",
"value": 1.000
}
]
},
{
"resolution_limits": [4.300,3.510],
"number_observations": 4997,
"number_observations_unique": 745,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.019
},
{
"type": "R(meas)",
"value": 0.020
},
{
"type": "I/SigI",
"value": 80.330
},
{
"type": "Completeness",
"value": 99.700
},
{
"type": "Redundancy",
"value": 6.707
},
{
"type": "CC(1/2)",
"value": 1.000
}
]
},
{
"resolution_limits": [6.080,4.300],
"number_observations": 3848,
"number_observations_unique": 600,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.018
},
{
"type": "R(meas)",
"value": 0.020
},
{
"type": "I/SigI",
"value": 77.700
},
{
"type": "Completeness",
"value": 99.800
},
{
"type": "Redundancy",
"value": 6.413
},
{
"type": "CC(1/2)",
"value": 0.999
}
]
},
{
"resolution_limits": [35.775,6.080],
"number_observations": 2008,
"number_observations_unique": 349,
"quality_factors": [
{
"type": "R(merge)",
"value": 0.020
},
{
"type": "R(meas)",
"value": 0.022
},
{
"type": "I/SigI",
"value": 73.100
},
{
"type": "Completeness",
"value": 97.200
},
{
"type": "Redundancy",
"value": 5.754
},
{
"type": "CC(1/2)",
"value": 1.000
}
]
}
]
}
|