Data quality metrics extracted from 5wnv.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "8fdbc5edfd673f12ed79e2710739dd79",
  "space_group_name": "P 41 21 2",
  "unit_cell": {
    "a": 400.0,
    "b": 400.0,
    "c": 173.0,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.98000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
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    "number_observations": 31531631,
    "number_observations_unique": 296028,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.570
      },
      {
        "type": "R(meas)",
        "value": 0.573
      },
      {
        "type": "I/SigI",
        "value": 14.440
      },
      {
        "type": "Completeness",
        "value": 98.300
      },
      {
        "type": "Redundancy",
        "value": 106.516
      },
      {
        "type": "CC(1/2)",
        "value": 1.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.990,2.920],
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      "number_observations_unique": 17704,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 8.452
        },
        {
          "type": "R(meas)",
          "value": 8.490
        },
        {
          "type": "I/SigI",
          "value": 0.210
        },
        {
          "type": "Completeness",
          "value": 80.100
        },
        {
          "type": "Redundancy",
          "value": 70.208
        },
        {
          "type": "CC(1/2)",
          "value": 0.289
        }
      ]
    },
    {
      "resolution_limits": [3.070,2.990],
      "number_observations": 2133017,
      "number_observations_unique": 21311,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 6.347
        },
        {
          "type": "R(meas)",
          "value": 6.375
        },
        {
          "type": "I/SigI",
          "value": 0.580
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 100.090
        },
        {
          "type": "CC(1/2)",
          "value": 0.477
        }
      ]
    },
    {
      "resolution_limits": [3.160,3.070],
      "number_observations": 2381794,
      "number_observations_unique": 20891,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 4.789
        },
        {
          "type": "R(meas)",
          "value": 4.811
        },
        {
          "type": "I/SigI",
          "value": 0.960
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 114.011
        },
        {
          "type": "CC(1/2)",
          "value": 0.593
        }
      ]
    },
    {
      "resolution_limits": [3.260,3.160],
      "number_observations": 2305421,
      "number_observations_unique": 20363,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 3.629
        },
        {
          "type": "R(meas)",
          "value": 3.647
        },
        {
          "type": "I/SigI",
          "value": 1.320
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 113.216
        },
        {
          "type": "CC(1/2)",
          "value": 0.686
        }
      ]
    },
    {
      "resolution_limits": [3.370,3.260],
      "number_observations": 2204689,
      "number_observations_unique": 19699,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.357
        },
        {
          "type": "R(meas)",
          "value": 2.368
        },
        {
          "type": "I/SigI",
          "value": 1.770
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 111.919
        },
        {
          "type": "CC(1/2)",
          "value": 0.771
        }
      ]
    },
    {
      "resolution_limits": [3.490,3.370],
      "number_observations": 2089456,
      "number_observations_unique": 19076,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.723
        },
        {
          "type": "R(meas)",
          "value": 1.731
        },
        {
          "type": "I/SigI",
          "value": 2.390
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 109.533
        },
        {
          "type": "CC(1/2)",
          "value": 0.894
        }
      ]
    },
    {
      "resolution_limits": [3.620,3.490],
      "number_observations": 1891006,
      "number_observations_unique": 18411,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.299
        },
        {
          "type": "R(meas)",
          "value": 1.305
        },
        {
          "type": "I/SigI",
          "value": 3.840
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 102.711
        },
        {
          "type": "CC(1/2)",
          "value": 0.940
        }
      ]
    },
    {
      "resolution_limits": [3.770,3.620],
      "number_observations": 2028754,
      "number_observations_unique": 17792,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.971
        },
        {
          "type": "R(meas)",
          "value": 0.976
        },
        {
          "type": "I/SigI",
          "value": 5.610
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 114.026
        },
        {
          "type": "CC(1/2)",
          "value": 0.969
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      ]
    },
    {
      "resolution_limits": [3.930,3.770],
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      "quality_factors": [
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          "value": 0.697
        },
        {
          "type": "R(meas)",
          "value": 0.700
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        {
          "type": "I/SigI",
          "value": 7.820
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 112.824
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [4.130,3.930],
      "number_observations": 1810706,
      "number_observations_unique": 16320,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.523
        },
        {
          "type": "R(meas)",
          "value": 0.525
        },
        {
          "type": "I/SigI",
          "value": 10.760
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 110.950
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [4.350,4.130],
      "number_observations": 1662659,
      "number_observations_unique": 15545,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.402
        },
        {
          "type": "R(meas)",
          "value": 0.404
        },
        {
          "type": "I/SigI",
          "value": 14.710
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 106.958
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [4.610,4.350],
      "number_observations": 1550993,
      "number_observations_unique": 14679,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.314
        },
        {
          "type": "R(meas)",
          "value": 0.316
        },
        {
          "type": "I/SigI",
          "value": 20.040
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        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 105.661
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
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      ]
    },
    {
      "resolution_limits": [4.930,4.610],
      "number_observations": 1567535,
      "number_observations_unique": 13895,
      "quality_factors": [
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          "value": 0.257
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        {
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        {
          "type": "I/SigI",
          "value": 25.100
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        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 112.813
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        {
          "type": "CC(1/2)",
          "value": 0.998
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      ]
    },
    {
      "resolution_limits": [5.330,4.930],
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      "number_observations_unique": 12933,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.167
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        {
          "type": "R(meas)",
          "value": 0.168
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        {
          "type": "I/SigI",
          "value": 30.280
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 111.520
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        {
          "type": "CC(1/2)",
          "value": 0.999
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      ]
    },
    {
      "resolution_limits": [5.830,5.330],
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      "number_observations_unique": 11866,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.110
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        {
          "type": "R(meas)",
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        {
          "type": "I/SigI",
          "value": 36.190
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        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
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        {
          "type": "CC(1/2)",
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      ]
    },
    {
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      "number_observations_unique": 10836,
      "quality_factors": [
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          "type": "R(merge)",
          "value": 0.064
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        {
          "type": "R(meas)",
          "value": 0.064
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        {
          "type": "I/SigI",
          "value": 51.350
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        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 110.952
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
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      ]
    },
    {
      "resolution_limits": [7.530,6.520],
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      "number_observations_unique": 9631,
      "quality_factors": [
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          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "R(meas)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 67.130
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 110.222
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
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      ]
    },
    {
      "resolution_limits": [9.220,7.530],
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      "quality_factors": [
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          "type": "I/SigI",
          "value": 99.350
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          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 100.041
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [13.050,9.220],
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      "number_observations_unique": 6412,
      "quality_factors": [
        {
          "type": "I/SigI",
          "value": 122.240
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 103.177
        }
      ]
    },
    {
      "resolution_limits": [39.801,13.050],
      "number_observations": 317326,
      "number_observations_unique": 3516,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 94.400
        },
        {
          "type": "Redundancy",
          "value": 90.252
        }
      ]
    }
  ]

}
  

Table 1 generated from MXLIMS-JSON (via JavaScript):


Binned data generated from MXLIMS-JSON (via JavaScript):