Data quality metrics extracted from 4wuo.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": "1ef83ef38d587f6104508d79818c710d",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
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    "b": 143.25,
    "c": 174.89,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91841],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
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    "number_observations_unique": 39957,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.072
      },
      {
        "type": "R(meas)",
        "value": 0.080
      },
      {
        "type": "I/SigI",
        "value": 17.230
      },
      {
        "type": "Completeness",
        "value": 99.600
      }
    ]
  },
  "refln_shells": [
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      "number_observations_unique": 2875,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.611
        },
        {
          "type": "R(meas)",
          "value": 0.682
        },
        {
          "type": "I/SigI",
          "value": 2.710
        },
        {
          "type": "Completeness",
          "value": 97.900
        }
      ]
    },
    {
      "resolution_limits": [2.160,2.100],
      "number_observations": 15006,
      "number_observations_unique": 2841,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.503
        },
        {
          "type": "R(meas)",
          "value": 0.559
        },
        {
          "type": "I/SigI",
          "value": 3.470
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.220,2.160],
      "number_observations": 14643,
      "number_observations_unique": 2774,
      "quality_factors": [
        {
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          "value": 0.405
        },
        {
          "type": "R(meas)",
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        },
        {
          "type": "I/SigI",
          "value": 4.290
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.290,2.220],
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      "number_observations_unique": 2700,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.347
        },
        {
          "type": "R(meas)",
          "value": 0.386
        },
        {
          "type": "I/SigI",
          "value": 5.160
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.290],
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      "number_observations_unique": 2620,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.291
        },
        {
          "type": "R(meas)",
          "value": 0.323
        },
        {
          "type": "I/SigI",
          "value": 5.950
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.450,2.370],
      "number_observations": 13287,
      "number_observations_unique": 2511,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.232
        },
        {
          "type": "R(meas)",
          "value": 0.258
        },
        {
          "type": "I/SigI",
          "value": 7.220
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.540,2.450],
      "number_observations": 12909,
      "number_observations_unique": 2454,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.197
        },
        {
          "type": "R(meas)",
          "value": 0.219
        },
        {
          "type": "I/SigI",
          "value": 8.410
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.650,2.540],
      "number_observations": 12448,
      "number_observations_unique": 2358,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.168
        },
        {
          "type": "R(meas)",
          "value": 0.187
        },
        {
          "type": "I/SigI",
          "value": 9.720
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.760,2.650],
      "number_observations": 11879,
      "number_observations_unique": 2250,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.129
        },
        {
          "type": "R(meas)",
          "value": 0.143
        },
        {
          "type": "I/SigI",
          "value": 12.490
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.760],
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      "number_observations_unique": 2182,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.095
        },
        {
          "type": "R(meas)",
          "value": 0.106
        },
        {
          "type": "I/SigI",
          "value": 15.810
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.060,2.900],
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      "number_observations_unique": 2068,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "R(meas)",
          "value": 0.084
        },
        {
          "type": "I/SigI",
          "value": 19.510
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.240,3.060],
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      "number_observations_unique": 1956,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "R(meas)",
          "value": 0.066
        },
        {
          "type": "I/SigI",
          "value": 24.260
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [3.470,3.240],
      "number_observations": 9662,
      "number_observations_unique": 1850,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "R(meas)",
          "value": 0.056
        },
        {
          "type": "I/SigI",
          "value": 29.550
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [3.740,3.470],
      "number_observations": 8856,
      "number_observations_unique": 1711,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "R(meas)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 35.830
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [4.100,3.740],
      "number_observations": 8242,
      "number_observations_unique": 1602,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "R(meas)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 40.000
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [4.580,4.100],
      "number_observations": 7435,
      "number_observations_unique": 1451,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(meas)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 44.960
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        {
          "type": "Completeness",
          "value": 99.700
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      ]
    },
    {
      "resolution_limits": [5.290,4.580],
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      "number_observations_unique": 1293,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "R(meas)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 46.070
        },
        {
          "type": "Completeness",
          "value": 99.700
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      ]
    },
    {
      "resolution_limits": [6.480,5.290],
      "number_observations": 5561,
      "number_observations_unique": 1111,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
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          "value": 0.034
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        {
          "type": "I/SigI",
          "value": 41.790
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        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [9.170,6.480],
      "number_observations": 4299,
      "number_observations_unique": 869,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "R(meas)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 48.200
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [30.0000,9.170],
      "number_observations": 2150,
      "number_observations_unique": 481,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.017
        },
        {
          "type": "R(meas)",
          "value": 0.020
        },
        {
          "type": "I/SigI",
          "value": 50.190
        },
        {
          "type": "Completeness",
          "value": 92.300
        }
      ]
    }
  ]

}
  

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


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