Data quality metrics extracted from 5fdu.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": "50b4ab74296652f02d063e7aa6ce2ba6",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 209.65,
    "b": 448.09,
    "c": 623.38,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.98700],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
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    "number_observations": 8857225,
    "number_observations_unique": 1275870,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.157
      },
      {
        "type": "R(meas)",
        "value": 0.170
      },
      {
        "type": "I/SigI",
        "value": 11.610
      },
      {
        "type": "Completeness",
        "value": 99.600
      },
      {
        "type": "Redundancy",
        "value": 6.9
      }
    ]
  },
  "refln_shells": [
    {
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      "number_observations_unique": 93796,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.666
        },
        {
          "type": "R(meas)",
          "value": 1.810
        },
        {
          "type": "I/SigI",
          "value": 1.100
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [3.060,2.980],
      "number_observations": 650314,
      "number_observations_unique": 91789,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.166
        },
        {
          "type": "R(meas)",
          "value": 1.262
        },
        {
          "type": "I/SigI",
          "value": 1.700
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.150,3.060],
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      "number_observations_unique": 89336,
      "quality_factors": [
        {
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          "value": 0.828
        },
        {
          "type": "R(meas)",
          "value": 0.896
        },
        {
          "type": "I/SigI",
          "value": 2.420
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.240,3.150],
      "number_observations": 604481,
      "number_observations_unique": 86774,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.614
        },
        {
          "type": "R(meas)",
          "value": 0.665
        },
        {
          "type": "I/SigI",
          "value": 3.270
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.350,3.240],
      "number_observations": 563541,
      "number_observations_unique": 84166,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.469
        },
        {
          "type": "R(meas)",
          "value": 0.510
        },
        {
          "type": "I/SigI",
          "value": 4.190
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.470,3.350],
      "number_observations": 569042,
      "number_observations_unique": 81383,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.385
        },
        {
          "type": "R(meas)",
          "value": 0.417
        },
        {
          "type": "I/SigI",
          "value": 5.190
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.600,3.470],
      "number_observations": 549218,
      "number_observations_unique": 78554,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.316
        },
        {
          "type": "R(meas)",
          "value": 0.342
        },
        {
          "type": "I/SigI",
          "value": 6.310
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.740,3.600],
      "number_observations": 508760,
      "number_observations_unique": 75153,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.245
        },
        {
          "type": "R(meas)",
          "value": 0.266
        },
        {
          "type": "I/SigI",
          "value": 7.880
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [3.910,3.740],
      "number_observations": 519375,
      "number_observations_unique": 72521,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.195
        },
        {
          "type": "R(meas)",
          "value": 0.211
        },
        {
          "type": "I/SigI",
          "value": 9.980
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [4.100,3.910],
      "number_observations": 491212,
      "number_observations_unique": 69469,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.161
        },
        {
          "type": "R(meas)",
          "value": 0.174
        },
        {
          "type": "I/SigI",
          "value": 11.760
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [4.320,4.100],
      "number_observations": 446675,
      "number_observations_unique": 65966,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.132
        },
        {
          "type": "R(meas)",
          "value": 0.143
        },
        {
          "type": "I/SigI",
          "value": 13.670
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [4.590,4.320],
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      "number_observations_unique": 62523,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.109
        },
        {
          "type": "R(meas)",
          "value": 0.118
        },
        {
          "type": "I/SigI",
          "value": 16.440
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [4.900,4.590],
      "number_observations": 406093,
      "number_observations_unique": 58494,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "R(meas)",
          "value": 0.101
        },
        {
          "type": "I/SigI",
          "value": 18.570
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [5.290,4.900],
      "number_observations": 385438,
      "number_observations_unique": 54488,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "R(meas)",
          "value": 0.086
        },
        {
          "type": "I/SigI",
          "value": 21.370
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [5.800,5.290],
      "number_observations": 357472,
      "number_observations_unique": 50407,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "R(meas)",
          "value": 0.079
        },
        {
          "type": "I/SigI",
          "value": 23.150
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [6.480,5.800],
      "number_observations": 307994,
      "number_observations_unique": 45635,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "R(meas)",
          "value": 0.075
        },
        {
          "type": "I/SigI",
          "value": 23.680
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [7.490,6.480],
      "number_observations": 279961,
      "number_observations_unique": 40272,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "R(meas)",
          "value": 0.063
        },
        {
          "type": "I/SigI",
          "value": 27.760
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [9.170,7.490],
      "number_observations": 237597,
      "number_observations_unique": 33996,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "R(meas)",
          "value": 0.050
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        {
          "type": "I/SigI",
          "value": 33.850
        },
        {
          "type": "Completeness",
          "value": 98.700
        }
      ]
    },
    {
      "resolution_limits": [12.970,9.170],
      "number_observations": 178838,
      "number_observations_unique": 26563,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "R(meas)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 43.430
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [50,12.970],
      "number_observations": 97577,
      "number_observations_unique": 14585,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "R(meas)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 54.710
        },
        {
          "type": "Completeness",
          "value": 95.900
        }
      ]
    }
  ]

}
  

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


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