Data quality metrics extracted from 8alu.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": "5184f76bc08c66fa4ec86f7ad5115ddc",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 80.43,
    "b": 27.05,
    "c": 61.89,
    "alpha": 90.000,
    "beta": 91.046,
    "gamma": 90.000
  },
  "wavelengths": [0.95000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.21,2.09],
    "number_observations_unique": 12330,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.046
      },
      {
        "type": "R(meas)",
        "value": 0.056
      },
      {
        "type": "R(pim)",
        "value": 0.031
      },
      {
        "type": "I/SigI",
        "value": 15.46
      },
      {
        "type": "Completeness",
        "value": 84.51
      },
      {
        "type": "Redundancy",
        "value": 2.9
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.17,2.09],
      "number_observations_unique": 340,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.555
        },
        {
          "type": "R(meas)",
          "value": 0.700
        },
        {
          "type": "R(pim)",
          "value": 0.418
        },
        {
          "type": "I/SigI",
          "value": 1.53
        },
        {
          "type": "Completeness",
          "value": 44
        },
        {
          "type": "Redundancy",
          "value": 2.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.751
        }
      ]
    }
  ]

}
  

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


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