Data quality metrics extracted from 8dka.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": "7da3b3369d60e9047e3e622dd6e9f96b",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 36.438,
    "b": 51.847,
    "c": 81.828,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.07200],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [43.8,1.9],
    "number_observations_unique": 12772,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.1146
      },
      {
        "type": "R(meas)",
        "value": 0.124
      },
      {
        "type": "R(pim)",
        "value": 0.04693
      },
      {
        "type": "I/SigI",
        "value": 15.46
      },
      {
        "type": "Completeness",
        "value": 99.95
      },
      {
        "type": "Redundancy",
        "value": 7.0
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.968,1.9],
      "number_observations_unique": 1230,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.8869
        },
        {
          "type": "R(meas)",
          "value": 0.9574
        },
        {
          "type": "R(pim)",
          "value": 0.3571
        },
        {
          "type": "I/SigI",
          "value": 3.17
        },
        {
          "type": "Completeness",
          "value": 99.92
        },
        {
          "type": "Redundancy",
          "value": 7.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.804
        }
      ]
    }
  ]

}
  

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


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