Data quality metrics extracted from 7kql.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": "d58bbf662d5cd8f3eb7f7eeacc98c4bd",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 66.105,
    "b": 63.856,
    "c": 66.407,
    "alpha": 90.000,
    "beta": 94.254,
    "gamma": 90.000
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.56,1.49],
    "number_observations_unique": 88986,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.05611
      },
      {
        "type": "R(meas)",
        "value": 0.06776
      },
      {
        "type": "R(pim)",
        "value": 0.03752
      },
      {
        "type": "I/SigI",
        "value": 13.01
      },
      {
        "type": "Completeness",
        "value": 98.74
      },
      {
        "type": "Redundancy",
        "value": 3.2
      },
      {
        "type": "CC(1/2)",
        "value": 0.99
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.543,1.49],
      "number_observations_unique": 8955,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.4747
        },
        {
          "type": "R(meas)",
          "value": 0.5676
        },
        {
          "type": "R(pim)",
          "value": 0.3076
        },
        {
          "type": "I/SigI",
          "value": 2.33
        },
        {
          "type": "Completeness",
          "value": 99.62
        },
        {
          "type": "Redundancy",
          "value": 3.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.884
        }
      ]
    }
  ]

}
  

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


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