Data quality metrics extracted from 5kkl.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": "99aaf7c2906e486b668df93847b45152",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 86.254,
    "b": 80.559,
    "c": 133.220,
    "alpha": 90.00,
    "beta": 107.42,
    "gamma": 90.00
  },
  "wavelengths": [0.97900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,2.94],
    "number_observations_unique": 36440,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.077
      },
      {
        "type": "R(pim)",
        "value": 0.032
      },
      {
        "type": "I/SigI",
        "value": 24.15
      },
      {
        "type": "Completeness",
        "value": 98.0
      },
      {
        "type": "Redundancy",
        "value": 6.5
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.00,2.94],
      "number_observations_unique": 1739,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.450
        },
        {
          "type": "I/SigI",
          "value": 1.36
        },
        {
          "type": "Completeness",
          "value": 94.7
        },
        {
          "type": "Redundancy",
          "value": 4.9
        }
      ]
    }
  ]

}
  

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


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