Data quality metrics extracted from 5kcp.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": "fe68bcdb03a7a494ee1401c7b71f9512",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 44.44,
    "b": 51.59,
    "c": 92.56,
    "alpha": 91.87,
    "beta": 103.06,
    "gamma": 110.33
  },
  "wavelengths": [1.03320],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [19.4,1.10],
    "number_observations_unique": 270420,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.061
      },
      {
        "type": "I/SigI",
        "value": 15.5
      },
      {
        "type": "Completeness",
        "value": 89.3
      },
      {
        "type": "Redundancy",
        "value": 5.52
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.14,1.10],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.185
        },
        {
          "type": "I/SigI",
          "value": 5.1
        },
        {
          "type": "Completeness",
          "value": 56.7
        },
        {
          "type": "Redundancy",
          "value": 3.5
        }
      ]
    }
  ]

}
  

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


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