Data quality metrics extracted from 5k3i.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": "9dd53d6585469f207e8ce785d348cc68",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 152.339,
    "b": 141.501,
    "c": 154.968,
    "alpha": 90.00,
    "beta": 116.76,
    "gamma": 90.00
  },
  "wavelengths": [0.97870],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [38.736,2.63],
    "number_observations_unique": 163296,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.14
      },
      {
        "type": "I/SigI",
        "value": 8.4
      },
      {
        "type": "Completeness",
        "value": 100
      },
      {
        "type": "Redundancy",
        "value": 3.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.78,2.63],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.61
        },
        {
          "type": "I/SigI",
          "value": 0.70
        },
        {
          "type": "Completeness",
          "value": 98.3
        },
        {
          "type": "Redundancy",
          "value": 3.8
        }
      ]
    }
  ]

}
  

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


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