Data quality metrics extracted from 9k4q.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": "3dd2781fd89d8ca245bcd9a59098355d",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 30.643,
    "b": 93.272,
    "c": 31.779,
    "alpha": 90.00,
    "beta": 118.72,
    "gamma": 90.00
  },
  "wavelengths": [1.54184],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [27.87,2.0],
    "number_observations_unique": 10526,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.03454
      },
      {
        "type": "I/SigI",
        "value": 21.00
      },
      {
        "type": "Completeness",
        "value": 99.44
      },
      {
        "type": "Redundancy",
        "value": 3.0
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.072,2.0],
      "number_observations_unique": 1024,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.1201
        }
      ]
    }
  ]

}
  

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


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