Data quality metrics extracted from 4k2b.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": "4e5f9016e602661fd889d44358828cc2",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 50.240,
    "b": 106.455,
    "c": 98.646,
    "alpha": 90.00,
    "beta": 96.21,
    "gamma": 90.00
  },
  "wavelengths": [0.98066],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30.000,2.300],
    "number_observations_unique": 45198,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.08400
      },
      {
        "type": "I/SigI",
        "value": 8.7000
      },
      {
        "type": "Completeness",
        "value": 98.4
      },
      {
        "type": "Redundancy",
        "value": 7.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.38,2.30],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.29400
        },
        {
          "type": "I/SigI",
          "value": 4.310
        },
        {
          "type": "Completeness",
          "value": 85.1
        },
        {
          "type": "Redundancy",
          "value": 5.90
        }
      ]
    }
  ]

}
  

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


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