Data quality metrics extracted from 2wkk.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": "7875f2392aa726b4b0f47c1713fffd4d",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 66.21,
    "b": 80.62,
    "c": 120.63,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.30,1.50],
    "number_observations_unique": 17766,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.07
      },
      {
        "type": "I/SigI",
        "value": 23.08
      },
      {
        "type": "Completeness",
        "value": 99.7
      },
      {
        "type": "Redundancy",
        "value": 12.68
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.60,1.50],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.79
        },
        {
          "type": "I/SigI",
          "value": 2.74
        },
        {
          "type": "Completeness",
          "value": 98.3
        },
        {
          "type": "Redundancy",
          "value": 8.17
        }
      ]
    }
  ]

}
  

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


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