Data quality metrics extracted from 1kzz.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": "2c400cbdbf7426d2d80f22ab1e470189",
  "space_group_name": "P 3 2 1",
  "unit_cell": {
    "a": 82.5,
    "b": 82.5,
    "c": 77.9,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.92000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.,3.5],
    "number_observations_unique": 4111,
    "quality_factors": [
      {
        "type": "Completeness",
        "value": 100
      },
      {
        "type": "Redundancy",
        "value": 5.1
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.61,3.50],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.3210000
        },
        {
          "type": "Completeness",
          "value": 99.9
        }
      ]
    }
  ]

}
  

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


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