Data quality metrics extracted from 1zzk.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": "445b2e95d740e358410476c2de5b9a93",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 51.848,
    "b": 30.876,
    "c": 42.413,
    "alpha": 90.00,
    "beta": 102.74,
    "gamma": 90.00
  },
  "wavelengths": [0.93300],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40,0.95],
    "number_observations_unique": 40192,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.057
      },
      {
        "type": "I/SigI",
        "value": 16.4
      },
      {
        "type": "Completeness",
        "value": 97.4
      },
      {
        "type": "Redundancy",
        "value": 2.4
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.00,0.95],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.17
        },
        {
          "type": "I/SigI",
          "value": 5.0
        },
        {
          "type": "Completeness",
          "value": 91.8
        }
      ]
    }
  ]

}
  

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


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