Data quality metrics extracted from 1ksd.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": "d1dc534a98509050323999fe124f1fd5",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 89.251,
    "b": 83.924,
    "c": 60.878,
    "alpha": 90.00,
    "beta": 95.47,
    "gamma": 90.00
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30.0,1.60],
    "number_observations_unique": 57195,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.089
      },
      {
        "type": "I/SigI",
        "value": 19.6
      },
      {
        "type": "Completeness",
        "value": 97.0
      },
      {
        "type": "Redundancy",
        "value": 19.7
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.66,1.60],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.509
        },
        {
          "type": "I/SigI",
          "value": 3.6
        },
        {
          "type": "Completeness",
          "value": 92.4
        }
      ]
    }
  ]

}
  

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


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