Data quality metrics extracted from 3k1r.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": "a1aa1d7f7dd74981ccca3823d53e1207",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 59.603,
    "b": 57.775,
    "c": 59.505,
    "alpha": 90.00,
    "beta": 104.63,
    "gamma": 90.00
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30.8,2.3],
    "number_observations": 61880,
    "number_observations_unique": 16268,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.086
      },
      {
        "type": "I/SigI",
        "value": 10.9
      },
      {
        "type": "Completeness",
        "value": 93.0
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.42,2.3],
      "number_observations_unique": 16268,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "I/SigI",
          "value": 10.9
        },
        {
          "type": "Completeness",
          "value": 93.0
        },
        {
          "type": "Redundancy",
          "value": 4
        }
      ]
    }
  ]

}
  

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


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