Data quality metrics extracted from 3kus.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": "1c4df7c6e9374acd3b7ff2834e24a4ba",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 26.396,
    "b": 31.610,
    "c": 48.214,
    "alpha": 100.12,
    "beta": 92.26,
    "gamma": 98.90
  },
  "wavelengths": [0.99500],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,1.40],
    "number_observations_unique": 27147,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.036
      },
      {
        "type": "I/SigI",
        "value": 33.1
      },
      {
        "type": "Completeness",
        "value": 95.9
      },
      {
        "type": "Redundancy",
        "value": 3.9
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.42,1.40],
      "number_observations_unique": 1857,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.240
        },
        {
          "type": "I/SigI",
          "value": 4.0
        },
        {
          "type": "Completeness",
          "value": 90.2
        },
        {
          "type": "Redundancy",
          "value": 3.5
        }
      ]
    }
  ]

}
  

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


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