Data quality metrics extracted from 4ck4.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": "45bdd27ec4509170a0cb54fb8cb8404c",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 37.148,
    "b": 49.031,
    "c": 49.053,
    "alpha": 69.75,
    "beta": 69.08,
    "gamma": 77.56
  },
  "wavelengths": [0.93200],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [15.00,1.12],
    "number_observations_unique": 116059,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.05
      },
      {
        "type": "I/SigI",
        "value": 9.40
      },
      {
        "type": "Completeness",
        "value": 92.3
      },
      {
        "type": "Redundancy",
        "value": 4
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.14,1.12],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.23
        },
        {
          "type": "I/SigI",
          "value": 3.70
        },
        {
          "type": "Completeness",
          "value": 89.4
        }
      ]
    }
  ]

}
  

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


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