Data quality metrics extracted from 3kgr.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": "1ca7fa02cdb7f73d66cb3c431c9e89dc",
  "space_group_name": "P 32",
  "unit_cell": {
    "a": 69.395,
    "b": 69.395,
    "c": 54.258,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.03960],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [60.098,1.800],
    "number_observations_unique": 26097,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.067
      },
      {
        "type": "I/SigI",
        "value": 20.200
      },
      {
        "type": "Completeness",
        "value": 96.300
      },
      {
        "type": "Redundancy",
        "value": 5.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.90,1.80],
      "number_observations": 12152,
      "number_observations_unique": 3098,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.208
        },
        {
          "type": "I/SigI",
          "value": 3.5
        },
        {
          "type": "Completeness",
          "value": 78.40
        },
        {
          "type": "Redundancy",
          "value": 3.90
        }
      ]
    }
  ]

}
  

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


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