Data quality metrics extracted from 3khr.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": "9f93093382cecbf3c2197f1ec42e4216",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 52.477,
    "b": 53.019,
    "c": 99.858,
    "alpha": 81.76,
    "beta": 76.76,
    "gamma": 70.14
  },
  "wavelengths": [0.97914],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20.0,2.00],
    "number_observations_unique": 63173,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.075
      },
      {
        "type": "I/SigI",
        "value": 15.9
      },
      {
        "type": "Completeness",
        "value": 96.7
      },
      {
        "type": "Redundancy",
        "value": 4.0
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.05,2.00],
      "number_observations_unique": 4779,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.469
        },
        {
          "type": "I/SigI",
          "value": 3.3
        },
        {
          "type": "Completeness",
          "value": 96.3
        },
        {
          "type": "Redundancy",
          "value": 4.0
        }
      ]
    }
  ]

}
  

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


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