Data quality metrics extracted from 4ds8.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": "f181f98d005b4d810b3a9df7a21ecc45",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 39.745,
    "b": 69.723,
    "c": 82.887,
    "alpha": 90.00,
    "beta": 101.63,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.00,2.21],
    "number_observations_unique": 20350,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.096
      },
      {
        "type": "Completeness",
        "value": 91.26
      },
      {
        "type": "Redundancy",
        "value": 4.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.25,2.21],
      "number_observations_unique": 885,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.33
        },
        {
          "type": "Completeness",
          "value": 4.3
        },
        {
          "type": "Redundancy",
          "value": 3.7
        }
      ]
    }
  ]

}
  

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


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