Data quality metrics extracted from 6s8s.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": "13843e872f5de7d714a0e1379a4db6fc",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 172.425,
    "b": 47.878,
    "c": 65.757,
    "alpha": 90.00,
    "beta": 96.34,
    "gamma": 90.00
  },
  "wavelengths": [0.97800],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [25.310,2.21],
    "number_observations_unique": 25958,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.104
      },
      {
        "type": "I/SigI",
        "value": 9.6
      },
      {
        "type": "Completeness",
        "value": 95.6
      },
      {
        "type": "Redundancy",
        "value": 2.9
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.25,2.21],
      "number_observations_unique": 961,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.467
        }
      ]
    }
  ]

}
  

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


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