Data quality metrics extracted from 6s4s.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": "c5f91ca0acd3b335d62136740a04825f",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 333.321,
    "b": 95.118,
    "c": 83.846,
    "alpha": 90.00,
    "beta": 90.33,
    "gamma": 90.00
  },
  "wavelengths": [0.97860],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.56,2.15],
    "number_observations_unique": 142267,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.1147
      },
      {
        "type": "I/SigI",
        "value": 12.98
      },
      {
        "type": "Completeness",
        "value": 99.82
      },
      {
        "type": "Redundancy",
        "value": 6.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.227,2.15],
      "number_observations_unique": 14110,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.9802
        },
        {
          "type": "I/SigI",
          "value": 2.08
        },
        {
          "type": "Completeness",
          "value": 99.89
        },
        {
          "type": "Redundancy",
          "value": 6.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}
  

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


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