Data quality metrics extracted from 3s8i.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": "9b025bc41c7e691b9a0a592745b63731",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 80.981,
    "b": 41.040,
    "c": 88.975,
    "alpha": 90.00,
    "beta": 107.62,
    "gamma": 90.00
  },
  "wavelengths": [1.54180,1.54178],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30.00,1.700],
    "number_observations_unique": 30254,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.043
      },
      {
        "type": "I/SigI",
        "value": 52.372
      },
      {
        "type": "Completeness",
        "value": 97.8
      },
      {
        "type": "Redundancy",
        "value": 6.9
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.73,1.70],
      "number_observations_unique": 1112,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.314
        },
        {
          "type": "I/SigI",
          "value": 7.74
        },
        {
          "type": "Completeness",
          "value": 73.4
        },
        {
          "type": "Redundancy",
          "value": 5.3
        }
      ]
    }
  ]

}
  

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


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