Data quality metrics extracted from 4s3i.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": "322a25225ed14cbbc220450e4517c545",
  "space_group_name": "P 1 2 1",
  "unit_cell": {
    "a": 82.502,
    "b": 65.474,
    "c": 88.900,
    "alpha": 90.00,
    "beta": 116.03,
    "gamma": 90.00
  },
  "wavelengths": [0.97600],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [79.886,1.946],
    "number_observations_unique": 60925,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.062
      },
      {
        "type": "I/SigI",
        "value": 38.35
      },
      {
        "type": "Completeness",
        "value": 100
      },
      {
        "type": "Redundancy",
        "value": 10.2
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.98,1.946],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.49
        },
        {
          "type": "I/SigI",
          "value": 2.88
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 9.7
        }
      ]
    }
  ]

}
  

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


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