Data quality metrics extracted from 4bsq.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": "f0ed9b688d8952cd5085165af98e4003",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 74.34,
    "b": 66.79,
    "c": 53.73,
    "alpha": 90.0,
    "beta": 113.1,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.45,1.96],
    "number_observations_unique": 16810,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.08
      },
      {
        "type": "I/SigI",
        "value": 14.83
      },
      {
        "type": "Completeness",
        "value": 96.1
      },
      {
        "type": "Redundancy",
        "value": 3.79
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.08,1.96],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.44
        },
        {
          "type": "I/SigI",
          "value": 4.28
        },
        {
          "type": "Completeness",
          "value": 88.0
        },
        {
          "type": "Redundancy",
          "value": 3.61
        }
      ]
    }
  ]

}
  

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


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