Data quality metrics extracted from 5gss.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": "2f99d7b5fc211a03a4c30e0b273053d9",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 78.336,
    "b": 89.228,
    "c": 68.728,
    "alpha": 90.0,
    "beta": 97.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.0,1.95],
    "number_observations_unique": 29652,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.0330000
      },
      {
        "type": "I/SigI",
        "value": 19.2
      },
      {
        "type": "Completeness",
        "value": 88
      },
      {
        "type": "Redundancy",
        "value": 2.1
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.0,1.95],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.1090000
        },
        {
          "type": "I/SigI",
          "value": 6.7
        },
        {
          "type": "Completeness",
          "value": 77
        }
      ]
    }
  ]

}
  

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


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