Data quality metrics extracted from 5k91.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": "17a05a10c7b0641372e4eb9a5256d806",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 51.146,
    "b": 54.697,
    "c": 94.266,
    "alpha": 99.06,
    "beta": 94.84,
    "gamma": 99.04
  },
  "wavelengths": [0.97625],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.3450,1.18],
    "number_observations_unique": 294532,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.06142
      },
      {
        "type": "I/SigI",
        "value": 6.71
      },
      {
        "type": "Completeness",
        "value": 90
      },
      {
        "type": "Redundancy",
        "value": 3.7
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.222,1.18],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.187
        },
        {
          "type": "I/SigI",
          "value": 0.98
        },
        {
          "type": "Completeness",
          "value": 87
        },
        {
          "type": "Redundancy",
          "value": 3.6
        }
      ]
    }
  ]

}
  

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


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