Data quality metrics extracted from 2qce.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": "93d9437420b4ab1eff587333cda2cc21",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 77.224,
    "b": 116.912,
    "c": 61.965,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [34.8,1.42],
    "number_observations_unique": 45102,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.079
      },
      {
        "type": "I/SigI",
        "value": 21.0
      },
      {
        "type": "Completeness",
        "value": 84.4
      },
      {
        "type": "Redundancy",
        "value": 6.7
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.47,1.42],
      "number_observations_unique": 1381,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.263
        },
        {
          "type": "I/SigI",
          "value": 1.7
        },
        {
          "type": "Completeness",
          "value": 26.3
        },
        {
          "type": "Redundancy",
          "value": 2.4
        }
      ]
    }
  ]

}
  

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


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