Data quality metrics extracted from 7khz.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": "3aa4a26ea7d9aa2448ab5fc8ea99c172",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 44.42,
    "b": 88.31,
    "c": 125.35,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97740],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [44.16,2.04],
    "number_observations_unique": 29653,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.05018
      },
      {
        "type": "I/SigI",
        "value": 11.63
      },
      {
        "type": "Completeness",
        "value": 98
      },
      {
        "type": "Redundancy",
        "value": 2.0
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.11,2.04],
      "number_observations_unique": 3027,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.2604
        },
        {
          "type": "I/SigI",
          "value": 3.13
        },
        {
          "type": "CC(1/2)",
          "value": 0.833
        }
      ]
    }
  ]

}
  

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


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