Data quality metrics extracted from 8k4k.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": "ea5bff02d5dddf5519122c2c63f8eb95",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 82.143,
    "b": 117.304,
    "c": 41.559,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97957],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [33.91,1.70],
    "number_observations_unique": 44971,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.05728
      },
      {
        "type": "R(meas)",
        "value": 0.06011
      },
      {
        "type": "R(pim)",
        "value": 0.01784
      },
      {
        "type": "I/SigI",
        "value": 23.03
      },
      {
        "type": "Completeness",
        "value": 99.86
      },
      {
        "type": "Redundancy",
        "value": 9.3
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.762,1.7],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.2544
        },
        {
          "type": "R(meas)",
          "value": 0.2755
        },
        {
          "type": "R(pim)",
          "value": 0.1023
        },
        {
          "type": "I/SigI",
          "value": 3.83
        },
        {
          "type": "CC(1/2)",
          "value": 0.936
        }
      ]
    }
  ]

}
  

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


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