Data quality metrics extracted from 8k6d.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": "e91aecc84a8d3103a0aef2b307657052",
  "space_group_name": "I 1 2 1",
  "unit_cell": {
    "a": 51.571,
    "b": 81.354,
    "c": 89.567,
    "alpha": 90.000,
    "beta": 97.303,
    "gamma": 90.000
  },
  "wavelengths": [1.54100],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30,1.65],
    "number_observations_unique": 44111,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.05714
      },
      {
        "type": "R(meas)",
        "value": 0.05971
      },
      {
        "type": "R(pim)",
        "value": 0.01704
      },
      {
        "type": "I/SigI",
        "value": 33.21
      },
      {
        "type": "Completeness",
        "value": 99.98
      },
      {
        "type": "Redundancy",
        "value": 10.5
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.709,1.65],
      "number_observations_unique": 4387,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.2446
        },
        {
          "type": "R(meas)",
          "value": 0.2658
        },
        {
          "type": "R(pim)",
          "value": 0.1029
        },
        {
          "type": "I/SigI",
          "value": 6.49
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 6.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.976
        }
      ]
    }
  ]

}
  

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


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