Data quality metrics extracted from 7yk3.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": "51f705cea1eb73ea74321e8962e240d0",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 40.53,
    "b": 54.55,
    "c": 93.09,
    "alpha": 105.03,
    "beta": 93.10,
    "gamma": 102.69
  },
  "wavelengths": [0.97800],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [34.48,2.20],
    "number_observations": 103813,
    "number_observations_unique": 34943,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.110
      },
      {
        "type": "R(meas)",
        "value": 0.135
      },
      {
        "type": "R(pim)",
        "value": 0.077
      },
      {
        "type": "I/SigI",
        "value": 5.5
      },
      {
        "type": "Completeness",
        "value": 92.2
      },
      {
        "type": "Redundancy",
        "value": 3.0
      },
      {
        "type": "CC(1/2)",
        "value": 0.979
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.27,2.20],
      "number_observations": 9078,
      "number_observations_unique": 3045,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.649
        },
        {
          "type": "R(meas)",
          "value": 0.798
        },
        {
          "type": "R(pim)",
          "value": 0.455
        },
        {
          "type": "I/SigI",
          "value": 2.4
        },
        {
          "type": "Redundancy",
          "value": 3.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.606
        }
      ]
    }
  ]

}
  

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


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