Data quality metrics extracted from 8pak.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": "ed41f36add5006f0d29e3356022b3adf",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 48.244,
    "b": 75.872,
    "c": 91.742,
    "alpha": 90.000,
    "beta": 94.269,
    "gamma": 90.000
  },
  "wavelengths": [0.97628],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [58.42,1.42],
    "number_observations_unique": 121895,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.129
      },
      {
        "type": "R(meas)",
        "value": 0.142
      },
      {
        "type": "R(pim)",
        "value": 0.057
      },
      {
        "type": "I/SigI",
        "value": 6.9
      },
      {
        "type": "Completeness",
        "value": 97.89
      },
      {
        "type": "Redundancy",
        "value": 6.4
      },
      {
        "type": "CC(1/2)",
        "value": 0.993
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.44,1.42],
      "number_observations_unique": 5872,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.877
        },
        {
          "type": "R(meas)",
          "value": 2.035
        },
        {
          "type": "R(pim)",
          "value": 0.776
        },
        {
          "type": "I/SigI",
          "value": 0.5
        },
        {
          "type": "Completeness",
          "value": 95.59
        },
        {
          "type": "Redundancy",
          "value": 7
        },
        {
          "type": "CC(1/2)",
          "value": 0.343
        }
      ]
    }
  ]

}
  

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


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