Data quality metrics extracted from 5mk3.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": "8ce2ca7830bd493ab9c9efa67e5100d0",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 66.436,
    "b": 70.835,
    "c": 79.291,
    "alpha": 90.54,
    "beta": 98.22,
    "gamma": 106.82
  },
  "wavelengths": [0.97620],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.92,2.0],
    "number_observations_unique": 88613,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.0567
      },
      {
        "type": "I/SigI",
        "value": 11.96
      },
      {
        "type": "Completeness",
        "value": 95.87
      },
      {
        "type": "Redundancy",
        "value": 2.2
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.071,2.0],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.228
        },
        {
          "type": "I/SigI",
          "value": 4.22
        },
        {
          "type": "Completeness",
          "value": 94.24
        },
        {
          "type": "Redundancy",
          "value": 2.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.949
        }
      ]
    }
  ]

}
  

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


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