Data quality metrics extracted from 7jkr.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": "7a46b3047356f0eaa78c882351dc0d7f",
  "space_group_name": "P 32 2 1",
  "unit_cell": {
    "a": 99.328,
    "b": 99.328,
    "c": 134.029,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [86.02,2.64],
    "number_observations_unique": 23016,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.123
      },
      {
        "type": "R(pim)",
        "value": 0.052
      },
      {
        "type": "I/SigI",
        "value": 9.3
      },
      {
        "type": "Completeness",
        "value": 100
      },
      {
        "type": "Redundancy",
        "value": 6.4
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.69,2.64],
      "number_observations_unique": 1140,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.191
        },
        {
          "type": "R(pim)",
          "value": 0.938
        },
        {
          "type": "I/SigI",
          "value": 0.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.298
        }
      ]
    }
  ]

}
  

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


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