Data quality metrics extracted from 7pej.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": "5de99816eb1c78b5e5fb4e97e4c79cf7",
  "space_group_name": "I 4",
  "unit_cell": {
    "a": 149.51,
    "b": 149.51,
    "c": 99.91,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91840],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [37.38,1.79],
    "number_observations_unique": 103063,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.09633
      },
      {
        "type": "R(meas)",
        "value": 0.1035
      },
      {
        "type": "R(pim)",
        "value": 0.03754
      },
      {
        "type": "I/SigI",
        "value": 13.11
      },
      {
        "type": "Completeness",
        "value": 99.77
      },
      {
        "type": "Redundancy",
        "value": 7.6
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.854,1.79],
      "number_observations_unique": 10149,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.437
        },
        {
          "type": "R(meas)",
          "value": 0.915
        },
        {
          "type": "R(pim)",
          "value": 0.9385
        },
        {
          "type": "I/SigI",
          "value": 0.99
        },
        {
          "type": "Completeness",
          "value": 98.26
        },
        {
          "type": "Redundancy",
          "value": 7.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.307
        }
      ]
    }
  ]

}
  

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


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