Data quality metrics extracted from 8rlu.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": "2be51af8f96e831c0dab947a49dcea07",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 81.417,
    "b": 147.845,
    "c": 91.908,
    "alpha": 90.000,
    "beta": 99.026,
    "gamma": 90.000
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [65.51,2.35],
    "number_observations_unique": 88665,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.159
      },
      {
        "type": "R(pim)",
        "value": 0.065
      },
      {
        "type": "I/SigI",
        "value": 9.3
      },
      {
        "type": "Completeness",
        "value": 99.4
      },
      {
        "type": "Redundancy",
        "value": 6.9
      },
      {
        "type": "CC(1/2)",
        "value": 0.992
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.39,2.35],
      "number_observations_unique": 3947,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.606
        },
        {
          "type": "R(pim)",
          "value": 0.758
        },
        {
          "type": "I/SigI",
          "value": 0.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.521
        }
      ]
    }
  ]

}
  

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


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