Data quality metrics extracted from 8g36.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": "9bf42b5f8d4cee6cacf3f30a8e7e3795",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 44.317,
    "b": 51.413,
    "c": 78.909,
    "alpha": 90.00,
    "beta": 92.47,
    "gamma": 90.00
  },
  "wavelengths": [0.95370],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [44.28,2.10],
    "number_observations": 142133,
    "number_observations_unique": 20827,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.417
      },
      {
        "type": "R(meas)",
        "value": 0.452
      },
      {
        "type": "R(pim)",
        "value": 0.172
      },
      {
        "type": "I/SigI",
        "value": 3.4
      },
      {
        "type": "Completeness",
        "value": 99.3
      },
      {
        "type": "Redundancy",
        "value": 6.8
      },
      {
        "type": "CC(1/2)",
        "value": 0.967
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.16,2.10],
      "number_observations": 10500,
      "number_observations_unique": 1594,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.915
        },
        {
          "type": "R(meas)",
          "value": 2.076
        },
        {
          "type": "R(pim)",
          "value": 0.792
        },
        {
          "type": "I/SigI",
          "value": 0.9
        },
        {
          "type": "Redundancy",
          "value": 6.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.409
        }
      ]
    }
  ]

}
  

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


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