Data quality metrics extracted from 9q4k.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": "b029f4e630b4e2110334ca9708d92382",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 117.701,
    "b": 51.953,
    "c": 163.490,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.51,2.198],
    "number_observations_unique": 101211,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.336
      },
      {
        "type": "R(meas)",
        "value": 0.376
      },
      {
        "type": "R(pim)",
        "value": 0.167
      },
      {
        "type": "I/SigI",
        "value": 3.1
      },
      {
        "type": "Completeness",
        "value": 99.5
      },
      {
        "type": "Redundancy",
        "value": 4.8
      },
      {
        "type": "CC(1/2)",
        "value": 0.974
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.24,2.20],
      "number_observations_unique": 4880,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 4.945
        },
        {
          "type": "R(meas)",
          "value": 5.552
        },
        {
          "type": "R(pim)",
          "value": 2.478
        },
        {
          "type": "Completeness",
          "value": 93.7
        },
        {
          "type": "Redundancy",
          "value": 4.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.125
        }
      ]
    }
  ]

}
  

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


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