Data quality metrics extracted from 9ck2.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": "77e81aac1107e70c917fa41df6408b89",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 42.871,
    "b": 60.569,
    "c": 44.292,
    "alpha": 90.000,
    "beta": 116.593,
    "gamma": 90.000
  },
  "wavelengths": [0.97741],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [33.15,1.71],
    "number_observations_unique": 21885,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.025
      },
      {
        "type": "R(meas)",
        "value": 0.036
      },
      {
        "type": "R(pim)",
        "value": 0.025
      },
      {
        "type": "I/SigI",
        "value": 13.2
      },
      {
        "type": "Completeness",
        "value": 99.6
      },
      {
        "type": "Redundancy",
        "value": 1.9
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.77,1.71],
      "number_observations_unique": 2191,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.158
        },
        {
          "type": "R(meas)",
          "value": 0.223
        },
        {
          "type": "R(pim)",
          "value": 0.158
        },
        {
          "type": "I/SigI",
          "value": 3.5
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 1.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.964
        }
      ]
    }
  ]

}
  

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


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