Data quality metrics extracted from 9qwk.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": "d13be5f0e224ce834e2f344b32e2de76",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 82.233,
    "b": 83.652,
    "c": 180.130,
    "alpha": 91.85,
    "beta": 95.99,
    "gamma": 115.61
  },
  "wavelengths": [0.95370],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [89.24,2.27],
    "number_observations_unique": 194208,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.101
      },
      {
        "type": "R(meas)",
        "value": 0.119
      },
      {
        "type": "R(pim)",
        "value": 0.063
      },
      {
        "type": "I/SigI",
        "value": 14.6
      },
      {
        "type": "Completeness",
        "value": 98.52
      },
      {
        "type": "Redundancy",
        "value": 3.6
      },
      {
        "type": "CC(1/2)",
        "value": 0.963
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.31,2.27],
      "number_observations_unique": 9525,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.660
        },
        {
          "type": "R(meas)",
          "value": 1.943
        },
        {
          "type": "R(pim)",
          "value": 1.004
        },
        {
          "type": "I/SigI",
          "value": 0.8
        },
        {
          "type": "Completeness",
          "value": 96.77
        },
        {
          "type": "Redundancy",
          "value": 3.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.325
        }
      ]
    }
  ]

}
  

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


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