Data quality metrics extracted from 9qwl.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.3",
  "uuid": "023a085f25b65de9eafe21e3f87380c7",
  "space_group_name": "P 6",
  "unit_cell": {
    "a": 77.366,
    "b": 77.366,
    "c": 47.635,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.96770],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [22.44,1.95],
    "number_observations_unique": 248578,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.055
      },
      {
        "type": "R(meas)",
        "value": 0.0566
      },
      {
        "type": "R(pim)",
        "value": 0.0125
      },
      {
        "type": "I/SigI",
        "value": 35.10
      },
      {
        "type": "Completeness",
        "value": 99.64
      },
      {
        "type": "Redundancy",
        "value": 20
      },
      {
        "type": "CC(1/2)",
        "value": 1
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.02,1.95],
      "number_observations_unique": 26002,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.127
        },
        {
          "type": "R(meas)",
          "value": 1.0
        },
        {
          "type": "R(pim)",
          "value": 0.246
        },
        {
          "type": "I/SigI",
          "value": 3.28
        },
        {
          "type": "Completeness",
          "value": 99.58
        },
        {
          "type": "Redundancy",
          "value": 15
        },
        {
          "type": "CC(1/2)",
          "value": 0.943
        }
      ]
    }
  ]

}
  

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


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