Data quality metrics extracted from 12kh.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": "42406eacf6d53328d372302d502482ae",
  "space_group_name": "H 3",
  "unit_cell": {
    "a": 122.550,
    "b": 122.550,
    "c": 233.753,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [51.75,2.15],
    "number_observations_unique": 10103,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.09688
      },
      {
        "type": "R(meas)",
        "value": 0.1056
      },
      {
        "type": "R(pim)",
        "value": 0.04176
      },
      {
        "type": "I/SigI",
        "value": 8.65
      },
      {
        "type": "Completeness",
        "value": 99.57
      },
      {
        "type": "Redundancy",
        "value": 6.2
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.18,2.15],
      "number_observations_unique": 1830,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.8448
        },
        {
          "type": "R(meas)",
          "value": 0.9336
        },
        {
          "type": "R(pim)",
          "value": 0.3916
        },
        {
          "type": "I/SigI",
          "value": 1.49
        },
        {
          "type": "Completeness",
          "value": 98.59
        },
        {
          "type": "Redundancy",
          "value": 5.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.777
        }
      ]
    }
  ]

}
  

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


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