Data quality metrics extracted from 14ct.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": "5c0d741810068cc3a6d45c71b0fc6817",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 205.761,
    "b": 112.896,
    "c": 185.800,
    "alpha": 90.00,
    "beta": 93.41,
    "gamma": 90.00
  },
  "wavelengths": [1.00002],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [98.936,2.484],
    "number_observations": 1432587,
    "number_observations_unique": 103324,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.191
      },
      {
        "type": "R(pim)",
        "value": 0.053
      },
      {
        "type": "I/SigI",
        "value": 8.5
      },
      {
        "type": "Completeness",
        "value": 92.3
      },
      {
        "type": "Redundancy",
        "value": 13.9
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.721,2.484],
      "number_observations": 77996,
      "number_observations_unique": 5166,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.870
        },
        {
          "type": "I/SigI",
          "value": 1.6
        },
        {
          "type": "Redundancy",
          "value": 15.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.730
        }
      ]
    }
  ]

}
  

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


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