Data quality metrics extracted from 4ctd.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": "8b5268e9f7cb3cbdc6a4caf5f757f038",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 59.94,
    "b": 60.06,
    "c": 59.76,
    "alpha": 70.45,
    "beta": 95.24,
    "gamma": 70.58
  },
  "wavelengths": [0.93340],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [44.21,3.20],
    "number_observations_unique": 11053,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.15
      },
      {
        "type": "I/SigI",
        "value": 5.30
      },
      {
        "type": "Completeness",
        "value": 92.8
      },
      {
        "type": "Redundancy",
        "value": 1.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.37,3.20],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.54
        },
        {
          "type": "I/SigI",
          "value": 2.00
        },
        {
          "type": "Completeness",
          "value": 93.9
        },
        {
          "type": "Redundancy",
          "value": 1.8
        }
      ]
    }
  ]

}
  

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


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