Data quality metrics extracted from 3cfk.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": "ce3e3021c50e92f6fc47d9a9c1717aa3",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 81.069,
    "b": 106.299,
    "c": 116.109,
    "alpha": 89.89,
    "beta": 90.04,
    "gamma": 89.48
  },
  "wavelengths": [0.97946],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.600],
    "number_observations_unique": 112380,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.064
      },
      {
        "type": "I/SigI",
        "value": 11.2500
      },
      {
        "type": "Completeness",
        "value": 95.3
      },
      {
        "type": "Redundancy",
        "value": 1.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.66,2.60],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.465
        },
        {
          "type": "I/SigI",
          "value": 1.500
        },
        {
          "type": "Completeness",
          "value": 94.7
        },
        {
          "type": "Redundancy",
          "value": 1.50
        }
      ]
    }
  ]

}
  

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


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