Data quality metrics extracted from 8cay.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": "0e38471b7df84b31dc96a0b82e8c5fe4",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 107.100,
    "b": 40.209,
    "c": 103.425,
    "alpha": 90.00,
    "beta": 114.43,
    "gamma": 90.00
  },
  "wavelengths": [0.98011],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [53.2,1.626],
    "number_observations_unique": 50253,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.238
      },
      {
        "type": "I/SigI",
        "value": 5.5
      },
      {
        "type": "Completeness",
        "value": 99.4
      },
      {
        "type": "Redundancy",
        "value": 3.8
      },
      {
        "type": "CC(1/2)",
        "value": 0.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.78,1.626],
      "number_observations_unique": 2610,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 3.35
        },
        {
          "type": "CC(1/2)",
          "value": 0.11
        }
      ]
    }
  ]

}
  

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


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