Data quality metrics extracted from 3cup.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": "397ccfeae7484106a4ae090b891b816f",
  "space_group_name": "P 43 21 2",
  "unit_cell": {
    "a": 55.832,
    "b": 55.832,
    "c": 338.834,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [38.449,3.088],
    "number_observations_unique": 10586,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.12800
      },
      {
        "type": "I/SigI",
        "value": 10.6000
      },
      {
        "type": "Completeness",
        "value": 98.7
      },
      {
        "type": "Redundancy",
        "value": 4.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.15,3.10],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.68200
        },
        {
          "type": "I/SigI",
          "value": 1.800
        },
        {
          "type": "Completeness",
          "value": 99.4
        },
        {
          "type": "Redundancy",
          "value": 4.70
        }
      ]
    }
  ]

}
  

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


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