Data quality metrics extracted from 3csk.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": "8020f3719511561aa0e14ab2033c2999",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 60.621,
    "b": 110.121,
    "c": 67.908,
    "alpha": 90.00,
    "beta": 113.45,
    "gamma": 90.00
  },
  "wavelengths": [0.95370,0.97790,0.97870,0.91800],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30.,1.95],
    "number_observations_unique": 57149,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.081
      },
      {
        "type": "I/SigI",
        "value": 11.5
      },
      {
        "type": "Completeness",
        "value": 95.5
      },
      {
        "type": "Redundancy",
        "value": 2.9
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.06,1.95],
      "number_observations_unique": 8600,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.414
        },
        {
          "type": "I/SigI",
          "value": 2.5
        },
        {
          "type": "Completeness",
          "value": 99.5
        },
        {
          "type": "Redundancy",
          "value": 2.9
        }
      ]
    }
  ]

}
  

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


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