Data quality metrics extracted from 2gkl.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": "3b462c66b7507bc5ccce0db4fe992348",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 42.638,
    "b": 101.211,
    "c": 117.121,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54179],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.00,1.860],
    "number_observations_unique": 21647,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.07
      },
      {
        "type": "I/SigI",
        "value": 7.40
      },
      {
        "type": "Completeness",
        "value": 99.4
      },
      {
        "type": "Redundancy",
        "value": 6.40
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.91,1.86],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.179
        },
        {
          "type": "I/SigI",
          "value": 4.10
        },
        {
          "type": "Completeness",
          "value": 97.3
        },
        {
          "type": "Redundancy",
          "value": 6.00
        }
      ]
    }
  ]

}
  

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


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