Data quality metrics extracted from 6w33.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": "2ef6eb944a738fd5cdde13330e70fe70",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 42.728,
    "b": 43.643,
    "c": 72.404,
    "alpha": 85.081,
    "beta": 88.250,
    "gamma": 86.677
  },
  "wavelengths": [0.97911],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,1.85],
    "number_observations_unique": 43737,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.128
      },
      {
        "type": "I/SigI",
        "value": 17.0
      },
      {
        "type": "Completeness",
        "value": 98.9
      },
      {
        "type": "Redundancy",
        "value": 6.0
      },
      {
        "type": "CC(1/2)",
        "value": 0.975
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.88,1.85],
      "number_observations_unique": 2120,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.581
        },
        {
          "type": "I/SigI",
          "value": 1.92
        },
        {
          "type": "Completeness",
          "value": 97.2
        },
        {
          "type": "Redundancy",
          "value": 5.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.852
        }
      ]
    }
  ]

}
  

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


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