Data quality metrics extracted from 3sur.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": "c127e76d85e03a79d11b4656caf95a37",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 95.696,
    "b": 102.094,
    "c": 108.060,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,1.9],
    "number_observations_unique": 41603,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.134
      },
      {
        "type": "Redundancy",
        "value": 7.2
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.93,1.90],
      "number_observations_unique": 1793,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.425
        },
        {
          "type": "Redundancy",
          "value": 4.8
        }
      ]
    }
  ]

}
  

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


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