Data quality metrics extracted from 3sws.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": "956a343643fbafff6e455ce22eb61f5d",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 55.222,
    "b": 99.422,
    "c": 102.832,
    "alpha": 64.77,
    "beta": 74.77,
    "gamma": 75.14
  },
  "wavelengths": [1.03322],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.00,1.86],
    "number_observations_unique": 154080,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.097
      },
      {
        "type": "I/SigI",
        "value": 13.9
      },
      {
        "type": "Completeness",
        "value": 97.5
      },
      {
        "type": "Redundancy",
        "value": 3.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.89,1.86],
      "number_observations_unique": 7900,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.472
        },
        {
          "type": "I/SigI",
          "value": 3.0
        },
        {
          "type": "Completeness",
          "value": 95.8
        },
        {
          "type": "Redundancy",
          "value": 3.7
        }
      ]
    }
  ]

}
  

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


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