Data quality metrics extracted from 3pub.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": "0b08fcb605ad5cf9f1cd91c239170e42",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 41.855,
    "b": 49.322,
    "c": 54.790,
    "alpha": 93.26,
    "beta": 94.04,
    "gamma": 103.47
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.00,1.91],
    "number_observations_unique": 31866,
    "quality_factors": [
      {
        "type": "Completeness",
        "value": 96.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.94,1.91],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 95.9
        }
      ]
    }
  ]

}
  

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


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