Data quality metrics extracted from 1shx.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": "039f13773252c4e0365a9a0e763731d3",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 36.21,
    "b": 70.08,
    "c": 58.46,
    "alpha": 90.00,
    "beta": 95.94,
    "gamma": 90.00
  },
  "wavelengths": [0.97900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20.0,2.0],
    "number_observations_unique": 16487,
    "quality_factors": [
      {
        "type": "I/SigI",
        "value": 16.5
      },
      {
        "type": "Completeness",
        "value": 91.3
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.09,2.00],
      "number_observations_unique": 17958,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "Completeness",
          "value": 54.8
        }
      ]
    }
  ]

}
  

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


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