Data quality metrics extracted from 4pyi.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": "b2eb8e20077b1c6c8b22544b923d90ee",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 31.596,
    "b": 42.638,
    "c": 43.663,
    "alpha": 115.03,
    "beta": 95.35,
    "gamma": 108.98
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [28.800,1.350],
    "number_observations_unique": 38358,
    "quality_factors": [
      {
        "type": "Completeness",
        "value": 92.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.35,1.30],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.01000
        },
        {
          "type": "I/SigI",
          "value": 1.202
        },
        {
          "type": "Completeness",
          "value": 56.5
        },
        {
          "type": "Redundancy",
          "value": 2.70
        }
      ]
    }
  ]

}
  

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


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