Data quality metrics extracted from 4pjw.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": "8811042d53e4c721902c2f40ee922057",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 78.733,
    "b": 108.045,
    "c": 180.835,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,2.85],
    "number_observations_unique": 37638,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.098
      },
      {
        "type": "I/SigI",
        "value": 20.1
      },
      {
        "type": "Completeness",
        "value": 99.9
      },
      {
        "type": "Redundancy",
        "value": 8.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.90,2.85],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.00
        },
        {
          "type": "I/SigI",
          "value": 1.5
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 8.2
        }
      ]
    }
  ]

}
  

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


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