Data quality metrics extracted from 3irw.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": "de340eb5bc9de565ac835c1d2f494960",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 49.461,
    "b": 45.123,
    "c": 76.573,
    "alpha": 90.00,
    "beta": 96.79,
    "gamma": 90.00
  },
  "wavelengths": [1.10500,1.10540,1.07620],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.700],
    "number_observations_unique": 8935,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.07200
      },
      {
        "type": "I/SigI",
        "value": 12.5000
      },
      {
        "type": "Completeness",
        "value": 94.8
      },
      {
        "type": "Redundancy",
        "value": 2.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.80,2.70],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.38200
        },
        {
          "type": "I/SigI",
          "value": 1.900
        },
        {
          "type": "Completeness",
          "value": 82.4
        },
        {
          "type": "Redundancy",
          "value": 2.00
        }
      ]
    }
  ]

}
  

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


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