Data quality metrics extracted from 3w1i.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": "eb1e6678cf2e5091fb89aca3155cf61b",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 92.825,
    "b": 280.936,
    "c": 97.645,
    "alpha": 90.00,
    "beta": 113.45,
    "gamma": 90.00
  },
  "wavelengths": [1.07117,0.97917,0.97947],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,3.1920],
    "number_observations_unique": 75145,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.090
      },
      {
        "type": "I/SigI",
        "value": 22.4
      },
      {
        "type": "Completeness",
        "value": 99.5
      },
      {
        "type": "Redundancy",
        "value": 7.4
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.31,3.20],
      "number_observations_unique": 7513,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.674
        },
        {
          "type": "I/SigI",
          "value": 2.50
        },
        {
          "type": "Completeness",
          "value": 96.0
        },
        {
          "type": "Redundancy",
          "value": 6.2
        }
      ]
    }
  ]

}
  

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


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