Data quality metrics extracted from 3txf.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": "3b2b83177b13e2831e07eb1bbc3e1fc6",
  "space_group_name": "P 43 21 2",
  "unit_cell": {
    "a": 78.443,
    "b": 78.443,
    "c": 36.971,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [55.47,1.69],
    "number_observations_unique": 12148,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.037
      },
      {
        "type": "I/SigI",
        "value": 20.8
      },
      {
        "type": "Completeness",
        "value": 92.6
      },
      {
        "type": "Redundancy",
        "value": 13.11
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.79,1.69],
      "number_observations_unique": 13704,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.155
        },
        {
          "type": "I/SigI",
          "value": 7.82
        },
        {
          "type": "Completeness",
          "value": 75.2
        },
        {
          "type": "Redundancy",
          "value": 5.96
        }
      ]
    }
  ]

}
  

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


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