Data quality metrics extracted from 1tjw.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": "c6aef46c023e7d930d0de270324c3634",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 93.996,
    "b": 98.806,
    "c": 106.387,
    "alpha": 90.00,
    "beta": 101.34,
    "gamma": 90.00
  },
  "wavelengths": [0.90000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [41.8,2.0],
    "number_observations_unique": 128293,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.063
      },
      {
        "type": "Completeness",
        "value": 99.7
      },
      {
        "type": "Redundancy",
        "value": 4.9
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.07,2.0],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.2
        },
        {
          "type": "Completeness",
          "value": 99.4
        }
      ]
    }
  ]

}
  

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


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