Data quality metrics extracted from 1tqm.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": "4c4f51a4eb126c44c2fe6ceada5acf2e",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 116.165,
    "b": 44.259,
    "c": 62.097,
    "alpha": 90.00,
    "beta": 94.38,
    "gamma": 90.00
  },
  "wavelengths": [0.99998],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.0,1.99],
    "number_observations_unique": 20313,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.042
      },
      {
        "type": "I/SigI",
        "value": 40.9
      },
      {
        "type": "Redundancy",
        "value": 7.5
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.04,1.99],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.125
        },
        {
          "type": "I/SigI",
          "value": 12.1
        },
        {
          "type": "Completeness",
          "value": 95.7
        },
        {
          "type": "Redundancy",
          "value": 6.8
        }
      ]
    }
  ]

}
  

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


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