Data quality metrics extracted from 7xte.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": "92f88218a4fe7d2142d1c0debb6c7089",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 99.731,
    "b": 46.264,
    "c": 64.745,
    "alpha": 90.000,
    "beta": 90.634,
    "gamma": 90.000
  },
  "wavelengths": [1.54178],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.86,2.30],
    "number_observations_unique": 13303,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.1523
      },
      {
        "type": "I/SigI",
        "value": 8.06
      },
      {
        "type": "Completeness",
        "value": 99.8
      },
      {
        "type": "Redundancy",
        "value": 4.96
      },
      {
        "type": "CC(1/2)",
        "value": 0.982
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.40,2.30],
      "number_observations_unique": 1572,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.3501
        },
        {
          "type": "I/SigI",
          "value": 2.03
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 2.18
        },
        {
          "type": "CC(1/2)",
          "value": 0.747
        }
      ]
    }
  ]

}
  

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


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