Data quality metrics extracted from 7e72.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": "1b2f9c1edeff882997f6e4c691afa92f",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 45.080,
    "b": 77.340,
    "c": 121.849,
    "alpha": 103.82,
    "beta": 96.89,
    "gamma": 90.59
  },
  "wavelengths": [0.97940],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [44.72,2.094],
    "number_observations_unique": 84953,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.099
      },
      {
        "type": "I/SigI",
        "value": 7.126
      },
      {
        "type": "Completeness",
        "value": 91.04
      },
      {
        "type": "Redundancy",
        "value": 3.6
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.169,2.094],
      "number_observations_unique": 8247,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.509
        },
        {
          "type": "I/SigI",
          "value": 1.217
        },
        {
          "type": "Completeness",
          "value": 88.61
        },
        {
          "type": "Redundancy",
          "value": 3.4
        }
      ]
    }
  ]

}
  

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


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