Data quality metrics extracted from 8and.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": "8cd580f295e0bb318f8ec5fdc9fcd30b",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 30.508,
    "b": 97.867,
    "c": 38.626,
    "alpha": 90.000,
    "beta": 101.914,
    "gamma": 90.000
  },
  "wavelengths": [0.91840],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [37.79,1.99],
    "number_observations_unique": 14976,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.07964
      },
      {
        "type": "I/SigI",
        "value": 13.60
      },
      {
        "type": "Completeness",
        "value": 98.48
      },
      {
        "type": "Redundancy",
        "value": 6.8
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.062,1.991],
      "number_observations_unique": 1387,
      "quality_factors": [
        {
          "type": "CC(1/2)",
          "value": 0.933
        }
      ]
    }
  ]

}
  

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


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