Data quality metrics extracted from 4an8.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": "e27a68499fa50483b22cc617edd364ce",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 94.36,
    "b": 48.11,
    "c": 129.78,
    "alpha": 90.00,
    "beta": 97.03,
    "gamma": 90.00
  },
  "wavelengths": [1.11587],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.83,2.30],
    "number_observations_unique": 51896,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.06
      },
      {
        "type": "I/SigI",
        "value": 18.90
      },
      {
        "type": "Completeness",
        "value": 99.6
      },
      {
        "type": "Redundancy",
        "value": 3.9
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.36,2.30],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.46
        },
        {
          "type": "I/SigI",
          "value": 2.90
        },
        {
          "type": "Completeness",
          "value": 96.8
        },
        {
          "type": "Redundancy",
          "value": 3.6
        }
      ]
    }
  ]

}
  

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


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