Data quality metrics extracted from 4a6r.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": "3a7e7cc7ba2a8396628c53a6e6b3934e",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 58.59,
    "b": 61.87,
    "c": 63.54,
    "alpha": 108.03,
    "beta": 87.31,
    "gamma": 105.16
  },
  "wavelengths": [1.03970],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30.00,1.35],
    "number_observations_unique": 690977,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.07
      },
      {
        "type": "I/SigI",
        "value": 12.60
      },
      {
        "type": "Completeness",
        "value": 94.1
      },
      {
        "type": "Redundancy",
        "value": 4.0
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.38,1.35],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.80
        },
        {
          "type": "I/SigI",
          "value": 1.90
        },
        {
          "type": "Completeness",
          "value": 89.4
        },
        {
          "type": "Redundancy",
          "value": 3.8
        }
      ]
    }
  ]

}
  

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


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