Data quality metrics extracted from 5a8s.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": "62bb56ce48dfd183931a3fcf8f53af02",
  "space_group_name": "I 2 3",
  "unit_cell": {
    "a": 101.682,
    "b": 101.682,
    "c": 101.682,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.40,1.72],
    "number_observations_unique": 17233,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.20
      },
      {
        "type": "I/SigI",
        "value": 9.70
      },
      {
        "type": "Completeness",
        "value": 92.7
      },
      {
        "type": "Redundancy",
        "value": 11.4
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.82,1.72],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.38
        },
        {
          "type": "I/SigI",
          "value": 1.70
        },
        {
          "type": "Completeness",
          "value": 59.0
        },
        {
          "type": "Redundancy",
          "value": 1.9
        }
      ]
    }
  ]

}
  

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


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