Data quality metrics extracted from 5an5.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": "f66faf691f8cb920d76d0cece870a3bd",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 32.594,
    "b": 36.203,
    "c": 43.179,
    "alpha": 85.59,
    "beta": 89.32,
    "gamma": 65.53
  },
  "wavelengths": [0.61992],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [43.04,1.20],
    "number_observations_unique": 54744,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.05
      },
      {
        "type": "I/SigI",
        "value": 57.40
      },
      {
        "type": "Completeness",
        "value": 97.8
      },
      {
        "type": "Redundancy",
        "value": 5.3
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.22,1.20],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.13
        },
        {
          "type": "I/SigI",
          "value": 14.20
        },
        {
          "type": "Completeness",
          "value": 96.6
        },
        {
          "type": "Redundancy",
          "value": 5.1
        }
      ]
    }
  ]

}
  

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


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