Data quality metrics extracted from 5a5k.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": "84c5a4bcab34ae2f2a5fa7100682d1bd",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 97.10,
    "b": 113.72,
    "c": 132.02,
    "alpha": 83.65,
    "beta": 79.47,
    "gamma": 65.85
  },
  "wavelengths": [0.97625],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [87.58,2.77],
    "number_observations_unique": 126932,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.10
      },
      {
        "type": "I/SigI",
        "value": 6.80
      },
      {
        "type": "Completeness",
        "value": 98.6
      },
      {
        "type": "Redundancy",
        "value": 2.2
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.84,2.77],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.72
        },
        {
          "type": "I/SigI",
          "value": 1.80
        },
        {
          "type": "Completeness",
          "value": 98.1
        },
        {
          "type": "Redundancy",
          "value": 2.2
        }
      ]
    }
  ]

}
  

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


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