Data quality metrics extracted from 5un1.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": "54f032fbab9cd8e7aa23581e5eabae3d",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 181.57,
    "b": 108.47,
    "c": 182.46,
    "alpha": 90.00,
    "beta": 111.44,
    "gamma": 90.00
  },
  "wavelengths": [0.98000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,3.58],
    "number_observations_unique": 76987,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.085
      },
      {
        "type": "I/SigI",
        "value": 8.33
      },
      {
        "type": "Completeness",
        "value": 86
      },
      {
        "type": "Redundancy",
        "value": 5.3
      },
      {
        "type": "CC(1/2)",
        "value": 0.99
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.68,3.58],
      "number_observations_unique": 2414,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.57
        },
        {
          "type": "Completeness",
          "value": 38.1
        },
        {
          "type": "Redundancy",
          "value": 4.08
        },
        {
          "type": "CC(1/2)",
          "value": 0.12
        }
      ]
    }
  ]

}
  

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


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