Data quality metrics extracted from 5coe.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": "1edf13c16d2b8a8a3a1e81e17666ceea",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 53.282,
    "b": 63.081,
    "c": 57.381,
    "alpha": 90.00,
    "beta": 95.04,
    "gamma": 90.00
  },
  "wavelengths": [0.98100],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,2.18],
    "number_observations_unique": 19668,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.054
      },
      {
        "type": "I/SigI",
        "value": 14.6
      },
      {
        "type": "Completeness",
        "value": 99.6
      },
      {
        "type": "Redundancy",
        "value": 3.4
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.25,2.18],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.374
        },
        {
          "type": "Completeness",
          "value": 97.7
        },
        {
          "type": "Redundancy",
          "value": 2.8
        }
      ]
    }
  ]

}
  

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


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