Data quality metrics extracted from 4cle.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": "3bb4b007c95027d1afc67b9d22f296fa",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 74.10,
    "b": 88.49,
    "c": 84.24,
    "alpha": 90.00,
    "beta": 115.25,
    "gamma": 90.00
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [38.26,1.80],
    "number_observations_unique": 87484,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.04
      },
      {
        "type": "I/SigI",
        "value": 10.10
      },
      {
        "type": "Completeness",
        "value": 96.3
      },
      {
        "type": "Redundancy",
        "value": 2.1
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.90,1.80],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.29
        },
        {
          "type": "I/SigI",
          "value": 2.30
        },
        {
          "type": "Completeness",
          "value": 85.9
        },
        {
          "type": "Redundancy",
          "value": 1.8
        }
      ]
    }
  ]

}
  

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


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