Data quality metrics extracted from 4jjz.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": "1c6ec7d770f2a09e2ab7293ce113b97e",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 91.170,
    "b": 212.976,
    "c": 53.444,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.59000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,2.5],
    "number_observations_unique": 37221,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.085
      },
      {
        "type": "I/SigI",
        "value": 8.0
      },
      {
        "type": "Completeness",
        "value": 91.5
      },
      {
        "type": "Redundancy",
        "value": 3.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.59,2.5],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 64.8
        }
      ]
    },
    {
      "resolution_limits": [2.69,2.59],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 78.9
        }
      ]
    }
  ]

}
  

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


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