Data quality metrics extracted from 4xzh.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": "7d18a66fe6654f2c2c1a56022b1597eb",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 46.485,
    "b": 46.684,
    "c": 68.315,
    "alpha": 75.02,
    "beta": 78.93,
    "gamma": 74.42
  },
  "wavelengths": [0.70850],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,1.00],
    "number_observations_unique": 246041,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.028
      },
      {
        "type": "I/SigI",
        "value": 22.31
      },
      {
        "type": "Completeness",
        "value": 85.9
      },
      {
        "type": "Redundancy",
        "value": 1.6
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.04,1.00],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.232
        },
        {
          "type": "I/SigI",
          "value": 2.44
        },
        {
          "type": "Completeness",
          "value": 73.3
        },
        {
          "type": "Redundancy",
          "value": 1.3
        }
      ]
    }
  ]

}
  

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


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