Data quality metrics extracted from 9rxn.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.3",
  "uuid": "d3ef81659d44db7ba2eb0d3f3966f6f4",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 49.143,
    "b": 49.936,
    "c": 103.461,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.96770],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45,1.36],
    "number_observations_unique": 55238,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.101
      },
      {
        "type": "R(pim)",
        "value": 0.016
      },
      {
        "type": "I/SigI",
        "value": 29.2
      },
      {
        "type": "Completeness",
        "value": 99.5
      },
      {
        "type": "Redundancy",
        "value": 39.9
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.38,1.36],
      "number_observations_unique": 2536,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.560
        },
        {
          "type": "R(pim)",
          "value": 0.109
        },
        {
          "type": "I/SigI",
          "value": 5.8
        },
        {
          "type": "Completeness",
          "value": 92.8
        },
        {
          "type": "Redundancy",
          "value": 24.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.949
        }
      ]
    }
  ]

}
  

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


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