Data quality metrics extracted from 7shj.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": "c131edaa817b827c6bc6a7416a754bd3",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 55.519,
    "b": 45.606,
    "c": 97.659,
    "alpha": 90.00,
    "beta": 97.07,
    "gamma": 90.00
  },
  "wavelengths": [0.95400],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.55,2.13],
    "number_observations_unique": 27410,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.05
      },
      {
        "type": "I/SigI",
        "value": 9.0
      },
      {
        "type": "Completeness",
        "value": 99.6
      },
      {
        "type": "Redundancy",
        "value": 2.0
      },
      {
        "type": "CC(1/2)",
        "value": 0.99
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.21,2.13],
      "number_observations_unique": 2701,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.51
        },
        {
          "type": "CC(1/2)",
          "value": 0.57
        }
      ]
    }
  ]

}
  

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


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