Data quality metrics extracted from 7s3s.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": "521bf58a75bfd899b0c778ab35879ae0",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 114.930,
    "b": 54.742,
    "c": 45.646,
    "alpha": 90.00,
    "beta": 101.39,
    "gamma": 90.00
  },
  "wavelengths": [1.54060],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [56.33,2.0],
    "number_observations_unique": 18686,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.059
      },
      {
        "type": "R(pim)",
        "value": 0.030
      },
      {
        "type": "I/SigI",
        "value": 18.4
      },
      {
        "type": "Completeness",
        "value": 98.6
      },
      {
        "type": "Redundancy",
        "value": 4.6
      },
      {
        "type": "CC(1/2)",
        "value": 0.991
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.07,2.0],
      "number_observations_unique": 1834,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.552
        },
        {
          "type": "R(pim)",
          "value": 0.281
        },
        {
          "type": "I/SigI",
          "value": 1.98
        },
        {
          "type": "Completeness",
          "value": 96.6
        },
        {
          "type": "Redundancy",
          "value": 4.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.728
        }
      ]
    }
  ]

}
  

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


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