Data quality metrics extracted from 8sss.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": "c87452878e6d217759355679ff9a58fe",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 161.013,
    "b": 41.147,
    "c": 135.661,
    "alpha": 90.00,
    "beta": 105.18,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [43.18,2.29],
    "number_observations_unique": 36617,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.090
      },
      {
        "type": "R(pim)",
        "value": 0.038
      },
      {
        "type": "I/SigI",
        "value": 17
      },
      {
        "type": "Completeness",
        "value": 94.0
      },
      {
        "type": "Redundancy",
        "value": 6.0
      },
      {
        "type": "CC(1/2)",
        "value": 1.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.37,2.29],
      "number_observations_unique": 2757,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.989
        },
        {
          "type": "R(pim)",
          "value": 0.649
        },
        {
          "type": "I/SigI",
          "value": 1.1
        },
        {
          "type": "Completeness",
          "value": 74.4
        },
        {
          "type": "Redundancy",
          "value": 2.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.513
        }
      ]
    }
  ]

}
  

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


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