Data quality metrics extracted from 8s39.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": "f8e58cf3d6cb07d618c8ab26738d005f",
  "space_group_name": "I 21 21 21",
  "unit_cell": {
    "a": 94.728,
    "b": 162.769,
    "c": 216.988,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97630],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [81.83,2.00],
    "number_observations_unique": 112829,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.092
      },
      {
        "type": "R(meas)",
        "value": 0.097
      },
      {
        "type": "I/SigI",
        "value": 14.66
      },
      {
        "type": "Completeness",
        "value": 99.8
      },
      {
        "type": "Redundancy",
        "value": 8.85
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.12,2.00],
      "number_observations_unique": 17959,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.461
        },
        {
          "type": "R(meas)",
          "value": 1.556
        },
        {
          "type": "I/SigI",
          "value": 1.42
        },
        {
          "type": "Completeness",
          "value": 99.2
        },
        {
          "type": "Redundancy",
          "value": 8.45
        },
        {
          "type": "CC(1/2)",
          "value": 0.585
        }
      ]
    }
  ]

}
  

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


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