Data quality metrics extracted from 8szq.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": "7468e60c3fbfb6b8301ccc07bf4f62d5",
  "space_group_name": "P 43 21 2",
  "unit_cell": {
    "a": 86.01,
    "b": 86.01,
    "c": 348.85,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.95364],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.17,2.71],
    "number_observations": 959448,
    "number_observations_unique": 36693,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.127
      },
      {
        "type": "R(meas)",
        "value": 0.129
      },
      {
        "type": "R(pim)",
        "value": 0.025
      },
      {
        "type": "I/SigI",
        "value": 23.1
      },
      {
        "type": "Completeness",
        "value": 99.8
      },
      {
        "type": "Redundancy",
        "value": 26.1
      },
      {
        "type": "CC(1/2)",
        "value": 1.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.83,2.71],
      "number_observations": 110071,
      "number_observations_unique": 4317,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.519
        },
        {
          "type": "R(meas)",
          "value": 1.549
        },
        {
          "type": "R(pim)",
          "value": 0.299
        },
        {
          "type": "I/SigI",
          "value": 2.9
        },
        {
          "type": "Redundancy",
          "value": 25.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.791
        }
      ]
    }
  ]

}
  

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


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