Data quality metrics extracted from 28sz.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.3",
  "uuid": "a8f7c4c5617feea4c1ee9912f8bbf5bb",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 55.200,
    "b": 75.118,
    "c": 94.985,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.61992],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [58.92,2.52],
    "number_observations_unique": 13781,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.3455
      },
      {
        "type": "R(meas)",
        "value": 0.3632
      },
      {
        "type": "R(pim)",
        "value": 0.1097
      },
      {
        "type": "I/SigI",
        "value": 3.78
      },
      {
        "type": "Completeness",
        "value": 99.23
      },
      {
        "type": "Redundancy",
        "value": 10.1
      },
      {
        "type": "CC(1/2)",
        "value": 0.995
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.72,2.52],
      "number_observations_unique": 2641,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.539
        },
        {
          "type": "R(meas)",
          "value": 2.681
        },
        {
          "type": "R(pim)",
          "value": 0.8434
        },
        {
          "type": "Completeness",
          "value": 98.32
        },
        {
          "type": "Redundancy",
          "value": 9.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.606
        }
      ]
    }
  ]

}
  

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


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