Data quality metrics extracted from 9szl.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": "aa6ef21bfb2125fb0eb8a5d37ffc587f",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 51.352,
    "b": 51.407,
    "c": 72.652,
    "alpha": 90.689,
    "beta": 90.707,
    "gamma": 102.554
  },
  "wavelengths": [0.96770],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.17,2.09],
    "number_observations_unique": 39760,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.112
      },
      {
        "type": "I/SigI",
        "value": 7.7
      },
      {
        "type": "Completeness",
        "value": 92.5
      },
      {
        "type": "Redundancy",
        "value": 3.8
      },
      {
        "type": "CC(1/2)",
        "value": 0.992
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.15,2.09],
      "number_observations_unique": 3083,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.629
        },
        {
          "type": "I/SigI",
          "value": 2.5
        },
        {
          "type": "Completeness",
          "value": 90.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.706
        }
      ]
    }
  ]

}
  

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


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