Data quality metrics extracted from 8cdm.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": "c70429fd1bf8680c323b650cac2a0e4e",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 89.931,
    "b": 114.409,
    "c": 170.332,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.07220],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [94.97,2.35],
    "number_observations_unique": 55344,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.144
      },
      {
        "type": "I/SigI",
        "value": 11.3
      },
      {
        "type": "Completeness",
        "value": 93.9
      },
      {
        "type": "Redundancy",
        "value": 9.6
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.53,2.35],
      "number_observations_unique": 2767,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.672
        },
        {
          "type": "CC(1/2)",
          "value": 0.578
        }
      ]
    }
  ]

}
  

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


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