Data quality metrics extracted from 6u44.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": "f9ae3f999e30c41f23597a33282975ec",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 78.322,
    "b": 106.814,
    "c": 98.056,
    "alpha": 90.00,
    "beta": 105.46,
    "gamma": 90.00
  },
  "wavelengths": [0.97910],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [94.5,2.10],
    "number_observations_unique": 89195,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.086
      },
      {
        "type": "I/SigI",
        "value": 7.7
      },
      {
        "type": "Completeness",
        "value": 98.4
      },
      {
        "type": "Redundancy",
        "value": 3.3
      },
      {
        "type": "CC(1/2)",
        "value": 0.995
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.21,2.10],
      "number_observations_unique": 12665,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.523
        },
        {
          "type": "I/SigI",
          "value": 1.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.791
        }
      ]
    }
  ]

}
  

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


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