Data quality metrics extracted from 6tum.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": "b56e22afab9f3d3a78725784c145d3ac",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 87.240,
    "b": 96.728,
    "c": 50.967,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91841],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [43.62,1.48],
    "number_observations_unique": 72280,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.077
      },
      {
        "type": "R(meas)",
        "value": 0.088
      },
      {
        "type": "R(pim)",
        "value": 0.043
      },
      {
        "type": "I/SigI",
        "value": 13.86
      },
      {
        "type": "Completeness",
        "value": 99.47
      },
      {
        "type": "Redundancy",
        "value": 4.1
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.533,1.48],
      "number_observations_unique": 7043,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.49
        },
        {
          "type": "R(meas)",
          "value": 1.72
        },
        {
          "type": "R(pim)",
          "value": 0.86
        },
        {
          "type": "I/SigI",
          "value": 0.99
        },
        {
          "type": "Completeness",
          "value": 98.15
        },
        {
          "type": "Redundancy",
          "value": 3.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.50
        }
      ]
    }
  ]

}
  

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


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