Data quality metrics extracted from 6tpl.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": "ea855c1716ba9424e6cd889df83fb575",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 33.737,
    "b": 45.325,
    "c": 67.561,
    "alpha": 97.076,
    "beta": 97.550,
    "gamma": 99.902
  },
  "wavelengths": [0.97620],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [44.149,1.797],
    "number_observations_unique": 32902,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.1014
      },
      {
        "type": "R(meas)",
        "value": 0.1181
      },
      {
        "type": "R(pim)",
        "value": 0.06035
      },
      {
        "type": "I/SigI",
        "value": 7.49
      },
      {
        "type": "Completeness",
        "value": 91.35
      },
      {
        "type": "Redundancy",
        "value": 3.8
      },
      {
        "type": "CC(1/2)",
        "value": 0.992
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.862,1.797],
      "number_observations_unique": 3238,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.5213
        },
        {
          "type": "R(meas)",
          "value": 0.6072
        },
        {
          "type": "R(pim)",
          "value": 0.3099
        },
        {
          "type": "CC(1/2)",
          "value": 0.821
        }
      ]
    }
  ]

}
  

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


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