Data quality metrics extracted from 7tue.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": "572fa9d0efbaa47e63f9427a54c6fd50",
  "space_group_name": "P 61",
  "unit_cell": {
    "a": 116.866,
    "b": 116.866,
    "c": 131.141,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [80.12,3.10],
    "number_observations_unique": 18395,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.3367
      },
      {
        "type": "R(meas)",
        "value": 0.3687
      },
      {
        "type": "R(pim)",
        "value": 0.1488
      },
      {
        "type": "I/SigI",
        "value": 3.22
      },
      {
        "type": "Completeness",
        "value": 99.83
      },
      {
        "type": "Redundancy",
        "value": 5.8
      },
      {
        "type": "CC(1/2)",
        "value": 0.940
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.216,3.10],
      "number_observations_unique": 1831,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.978
        },
        {
          "type": "R(pim)",
          "value": 0.435
        },
        {
          "type": "I/SigI",
          "value": 0.90
        },
        {
          "type": "Completeness",
          "value": 99.62
        },
        {
          "type": "Redundancy",
          "value": 6.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.587
        }
      ]
    }
  ]

}
  

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


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