Data quality metrics extracted from 8td4.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": "c1d5da41e663d41f3d7866b5532ecd7c",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 110.766,
    "b": 179.978,
    "c": 87.850,
    "alpha": 90.00,
    "beta": 106.57,
    "gamma": 90.00
  },
  "wavelengths": [0.97918],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [91.44,1.76],
    "number_observations": 625984,
    "number_observations_unique": 161493,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.049
      },
      {
        "type": "R(meas)",
        "value": 0.057
      },
      {
        "type": "R(pim)",
        "value": 0.028
      },
      {
        "type": "I/SigI",
        "value": 15.7
      },
      {
        "type": "Completeness",
        "value": 99.5
      },
      {
        "type": "Redundancy",
        "value": 3.9
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.79,1.76],
      "number_observations": 26960,
      "number_observations_unique": 7916,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.909
        },
        {
          "type": "R(meas)",
          "value": 1.076
        },
        {
          "type": "R(pim)",
          "value": 0.565
        },
        {
          "type": "I/SigI",
          "value": 1.3
        },
        {
          "type": "Redundancy",
          "value": 3.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.521
        }
      ]
    }
  ]

}
  

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


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