Data quality metrics extracted from 8t8k.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": "8aa5b3821a45f21e9bd42b143f5d1838",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 72.714,
    "b": 86.534,
    "c": 79.139,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.07220],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.53,1.87],
    "number_observations": 144119,
    "number_observations_unique": 20928,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.081
      },
      {
        "type": "R(meas)",
        "value": 0.088
      },
      {
        "type": "R(pim)",
        "value": 0.034
      },
      {
        "type": "I/SigI",
        "value": 14.9
      },
      {
        "type": "Completeness",
        "value": 99.8
      },
      {
        "type": "Redundancy",
        "value": 6.9
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.91,1.87],
      "number_observations": 8975,
      "number_observations_unique": 1311,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.618
        },
        {
          "type": "R(meas)",
          "value": 0.668
        },
        {
          "type": "R(pim)",
          "value": 0.253
        },
        {
          "type": "I/SigI",
          "value": 3.2
        },
        {
          "type": "Redundancy",
          "value": 6.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.879
        }
      ]
    }
  ]

}
  

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


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