Data quality metrics extracted from 8bqa.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": "b2ea0bf4937e18b54cb7bd6c4dd00f64",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 45.49,
    "b": 51.83,
    "c": 64.56,
    "alpha": 90.000,
    "beta": 110.427,
    "gamma": 90.000
  },
  "wavelengths": [0.97630],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [32.92,1.67],
    "number_observations_unique": 32027,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.181
      },
      {
        "type": "R(meas)",
        "value": 0.198
      },
      {
        "type": "R(pim)",
        "value": 0.080
      },
      {
        "type": "I/SigI",
        "value": 6.6
      },
      {
        "type": "Completeness",
        "value": 97.5
      },
      {
        "type": "Redundancy",
        "value": 6.1
      },
      {
        "type": "CC(1/2)",
        "value": 0.994
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.70,1.67],
      "number_observations_unique": 1580,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.556
        },
        {
          "type": "R(meas)",
          "value": 2.784
        },
        {
          "type": "R(pim)",
          "value": 1.095
        },
        {
          "type": "I/SigI",
          "value": 0.8
        },
        {
          "type": "Completeness",
          "value": 96.7
        },
        {
          "type": "Redundancy",
          "value": 6.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.341
        }
      ]
    }
  ]

}
  

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


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