Data quality metrics extracted from 8a9q.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": "536d814060d0332bd7171b12481c58b4",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 38.260,
    "b": 92.128,
    "c": 95.553,
    "alpha": 74.35,
    "beta": 89.29,
    "gamma": 79.98
  },
  "wavelengths": [0.97625],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.02,2.0],
    "number_observations_unique": 74409,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.05816
      },
      {
        "type": "R(meas)",
        "value": 0.08224
      },
      {
        "type": "R(pim)",
        "value": 0.05186
      },
      {
        "type": "I/SigI",
        "value": 18.11
      },
      {
        "type": "Completeness",
        "value": 89.1
      },
      {
        "type": "Redundancy",
        "value": 1.5
      },
      {
        "type": "CC(1/2)",
        "value": 0.945
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.071,2.0],
      "number_observations_unique": 7010,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.2589
        },
        {
          "type": "R(meas)",
          "value": 0.3661
        },
        {
          "type": "R(pim)",
          "value": 0.2589
        },
        {
          "type": "Completeness",
          "value": 84.48
        },
        {
          "type": "Redundancy",
          "value": 1.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.86
        }
      ]
    }
  ]

}
  

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


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