Data quality metrics extracted from 6qaa.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": "5847e79827fc4e6970252d0564f4cdc8",
  "space_group_name": "I 4 2 2",
  "unit_cell": {
    "a": 154.597,
    "b": 154.597,
    "c": 128.214,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97240],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.89,1.897],
    "number_observations_unique": 61234,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.07043
      },
      {
        "type": "R(meas)",
        "value": 0.07489
      },
      {
        "type": "R(pim)",
        "value": 0.02501
      },
      {
        "type": "I/SigI",
        "value": 17.96
      },
      {
        "type": "Completeness",
        "value": 99.90
      },
      {
        "type": "Redundancy",
        "value": 8.7
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.965,1.897],
      "number_observations_unique": 6026,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.8126
        },
        {
          "type": "R(meas)",
          "value": 0.8659
        },
        {
          "type": "R(pim)",
          "value": 0.2939
        },
        {
          "type": "I/SigI",
          "value": 2.54
        },
        {
          "type": "Completeness",
          "value": 99.93
        },
        {
          "type": "Redundancy",
          "value": 8.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.797
        }
      ]
    }
  ]

}
  

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


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