Data quality metrics extracted from 8qab.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": "91ae67a8f9595e6c79f77699cdf1229e",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 46.078,
    "b": 30.914,
    "c": 51.953,
    "alpha": 90.000,
    "beta": 88.642,
    "gamma": 90.000
  },
  "wavelengths": [0.85000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [34.88,1.4],
    "number_observations_unique": 29174,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.03595
      },
      {
        "type": "R(meas)",
        "value": 0.03944
      },
      {
        "type": "R(pim)",
        "value": 0.01597
      },
      {
        "type": "I/SigI",
        "value": 22.17
      },
      {
        "type": "Completeness",
        "value": 99.83
      },
      {
        "type": "Redundancy",
        "value": 6.0
      },
      {
        "type": "CC(1/2)",
        "value": 1
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.45,1.4],
      "number_observations_unique": 2850,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.8515
        },
        {
          "type": "R(meas)",
          "value": 0.9542
        },
        {
          "type": "R(pim)",
          "value": 0.421
        },
        {
          "type": "I/SigI",
          "value": 0.67
        },
        {
          "type": "Completeness",
          "value": 99.20
        },
        {
          "type": "CC(1/2)",
          "value": 0.625
        }
      ]
    }
  ]

}
  

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


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