Data quality metrics extracted from 9pgq.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": "0c514781d79f3f9ce1b2f3dc4f309440",
  "space_group_name": "P 31 2 1",
  "unit_cell": {
    "a": 83.461,
    "b": 83.461,
    "c": 166.173,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97860],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [43.97,1.50],
    "number_observations": 2177860,
    "number_observations_unique": 107896,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.108
      },
      {
        "type": "R(meas)",
        "value": 0.111
      },
      {
        "type": "R(pim)",
        "value": 0.025
      },
      {
        "type": "I/SigI",
        "value": 17.7
      },
      {
        "type": "Completeness",
        "value": 100.0
      },
      {
        "type": "Redundancy",
        "value": 20.2
      },
      {
        "type": "CC(1/2)",
        "value": 1.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.53,1.50],
      "number_observations": 109904,
      "number_observations_unique": 5248,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.386
        },
        {
          "type": "R(meas)",
          "value": 2.445
        },
        {
          "type": "R(pim)",
          "value": 0.533
        },
        {
          "type": "I/SigI",
          "value": 1.6
        },
        {
          "type": "Redundancy",
          "value": 20.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.376
        }
      ]
    }
  ]

}
  

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


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