Data quality metrics extracted from 9ggj.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": "565232371ba0480dced959bed42fe7a2",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 106.588,
    "b": 230.848,
    "c": 112.534,
    "alpha": 90.00,
    "beta": 89.48,
    "gamma": 90.00
  },
  "wavelengths": [0.97600],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.573,2.00],
    "number_observations_unique": 260782,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.206
      },
      {
        "type": "R(pim)",
        "value": 0.116
      },
      {
        "type": "I/SigI",
        "value": 4.25
      },
      {
        "type": "Completeness",
        "value": 90.38
      },
      {
        "type": "Redundancy",
        "value": 4.25
      },
      {
        "type": "CC(1/2)",
        "value": 0.9859
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.114,2.00],
      "number_observations_unique": 13043,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.832
        },
        {
          "type": "R(pim)",
          "value": 0.459
        },
        {
          "type": "I/SigI",
          "value": 1.8
        },
        {
          "type": "Completeness",
          "value": 70.11
        },
        {
          "type": "CC(1/2)",
          "value": 0.54
        }
      ]
    }
  ]

}
  

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


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