Data quality metrics extracted from 9r98.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.3",
  "uuid": "13791d63eca322935fe52e7c526c1d58",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 74.79,
    "b": 80.41,
    "c": 132.80,
    "alpha": 91.10,
    "beta": 91.33,
    "gamma": 92.70
  },
  "wavelengths": [1.73500],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.05,3.3],
    "number_observations_unique": 89842,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.1177
      },
      {
        "type": "R(meas)",
        "value": 0.1396
      },
      {
        "type": "R(pim)",
        "value": 0.07402
      },
      {
        "type": "I/SigI",
        "value": 11.34
      },
      {
        "type": "Completeness",
        "value": 96.59
      },
      {
        "type": "Redundancy",
        "value": 3.4
      },
      {
        "type": "CC(1/2)",
        "value": 0.994
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.418,3.3],
      "number_observations_unique": 9079,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.5454
        },
        {
          "type": "R(meas)",
          "value": 0.6419
        },
        {
          "type": "R(pim)",
          "value": 0.335
        },
        {
          "type": "I/SigI",
          "value": 3.62
        },
        {
          "type": "Completeness",
          "value": 96.74
        },
        {
          "type": "Redundancy",
          "value": 3.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.844
        }
      ]
    }
  ]

}
  

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


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