Data quality metrics extracted from 9rau.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": "e0a0dcc686a3ae7376be60c68a86fd0a",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 97.764,
    "b": 98.946,
    "c": 103.032,
    "alpha": 78.04,
    "beta": 75.63,
    "gamma": 67.01
  },
  "wavelengths": [0.91800],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [44.22,1.77],
    "number_observations_unique": 310076,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.1738
      },
      {
        "type": "R(meas)",
        "value": 0.2031
      },
      {
        "type": "R(pim)",
        "value": 0.1045
      },
      {
        "type": "I/SigI",
        "value": 6.64
      },
      {
        "type": "Completeness",
        "value": 67.54
      },
      {
        "type": "Redundancy",
        "value": 3.6
      },
      {
        "type": "CC(1/2)",
        "value": 0.993
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.833,1.77],
      "number_observations_unique": 2762,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.187
        },
        {
          "type": "R(meas)",
          "value": 2.556
        },
        {
          "type": "R(pim)",
          "value": 1.315
        },
        {
          "type": "I/SigI",
          "value": 0.61
        },
        {
          "type": "CC(1/2)",
          "value": 0.238
        }
      ]
    }
  ]

}
  

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


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