Data quality metrics extracted from 9s4a.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": "41c63433ba51ad88b10bdd6fd58f618c",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 76.915,
    "b": 84.185,
    "c": 61.536,
    "alpha": 90.000,
    "beta": 102.037,
    "gamma": 90.000
  },
  "wavelengths": [0.94056],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [60.21,1.65],
    "number_observations_unique": 46116,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.093
      },
      {
        "type": "R(meas)",
        "value": 0.110
      },
      {
        "type": "R(pim)",
        "value": 0.058
      },
      {
        "type": "I/SigI",
        "value": 9.8
      },
      {
        "type": "Completeness",
        "value": 99.9
      },
      {
        "type": "Redundancy",
        "value": 6.9
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.68,1.65],
      "number_observations_unique": 2302,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.015
        },
        {
          "type": "R(meas)",
          "value": 1.202
        },
        {
          "type": "R(pim)",
          "value": 0.639
        },
        {
          "type": "I/SigI",
          "value": 1.6
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 6.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.715
        }
      ]
    }
  ]

}
  

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


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