Data quality metrics extracted from 5s83.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": "d433765ba2ed71900577b91b970e957e",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 127.234,
    "b": 84.725,
    "c": 87.992,
    "alpha": 90.00,
    "beta": 131.01,
    "gamma": 90.00
  },
  "wavelengths": [0.97620],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [43.970,1.330],
    "number_observations_unique": 122118,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.065
      },
      {
        "type": "I/SigI",
        "value": 14.400
      },
      {
        "type": "Completeness",
        "value": 76.100
      },
      {
        "type": "CC(1/2)",
        "value": 1.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.350,1.330],
      "number_observations_unique": 1076,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.356
        },
        {
          "type": "I/SigI",
          "value": 0.300
        },
        {
          "type": "Completeness",
          "value": 13.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.340
        }
      ]
    },
    {
      "resolution_limits": [43.970,3.610],
      "number_observations_unique": 8220,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 59.500
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    }
  ]

}
  

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


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