Data quality metrics extracted from 8ius.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": "0b3ed5d76c2a1297e4acc5b26fa6b622",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 45.872,
    "b": 46.756,
    "c": 58.139,
    "alpha": 84.98,
    "beta": 86.40,
    "gamma": 70.57
  },
  "wavelengths": [0.90000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [43.98,2.14],
    "number_observations": 44917,
    "number_observations_unique": 24286,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.041
      },
      {
        "type": "R(meas)",
        "value": 0.058
      },
      {
        "type": "R(pim)",
        "value": 0.041
      },
      {
        "type": "I/SigI",
        "value": 5.3
      },
      {
        "type": "Completeness",
        "value": 97.0
      },
      {
        "type": "Redundancy",
        "value": 1.8
      },
      {
        "type": "CC(1/2)",
        "value": 0.995
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.20,2.14],
      "number_observations": 3828,
      "number_observations_unique": 2000,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.105
        },
        {
          "type": "R(meas)",
          "value": 0.149
        },
        {
          "type": "R(pim)",
          "value": 0.105
        },
        {
          "type": "I/SigI",
          "value": 2.0
        },
        {
          "type": "Redundancy",
          "value": 1.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.966
        }
      ]
    }
  ]

}
  

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


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