Data quality metrics extracted from 3itk.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": "52db29a6007fb2de491b95488b2e6f2d",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 89.06,
    "b": 106.61,
    "c": 349.12,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97630],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [52.900,2.400],
    "number_observations_unique": 130411,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.13100
      },
      {
        "type": "I/SigI",
        "value": 7.9000
      },
      {
        "type": "Completeness",
        "value": 99.8
      },
      {
        "type": "Redundancy",
        "value": 4.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.53,2.40],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.55000
        },
        {
          "type": "I/SigI",
          "value": 2.100
        },
        {
          "type": "Completeness",
          "value": 99.4
        },
        {
          "type": "Redundancy",
          "value": 3.30
        }
      ]
    }
  ]

}
  

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


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