Data quality metrics extracted from 9dti.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": "9150b37394e1a6efda64474bccb772b2",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 39.139,
    "b": 32.009,
    "c": 69.655,
    "alpha": 90.00,
    "beta": 102.72,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [38.18,1.681],
    "number_observations_unique": 16635,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.05966
      },
      {
        "type": "R(meas)",
        "value": 0.0721
      },
      {
        "type": "R(pim)",
        "value": 0.03978
      },
      {
        "type": "I/SigI",
        "value": 14.00
      },
      {
        "type": "Completeness",
        "value": 85.29
      },
      {
        "type": "Redundancy",
        "value": 3.1
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.741,1.681],
      "number_observations_unique": 584,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.4
        },
        {
          "type": "R(meas)",
          "value": 0.5398
        },
        {
          "type": "R(pim)",
          "value": 0.3582
        },
        {
          "type": "I/SigI",
          "value": 1.66
        },
        {
          "type": "Completeness",
          "value": 30.67
        },
        {
          "type": "Redundancy",
          "value": 1.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.76
        }
      ]
    }
  ]

}
  

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


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