Data quality metrics extracted from 7iti.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": "071bf1e5a03f84dc3cd2ed3cfcf2f623",
  "space_group_name": "P 43 21 2",
  "unit_cell": {
    "a": 36.730,
    "b": 36.730,
    "c": 143.155,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91840],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [36.73,1.63],
    "number_observations": 153124,
    "number_observations_unique": 13135,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.086
      },
      {
        "type": "R(meas)",
        "value": 0.090
      },
      {
        "type": "R(pim)",
        "value": 0.026
      },
      {
        "type": "I/SigI",
        "value": 11.0
      },
      {
        "type": "Completeness",
        "value": 100.0
      },
      {
        "type": "Redundancy",
        "value": 11.7
      },
      {
        "type": "CC(1/2)",
        "value": 1.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.66,1.63],
      "number_observations": 7827,
      "number_observations_unique": 630,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 4.823
        },
        {
          "type": "R(meas)",
          "value": 5.032
        },
        {
          "type": "R(pim)",
          "value": 1.420
        },
        {
          "type": "I/SigI",
          "value": 0.2
        },
        {
          "type": "Redundancy",
          "value": 12.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.257
        }
      ]
    }
  ]

}
  

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


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