Data quality metrics extracted from 7kiq.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": "81e736c372854c74d533e2836740c103",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 70.706,
    "b": 84.612,
    "c": 97.511,
    "alpha": 90.0,
    "beta": 108.9,
    "gamma": 90.0
  },
  "wavelengths": [0.97940],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [51.650,2.5230],
    "number_observations_unique": 36291,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.256
      },
      {
        "type": "R(meas)",
        "value": 0.277
      },
      {
        "type": "R(pim)",
        "value": 0.105
      },
      {
        "type": "I/SigI",
        "value": 5.500
      },
      {
        "type": "Completeness",
        "value": 99.300
      },
      {
        "type": "Redundancy",
        "value": 6.900
      },
      {
        "type": "CC(1/2)",
        "value": 0.988
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.600,2.530],
      "number_observations": 18637,
      "number_observations_unique": 2634,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.124
        },
        {
          "type": "R(meas)",
          "value": 2.291
        },
        {
          "type": "R(pim)",
          "value": 0.856
        },
        {
          "type": "I/SigI",
          "value": 1.000
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 7.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.620
        }
      ]
    }
  ]

}
  

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


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