Data quality metrics extracted from 5pkq.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": "94a7dfa7b70c23624f819daac47f5f86",
  "space_group_name": "P 43 21 2",
  "unit_cell": {
    "a": 71.622,
    "b": 71.622,
    "c": 150.473,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97630],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.470,1.280],
    "number_observations": 1083648,
    "number_observations_unique": 93874,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.068
      },
      {
        "type": "R(meas)",
        "value": 0.071
      },
      {
        "type": "R(pim)",
        "value": 0.020
      },
      {
        "type": "I/SigI",
        "value": 20.000
      },
      {
        "type": "Completeness",
        "value": 92.400
      },
      {
        "type": "Redundancy",
        "value": 11.500
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.300,1.280],
      "number_observations": 14166,
      "number_observations_unique": 2645,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.659
        },
        {
          "type": "R(meas)",
          "value": 0.730
        },
        {
          "type": "R(pim)",
          "value": 0.303
        },
        {
          "type": "I/SigI",
          "value": 2.400
        },
        {
          "type": "Completeness",
          "value": 53.700
        },
        {
          "type": "Redundancy",
          "value": 5.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.748
        }
      ]
    },
    {
      "resolution_limits": [29.470,7.010],
      "number_observations": 8254,
      "number_observations_unique": 749,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "R(meas)",
          "value": 0.054
        },
        {
          "type": "R(pim)",
          "value": 0.016
        },
        {
          "type": "I/SigI",
          "value": 44.800
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 11.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    }
  ]

}
  

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


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