Data quality metrics extracted from 7kkr.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": "0d3704fac36227611fc091820e10353f",
  "space_group_name": "P 41",
  "unit_cell": {
    "a": 87.62,
    "b": 87.62,
    "c": 143.99,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91840],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [34.420,3.110],
    "number_observations": 260565,
    "number_observations_unique": 19540,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.504
      },
      {
        "type": "R(meas)",
        "value": 0.524
      },
      {
        "type": "R(pim)",
        "value": 0.143
      },
      {
        "type": "I/SigI",
        "value": 7.200
      },
      {
        "type": "Completeness",
        "value": 99.800
      },
      {
        "type": "Redundancy",
        "value": 13.300
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.320,3.110],
      "number_observations": 49081,
      "number_observations_unique": 3526,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.381
        },
        {
          "type": "R(meas)",
          "value": 2.472
        },
        {
          "type": "R(pim)",
          "value": 0.662
        },
        {
          "type": "I/SigI",
          "value": 2.000
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.610
        }
      ]
    },
    {
      "resolution_limits": [34.420,8.800],
      "number_observations": 11719,
      "number_observations_unique": 880,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.076
        },
        {
          "type": "R(meas)",
          "value": 0.079
        },
        {
          "type": "R(pim)",
          "value": 0.022
        },
        {
          "type": "I/SigI",
          "value": 22.400
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 13.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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