Data quality metrics extracted from 7kke.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": "a22503b650869126f9d5f9c23c7f4121",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 141.456,
    "b": 67.050,
    "c": 107.398,
    "alpha": 90.00,
    "beta": 97.05,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [62.24,2.810],
    "number_observations_unique": 19864,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.070
      },
      {
        "type": "R(meas)",
        "value": 0.083
      },
      {
        "type": "R(pim)",
        "value": 0.044
      },
      {
        "type": "I/SigI",
        "value": 13.100
      },
      {
        "type": "Completeness",
        "value": 87.300
      },
      {
        "type": "Redundancy",
        "value": 3.300
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.990,2.810],
      "number_observations": 3688,
      "number_observations_unique": 993,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.154
        },
        {
          "type": "R(meas)",
          "value": 1.348
        },
        {
          "type": "R(pim)",
          "value": 0.692
        },
        {
          "type": "I/SigI",
          "value": 1.100
        },
        {
          "type": "Completeness",
          "value": 42.700
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.547
        }
      ]
    },
    {
      "resolution_limits": [62.237,8.086],
      "number_observations": 3277,
      "number_observations_unique": 993,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "R(meas)",
          "value": 0.023
        },
        {
          "type": "R(pim)",
          "value": 0.012
        },
        {
          "type": "I/SigI",
          "value": 42.400
        },
        {
          "type": "Completeness",
          "value": 90.300
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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