Data quality metrics extracted from 7ke3.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": "92881637662b54e55e2c62badf094866",
  "space_group_name": "P 42 21 2",
  "unit_cell": {
    "a": 217.882,
    "b": 217.882,
    "c": 147.203,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.95370],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.720,2.200],
    "number_observations": 4871537,
    "number_observations_unique": 177978,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.336
      },
      {
        "type": "R(meas)",
        "value": 0.342
      },
      {
        "type": "R(pim)",
        "value": 0.065
      },
      {
        "type": "I/SigI",
        "value": 8.900
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 27.400
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.240,2.200],
      "number_observations": 240131,
      "number_observations_unique": 8703,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.549
        },
        {
          "type": "R(meas)",
          "value": 2.597
        },
        {
          "type": "R(pim)",
          "value": 0.493
        },
        {
          "type": "I/SigI",
          "value": 1.600
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 27.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.907
        }
      ]
    },
    {
      "resolution_limits": [48.720,12.050],
      "number_observations": 31305,
      "number_observations_unique": 1241,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "R(meas)",
          "value": 0.057
        },
        {
          "type": "R(pim)",
          "value": 0.012
        },
        {
          "type": "I/SigI",
          "value": 29.800
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 25.200
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    }
  ]

}
  

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


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