Data quality metrics extracted from 5tok.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": "8be1c4107d09e7a6f080202eff09b08a",
  "space_group_name": "P 31 2 1",
  "unit_cell": {
    "a": 138.890,
    "b": 138.890,
    "c": 221.902,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97934],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.380,3.800],
    "number_observations": 133629,
    "number_observations_unique": 25035,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.332
      },
      {
        "type": "R(meas)",
        "value": 0.368
      },
      {
        "type": "R(pim)",
        "value": 0.157
      },
      {
        "type": "I/SigI",
        "value": 5.200
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 5.300
      },
      {
        "type": "CC(1/2)",
        "value": 0.975
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [4.060,3.800],
      "number_observations": 24581,
      "number_observations_unique": 4457,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.246
        },
        {
          "type": "R(meas)",
          "value": 1.378
        },
        {
          "type": "R(pim)",
          "value": 0.581
        },
        {
          "type": "I/SigI",
          "value": 1.500
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.549
        }
      ]
    },
    {
      "resolution_limits": [50.380,10.750],
      "number_observations": 5724,
      "number_observations_unique": 1205,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "R(meas)",
          "value": 0.060
        },
        {
          "type": "R(pim)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 18.600
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 4.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    }
  ]

}
  

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


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