Data quality metrics extracted from 5qk8.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": "ae88cee160f1b204a3a25a7ab1524534",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 49.270,
    "b": 59.910,
    "c": 80.011,
    "alpha": 79.55,
    "beta": 81.38,
    "gamma": 75.74
  },
  "wavelengths": [0.91587],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [41.420,1.710],
    "number_observations": 153246,
    "number_observations_unique": 89368,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.026
      },
      {
        "type": "R(meas)",
        "value": 0.036
      },
      {
        "type": "R(pim)",
        "value": 0.026
      },
      {
        "type": "I/SigI",
        "value": 11.700
      },
      {
        "type": "Completeness",
        "value": 95.400
      },
      {
        "type": "Redundancy",
        "value": 1.700
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.750,1.710],
      "number_observations": 10747,
      "number_observations_unique": 6536,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.416
        },
        {
          "type": "R(meas)",
          "value": 0.588
        },
        {
          "type": "R(pim)",
          "value": 0.416
        },
        {
          "type": "I/SigI",
          "value": 1.100
        },
        {
          "type": "Completeness",
          "value": 94.200
        },
        {
          "type": "Redundancy",
          "value": 1.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.811
        }
      ]
    },
    {
      "resolution_limits": [41.420,7.650],
      "number_observations": 1872,
      "number_observations_unique": 1027,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.016
        },
        {
          "type": "R(meas)",
          "value": 0.022
        },
        {
          "type": "R(pim)",
          "value": 0.016
        },
        {
          "type": "I/SigI",
          "value": 41.300
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 1.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}
  

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


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