Data quality metrics extracted from 5q9k.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": "af5461c0d16f6e7dbbb315ce6467a550",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 51.848,
    "b": 56.739,
    "c": 114.640,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.92000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.840,1.780],
    "number_observations": 209880,
    "number_observations_unique": 33238,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.122
      },
      {
        "type": "R(meas)",
        "value": 0.133
      },
      {
        "type": "R(pim)",
        "value": 0.053
      },
      {
        "type": "I/SigI",
        "value": 7.800
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 6.300
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.830,1.780],
      "number_observations": 14512,
      "number_observations_unique": 2416,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.892
        },
        {
          "type": "R(meas)",
          "value": 2.070
        },
        {
          "type": "R(pim)",
          "value": 0.833
        },
        {
          "type": "I/SigI",
          "value": 1.000
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.578
        }
      ]
    },
    {
      "resolution_limits": [50.840,7.960],
      "number_observations": 2716,
      "number_observations_unique": 451,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "R(meas)",
          "value": 0.039
        },
        {
          "type": "R(pim)",
          "value": 0.015
        },
        {
          "type": "I/SigI",
          "value": 24.500
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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