Data quality metrics extracted from 5pun.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": "d307cff010029c2f9256224d5553114f",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 54.826,
    "b": 56.364,
    "c": 101.424,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.92000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [22.170,1.840],
    "number_observations": 154148,
    "number_observations_unique": 27374,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.109
      },
      {
        "type": "R(meas)",
        "value": 0.120
      },
      {
        "type": "R(pim)",
        "value": 0.050
      },
      {
        "type": "I/SigI",
        "value": 9.900
      },
      {
        "type": "Completeness",
        "value": 98.100
      },
      {
        "type": "Redundancy",
        "value": 5.600
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.990,1.840],
      "number_observations": 32761,
      "number_observations_unique": 5630,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.718
        },
        {
          "type": "R(meas)",
          "value": 0.789
        },
        {
          "type": "R(pim)",
          "value": 0.322
        },
        {
          "type": "I/SigI",
          "value": 2.600
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 5.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.615
        }
      ]
    },
    {
      "resolution_limits": [22.170,4.870],
      "number_observations": 10050,
      "number_observations_unique": 1643,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "R(meas)",
          "value": 0.045
        },
        {
          "type": "R(pim)",
          "value": 0.018
        },
        {
          "type": "I/SigI",
          "value": 24.900
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 6.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}
  

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


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