Data quality metrics extracted from 5pnu.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": "00c23dc2bf58b4dd475d5d0a83edf8cf",
  "space_group_name": "P 43 21 2",
  "unit_cell": {
    "a": 71.663,
    "b": 71.663,
    "c": 150.645,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97630],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.490,1.140],
    "number_observations": 1231130,
    "number_observations_unique": 120605,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.085
      },
      {
        "type": "R(meas)",
        "value": 0.090
      },
      {
        "type": "R(pim)",
        "value": 0.027
      },
      {
        "type": "I/SigI",
        "value": 14.400
      },
      {
        "type": "Completeness",
        "value": 84.700
      },
      {
        "type": "Redundancy",
        "value": 10.200
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.160,1.140],
      "number_observations": 1080,
      "number_observations_unique": 728,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.466
        },
        {
          "type": "R(meas)",
          "value": 1.956
        },
        {
          "type": "R(pim)",
          "value": 1.279
        },
        {
          "type": "I/SigI",
          "value": 0.300
        },
        {
          "type": "Completeness",
          "value": 10.600
        },
        {
          "type": "Redundancy",
          "value": 1.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.120
        }
      ]
    },
    {
      "resolution_limits": [29.490,6.260],
      "number_observations": 12964,
      "number_observations_unique": 1031,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(meas)",
          "value": 0.034
        },
        {
          "type": "R(pim)",
          "value": 0.010
        },
        {
          "type": "I/SigI",
          "value": 62.300
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 12.600
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    }
  ]

}
  

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


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