Data quality metrics extracted from 5pbq.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": "ff438de2d772f7ee3f18df07250534b1",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 82.307,
    "b": 96.516,
    "c": 57.846,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.92000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [28.920,1.920],
    "number_observations": 112252,
    "number_observations_unique": 17636,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.067
      },
      {
        "type": "R(meas)",
        "value": 0.073
      },
      {
        "type": "R(pim)",
        "value": 0.029
      },
      {
        "type": "I/SigI",
        "value": 19.700
      },
      {
        "type": "Completeness",
        "value": 98.800
      },
      {
        "type": "Redundancy",
        "value": 6.400
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.970,1.920],
      "number_observations": 7113,
      "number_observations_unique": 1190,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.972
        },
        {
          "type": "R(meas)",
          "value": 1.061
        },
        {
          "type": "R(pim)",
          "value": 0.420
        },
        {
          "type": "I/SigI",
          "value": 1.700
        },
        {
          "type": "Completeness",
          "value": 91.600
        },
        {
          "type": "Redundancy",
          "value": 6.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.869
        }
      ]
    },
    {
      "resolution_limits": [28.920,8.600],
      "number_observations": 1434,
      "number_observations_unique": 231,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "R(meas)",
          "value": 0.027
        },
        {
          "type": "R(pim)",
          "value": 0.010
        },
        {
          "type": "I/SigI",
          "value": 63.900
        },
        {
          "type": "Completeness",
          "value": 97.600
        },
        {
          "type": "Redundancy",
          "value": 6.200
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    }
  ]

}
  

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


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