Data quality metrics extracted from 5ppt.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": "02ddaca56bad76748e4ac6560da7f2fe",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 55.239,
    "b": 56.316,
    "c": 101.846,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.92000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.070,1.610],
    "number_observations": 274573,
    "number_observations_unique": 39447,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.056
      },
      {
        "type": "R(meas)",
        "value": 0.060
      },
      {
        "type": "R(pim)",
        "value": 0.023
      },
      {
        "type": "I/SigI",
        "value": 22.600
      },
      {
        "type": "Completeness",
        "value": 94.200
      },
      {
        "type": "Redundancy",
        "value": 7.000
      },
      {
        "type": "CC(1/2)",
        "value": 1.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.650,1.610],
      "number_observations": 17118,
      "number_observations_unique": 2633,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.800
        },
        {
          "type": "R(meas)",
          "value": 0.870
        },
        {
          "type": "R(pim)",
          "value": 0.334
        },
        {
          "type": "I/SigI",
          "value": 2.400
        },
        {
          "type": "Completeness",
          "value": 86.400
        },
        {
          "type": "Redundancy",
          "value": 6.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.819
        }
      ]
    },
    {
      "resolution_limits": [29.070,7.190],
      "number_observations": 3426,
      "number_observations_unique": 543,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.017
        },
        {
          "type": "R(meas)",
          "value": 0.018
        },
        {
          "type": "R(pim)",
          "value": 0.007
        },
        {
          "type": "I/SigI",
          "value": 84.200
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 6.300
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    }
  ]

}
  

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


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