Data quality metrics extracted from 5pes.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": "178424ef5f8606eb07db020b5988b27b",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 82.179,
    "b": 96.980,
    "c": 57.999,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.92000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.000,1.800],
    "number_observations": 140048,
    "number_observations_unique": 21587,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.054
      },
      {
        "type": "R(meas)",
        "value": 0.059
      },
      {
        "type": "R(pim)",
        "value": 0.023
      },
      {
        "type": "I/SigI",
        "value": 18.400
      },
      {
        "type": "Completeness",
        "value": 98.900
      },
      {
        "type": "Redundancy",
        "value": 6.500
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.840,1.800],
      "number_observations": 5409,
      "number_observations_unique": 1055,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.936
        },
        {
          "type": "R(meas)",
          "value": 1.034
        },
        {
          "type": "R(pim)",
          "value": 0.428
        },
        {
          "type": "I/SigI",
          "value": 1.700
        },
        {
          "type": "Completeness",
          "value": 83.200
        },
        {
          "type": "Redundancy",
          "value": 5.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.754
        }
      ]
    },
    {
      "resolution_limits": [29.000,9.010],
      "number_observations": 1243,
      "number_observations_unique": 204,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "R(meas)",
          "value": 0.031
        },
        {
          "type": "R(pim)",
          "value": 0.012
        },
        {
          "type": "I/SigI",
          "value": 57.500
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "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):