Data quality metrics extracted from 5pk7.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": "1f719e90443419dcac997a118061e910",
  "space_group_name": "P 43 21 2",
  "unit_cell": {
    "a": 71.529,
    "b": 71.529,
    "c": 150.466,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97630],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.440,1.290],
    "number_observations": 1075313,
    "number_observations_unique": 98117,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.064
      },
      {
        "type": "R(meas)",
        "value": 0.067
      },
      {
        "type": "R(pim)",
        "value": 0.019
      },
      {
        "type": "I/SigI",
        "value": 19.900
      },
      {
        "type": "Completeness",
        "value": 99.400
      },
      {
        "type": "Redundancy",
        "value": 11.000
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.310,1.290],
      "number_observations": 16108,
      "number_observations_unique": 4364,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.715
        },
        {
          "type": "R(meas)",
          "value": 0.829
        },
        {
          "type": "R(pim)",
          "value": 0.403
        },
        {
          "type": "I/SigI",
          "value": 1.700
        },
        {
          "type": "Completeness",
          "value": 90.300
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.655
        }
      ]
    },
    {
      "resolution_limits": [29.440,7.070],
      "number_observations": 7986,
      "number_observations_unique": 729,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "R(meas)",
          "value": 0.049
        },
        {
          "type": "R(pim)",
          "value": 0.015
        },
        {
          "type": "I/SigI",
          "value": 51.700
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 11.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    }
  ]

}
  

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


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