Data quality metrics extracted from 5pnr.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": "69311e31eb34c1dfd04ad90cb8afc7ee",
  "space_group_name": "P 43 21 2",
  "unit_cell": {
    "a": 71.486,
    "b": 71.486,
    "c": 150.419,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97630],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.420,1.140],
    "number_observations": 1143741,
    "number_observations_unique": 120620,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.085
      },
      {
        "type": "R(meas)",
        "value": 0.089
      },
      {
        "type": "R(pim)",
        "value": 0.027
      },
      {
        "type": "I/SigI",
        "value": 13.400
      },
      {
        "type": "Completeness",
        "value": 85.200
      },
      {
        "type": "Redundancy",
        "value": 9.500
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.160,1.140],
      "number_observations": 502,
      "number_observations_unique": 448,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 3.896
        },
        {
          "type": "R(meas)",
          "value": 5.461
        },
        {
          "type": "R(pim)",
          "value": 3.820
        },
        {
          "type": "I/SigI",
          "value": 0.100
        },
        {
          "type": "Completeness",
          "value": 6.600
        },
        {
          "type": "Redundancy",
          "value": 1.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [29.420,6.260],
      "number_observations": 12806,
      "number_observations_unique": 1025,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(meas)",
          "value": 0.033
        },
        {
          "type": "R(pim)",
          "value": 0.009
        },
        {
          "type": "I/SigI",
          "value": 84.300
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 12.500
        }
      ]
    }
  ]

}
  

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


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