Data quality metrics extracted from 5pbd.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": "c497caa2d2431c98a74b2935de0c2ac6",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 82.577,
    "b": 96.721,
    "c": 58.029,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.92000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.010,1.780],
    "number_observations": 148969,
    "number_observations_unique": 22736,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.051
      },
      {
        "type": "R(meas)",
        "value": 0.055
      },
      {
        "type": "R(pim)",
        "value": 0.021
      },
      {
        "type": "I/SigI",
        "value": 20.100
      },
      {
        "type": "Completeness",
        "value": 99.500
      },
      {
        "type": "Redundancy",
        "value": 6.600
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.810,1.780],
      "number_observations": 7756,
      "number_observations_unique": 1260,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.844
        },
        {
          "type": "R(meas)",
          "value": 0.920
        },
        {
          "type": "R(pim)",
          "value": 0.362
        },
        {
          "type": "I/SigI",
          "value": 2.100
        },
        {
          "type": "Completeness",
          "value": 93.600
        },
        {
          "type": "Redundancy",
          "value": 6.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.866
        }
      ]
    },
    {
      "resolution_limits": [29.010,8.880],
      "number_observations": 1272,
      "number_observations_unique": 212,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(meas)",
          "value": 0.035
        },
        {
          "type": "R(pim)",
          "value": 0.014
        },
        {
          "type": "I/SigI",
          "value": 58.900
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 6.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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