Data quality metrics extracted from 4pdd.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": "ddf57fa291b321057c09608fdd3e451d",
  "space_group_name": "I 1 2 1",
  "unit_cell": {
    "a": 88.521,
    "b": 126.647,
    "c": 92.023,
    "alpha": 90.00,
    "beta": 113.21,
    "gamma": 90.00
  },
  "wavelengths": [0.97930],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [31.590,1.700],
    "number_observations": 348728,
    "number_observations_unique": 101896,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.097
      },
      {
        "type": "R(pim)",
        "value": 0.061
      },
      {
        "type": "I/SigI",
        "value": 6.100
      },
      {
        "type": "Completeness",
        "value": 99.800
      },
      {
        "type": "Redundancy",
        "value": 3.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.730,1.700],
      "number_observations": 16437,
      "number_observations_unique": 5015,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.670
        },
        {
          "type": "R(pim)",
          "value": 0.436
        },
        {
          "type": "I/SigI",
          "value": 1.400
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.300
        }
      ]
    },
    {
      "resolution_limits": [31.590,9.310],
      "number_observations": 1941,
      "number_observations_unique": 605,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(pim)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 12.800
        },
        {
          "type": "Completeness",
          "value": 92.500
        },
        {
          "type": "Redundancy",
          "value": 3.200
        }
      ]
    }
  ]

}
  

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


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