Data quality metrics extracted from 4pc4.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": "429938cd044015cca60d7dc41932d713",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 83.21,
    "b": 85.75,
    "c": 104.47,
    "alpha": 90.00,
    "beta": 104.84,
    "gamma": 90.00
  },
  "wavelengths": [0.97600],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.05,1.80],
    "number_observations_unique": 123486,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.048
      },
      {
        "type": "I/SigI",
        "value": 22.32
      },
      {
        "type": "Completeness",
        "value": 94.9
      },
      {
        "type": "Redundancy",
        "value": 6.44
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.90,1.80],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.55
        },
        {
          "type": "I/SigI",
          "value": 3.48
        },
        {
          "type": "Completeness",
          "value": 73.0
        },
        {
          "type": "Redundancy",
          "value": 5.2
        }
      ]
    }
  ]

}
  

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


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