Data quality metrics extracted from 4pa0.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": "b421245c13f42cb49fd13809a46b6c95",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 100.167,
    "b": 88.924,
    "c": 137.786,
    "alpha": 90.00,
    "beta": 93.92,
    "gamma": 90.00
  },
  "wavelengths": [1.07500],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.042,2.250],
    "number_observations_unique": 106961,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.128
      },
      {
        "type": "I/SigI",
        "value": 7.8
      },
      {
        "type": "Completeness",
        "value": 93.8
      },
      {
        "type": "Redundancy",
        "value": 3.2
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.29,2.250],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.499
        },
        {
          "type": "I/SigI",
          "value": 0.8
        },
        {
          "type": "Completeness",
          "value": 84
        },
        {
          "type": "Redundancy",
          "value": 3.3
        }
      ]
    }
  ]

}
  

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


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