Data quality metrics extracted from 1ps3.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": "81af0cb70c5669c33bf95645ec0f2ca5",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 69.089,
    "b": 109.803,
    "c": 138.896,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.95040],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30,1.80],
    "number_observations_unique": 144642,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.072
      },
      {
        "type": "I/SigI",
        "value": 17.2
      },
      {
        "type": "Completeness",
        "value": 85.3
      },
      {
        "type": "Redundancy",
        "value": 5.25
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.83,1.80],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.18
        },
        {
          "type": "I/SigI",
          "value": 4.1
        },
        {
          "type": "Completeness",
          "value": 83.3
        }
      ]
    }
  ]

}
  

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


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