Data quality metrics extracted from 1upr.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": "4862d7598e8a152bc8b71490e5e0956d",
  "space_group_name": "P 4 21 2",
  "unit_cell": {
    "a": 92.577,
    "b": 92.577,
    "c": 35.571,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97668],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30.000,2.270],
    "number_observations_unique": 7339,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.05500
      },
      {
        "type": "I/SigI",
        "value": 30.2000
      },
      {
        "type": "Completeness",
        "value": 96.7
      },
      {
        "type": "Redundancy",
        "value": 5.100
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.35,2.27],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.32900
        },
        {
          "type": "I/SigI",
          "value": 6.400
        },
        {
          "type": "Completeness",
          "value": 96.2
        },
        {
          "type": "Redundancy",
          "value": 5.00
        }
      ]
    }
  ]

}
  

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


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