Data quality metrics extracted from 1r85.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": "bfb392f7f4ccb1b59b6fd515299f9ef7",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 121.51,
    "b": 61.71,
    "c": 89.09,
    "alpha": 90.00,
    "beta": 119.07,
    "gamma": 90.00
  },
  "wavelengths": [1.00923,1.01000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40,1.45],
    "number_observations_unique": 383803,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.07
      },
      {
        "type": "I/SigI",
        "value": 10.3
      },
      {
        "type": "Completeness",
        "value": 94.1
      },
      {
        "type": "Redundancy",
        "value": 4
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.48,1.45],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.468
        },
        {
          "type": "Completeness",
          "value": 49.0
        }
      ]
    }
  ]

}
  

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


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