Data quality metrics extracted from 6xix.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": "29d7e85dd7dad31dd273e7788e49cfe8",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 72.95,
    "b": 76.55,
    "c": 93.59,
    "alpha": 118.403,
    "beta": 89.606,
    "gamma": 103.065
  },
  "wavelengths": [0.97900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [81.57,2.1],
    "number_observations_unique": 91216,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.068
      },
      {
        "type": "I/SigI",
        "value": 9.16
      },
      {
        "type": "Completeness",
        "value": 90.4
      },
      {
        "type": "Redundancy",
        "value": 2.13
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.2,2.1],
      "number_observations_unique": 12132,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.176
        },
        {
          "type": "I/SigI",
          "value": 4.76
        },
        {
          "type": "Completeness",
          "value": 92.2
        },
        {
          "type": "Redundancy",
          "value": 2.16
        }
      ]
    }
  ]

}
  

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


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