Data quality metrics extracted from 6s9z.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": "26133250b58c2647aed175b435cff83d",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 42.354,
    "b": 41.280,
    "c": 72.421,
    "alpha": 90.000,
    "beta": 104.651,
    "gamma": 90.000
  },
  "wavelengths": [0.79990],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [41.28,0.95],
    "number_observations_unique": 141261,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.063
      },
      {
        "type": "I/SigI",
        "value": 10.69
      },
      {
        "type": "Completeness",
        "value": 92.7
      },
      {
        "type": "Redundancy",
        "value": 3.83
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.01,0.95],
      "number_observations_unique": 19435,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.432
        },
        {
          "type": "I/SigI",
          "value": 2.3
        },
        {
          "type": "Completeness",
          "value": 79.0
        },
        {
          "type": "Redundancy",
          "value": 3.75
        },
        {
          "type": "CC(1/2)",
          "value": 0.798
        }
      ]
    }
  ]

}
  

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


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