Data quality metrics extracted from 6x9k.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": "b3214750cd81be94ab3328a7a5f6d780",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 161.318,
    "b": 78.336,
    "c": 117.068,
    "alpha": 90.000,
    "beta": 125.761,
    "gamma": 90.000
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.00,2.65],
    "number_observations_unique": 34128,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.132
      },
      {
        "type": "R(pim)",
        "value": 0.048
      },
      {
        "type": "I/SigI",
        "value": 14.8
      },
      {
        "type": "Completeness",
        "value": 98.6
      },
      {
        "type": "Redundancy",
        "value": 7.9
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.74,2.65],
      "number_observations_unique": 3087,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.749
        },
        {
          "type": "R(pim)",
          "value": 0.385
        },
        {
          "type": "I/SigI",
          "value": 1.7
        },
        {
          "type": "Completeness",
          "value": 90.3
        },
        {
          "type": "Redundancy",
          "value": 4.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.545
        }
      ]
    }
  ]

}
  

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


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