Data quality metrics extracted from 6xxq.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": "51f0162fe9dbb2fe520da30ec3cf2ef5",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 133.532,
    "b": 69.312,
    "c": 94.517,
    "alpha": 90.0,
    "beta": 135.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [55.9,3],
    "number_observations_unique": 12346,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.2
      },
      {
        "type": "R(meas)",
        "value": 0.3
      },
      {
        "type": "I/SigI",
        "value": 5.4
      },
      {
        "type": "Completeness",
        "value": 99.8
      },
      {
        "type": "Redundancy",
        "value": 6.3
      },
      {
        "type": "CC(1/2)",
        "value": 0.9
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.1,3],
      "number_observations_unique": 1187,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.3
        },
        {
          "type": "I/SigI",
          "value": 1.2
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.5
        }
      ]
    }
  ]

}
  

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


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