Data quality metrics extracted from 6l6s.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": "b5918a2804810ecda6b6813af3fa8d6d",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 44.265,
    "b": 82.348,
    "c": 122.444,
    "alpha": 90.000,
    "beta": 94.927,
    "gamma": 90.000
  },
  "wavelengths": [0.99700],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,2.06],
    "number_observations_unique": 26965,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.05
      },
      {
        "type": "I/SigI",
        "value": 34.2
      },
      {
        "type": "Completeness",
        "value": 99.4
      },
      {
        "type": "Redundancy",
        "value": 6.8
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.14,2.07],
      "number_observations_unique": 2675,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.57
        },
        {
          "type": "I/SigI",
          "value": 4.1
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 6.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.914
        }
      ]
    }
  ]

}
  

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


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