Data quality metrics extracted from 6grs.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": "9a38857c83e9ea5673c4a17f96294caa",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 54.690,
    "b": 185.289,
    "c": 99.080,
    "alpha": 90.00,
    "beta": 105.56,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [52.69,3.4],
    "number_observations_unique": 25778,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.108
      },
      {
        "type": "I/SigI",
        "value": 6.9
      },
      {
        "type": "Completeness",
        "value": 98.8
      },
      {
        "type": "Redundancy",
        "value": 3.2
      },
      {
        "type": "CC(1/2)",
        "value": 0.949
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.63,3.4],
      "number_observations_unique": 4683,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.824
        },
        {
          "type": "I/SigI",
          "value": 1.8
        },
        {
          "type": "Completeness",
          "value": 99.2
        },
        {
          "type": "Redundancy",
          "value": 3.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.586
        }
      ]
    }
  ]

}
  

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


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