Data quality metrics extracted from 3c3c.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": "7456fe479672eb29d88a67609f872e74",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 35.789,
    "b": 55.824,
    "c": 94.497,
    "alpha": 78.95,
    "beta": 84.51,
    "gamma": 83.23
  },
  "wavelengths": [0.93300],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [43.6,2.4],
    "number_observations_unique": 24806,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.126
      },
      {
        "type": "I/SigI",
        "value": 11.0
      },
      {
        "type": "Completeness",
        "value": 92.3
      },
      {
        "type": "Redundancy",
        "value": 3.1
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.53,2.4],
      "number_observations_unique": 3617,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.595
        },
        {
          "type": "I/SigI",
          "value": 2.0
        },
        {
          "type": "Completeness",
          "value": 92.3
        },
        {
          "type": "Redundancy",
          "value": 3.1
        }
      ]
    }
  ]

}
  

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


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