Data quality metrics extracted from 3hhq.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": "c206d0cbb39b3633f6d0f336ee53c7c4",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 95.461,
    "b": 95.466,
    "c": 97.594,
    "alpha": 98.79,
    "beta": 97.42,
    "gamma": 107.13
  },
  "wavelengths": [1.54178],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,2.00],
    "number_observations_unique": 191238,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.058
      },
      {
        "type": "I/SigI",
        "value": 19.13
      },
      {
        "type": "Completeness",
        "value": 89.2
      },
      {
        "type": "Redundancy",
        "value": 3.4
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.07,2.00],
      "number_observations_unique": 19074,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.441
        },
        {
          "type": "I/SigI",
          "value": 3.45
        },
        {
          "type": "Completeness",
          "value": 88.3
        },
        {
          "type": "Redundancy",
          "value": 3.2
        }
      ]
    }
  ]

}
  

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


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