Data quality metrics extracted from 3hqm.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": "83b7f7be76ec8fa364e2a3efe9ada33e",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 44.281,
    "b": 48.100,
    "c": 49.860,
    "alpha": 63.00,
    "beta": 64.04,
    "gamma": 62.89
  },
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,1.74],
    "number_observations_unique": 31963,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.031
      },
      {
        "type": "I/SigI",
        "value": 30.3
      },
      {
        "type": "Redundancy",
        "value": 2.0
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.80,1.74],
      "number_observations_unique": 2996,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "I/SigI",
          "value": 9.5
        },
        {
          "type": "Redundancy",
          "value": 1.9
        }
      ]
    }
  ]

}
  

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


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