Data quality metrics extracted from 4ang.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": "fda70dbde366ab7d4152291830555fb9",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 281.3,
    "b": 285.4,
    "c": 472.9,
    "alpha": 93.23,
    "beta": 90.03,
    "gamma": 119.45
  },
  "wavelengths": [0.93400],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.00,3.50],
    "number_observations_unique": 259990,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.13
      },
      {
        "type": "Completeness",
        "value": 16.0
      },
      {
        "type": "Redundancy",
        "value": 1.24
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.63,3.50],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.39
        },
        {
          "type": "Completeness",
          "value": 15.0
        },
        {
          "type": "Redundancy",
          "value": 1.08
        }
      ]
    }
  ]

}
  

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


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