Data quality metrics extracted from 4att.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": "54123ec74b5668bd93ecb81063e9fcf8",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 31.01,
    "b": 42.30,
    "c": 96.35,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.98000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.18,1.25],
    "number_observations_unique": 33506,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.06
      },
      {
        "type": "I/SigI",
        "value": 17.90
      },
      {
        "type": "Completeness",
        "value": 93.8
      },
      {
        "type": "Redundancy",
        "value": 4.3
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.40,1.25],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.42
        },
        {
          "type": "I/SigI",
          "value": 4.17
        },
        {
          "type": "Completeness",
          "value": 86
        },
        {
          "type": "Redundancy",
          "value": 3.2
        }
      ]
    }
  ]

}
  

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


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