Data quality metrics extracted from 1a4s.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": "c62d701ef606b1f2dffdc61a83d4cd16",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 84.17,
    "b": 86.22,
    "c": 88.33,
    "alpha": 105.20,
    "beta": 115.13,
    "gamma": 100.02
  },
  "wavelengths": [0.76840],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20.,2.1],
    "number_observations_unique": 90475,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.0560000
      },
      {
        "type": "I/SigI",
        "value": 15.1
      },
      {
        "type": "Completeness",
        "value": 75.8
      },
      {
        "type": "Redundancy",
        "value": 1.6
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.18,2.10],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.1040000
        },
        {
          "type": "I/SigI",
        "value": 5.0
        },
        {
          "type": "Completeness",
          "value": 38.6
        },
        {
          "type": "Redundancy",
          "value": 1.05
        }
      ]
    }
  ]

}
  

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


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