Data quality metrics extracted from 4es4.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": "2dbae2f82e58e6c65c2b549981bd80a6",
  "space_group_name": "P 31 2 1",
  "unit_cell": {
    "a": 132.486,
    "b": 132.486,
    "c": 145.685,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97939],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,2.90],
    "number_observations_unique": 33268,
    "quality_factors": [
      {
        "type": "Completeness",
        "value": 99.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.00,2.90],
      "number_observations_unique": 3258,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.748
        },
        {
          "type": "I/SigI",
          "value": 5.03
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 11.0
        }
      ]
    },
    {
      "resolution_limits": [50.0,6.24],
      "number_observations_unique": 3459,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "I/SigI",
          "value": 73.13
        },
        {
          "type": "Completeness",
          "value": 98.3
        },
        {
          "type": "Redundancy",
          "value": 9.9
        }
      ]
    }
  ]

}
  

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


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