Data quality metrics extracted from 4lle.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": "7bac2eb3980f6274d6c6f97ca1a58c96",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 45.235,
    "b": 47.804,
    "c": 49.422,
    "alpha": 75.98,
    "beta": 80.19,
    "gamma": 74.54
  },
  "wavelengths": [0.97928],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [35.0,1.68],
    "number_observations_unique": 42068,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.065
      },
      {
        "type": "I/SigI",
        "value": 41.0
      },
      {
        "type": "Completeness",
        "value": 95.6
      },
      {
        "type": "Redundancy",
        "value": 5.0
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.71,1.68],
      "number_observations_unique": 2146,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.518
        },
        {
          "type": "I/SigI",
          "value": 4.0
        },
        {
          "type": "Completeness",
          "value": 95.9
        },
        {
          "type": "Redundancy",
          "value": 5.0
        }
      ]
    }
  ]

}
  

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


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