Data quality metrics extracted from 4ml5.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": "3ae77826e6a88e7e52a6e6be1145a9b4",
  "space_group_name": "F 4 3 2",
  "unit_cell": {
    "a": 184.23,
    "b": 184.23,
    "c": 184.23,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.95400,1.75100,1.73900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [22.51,1.22],
    "number_observations_unique": 79449,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.082
      },
      {
        "type": "I/SigI",
        "value": 17.9
      },
      {
        "type": "Completeness",
        "value": 100.0
      },
      {
        "type": "Redundancy",
        "value": 13.5
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.29,1.22],
      "number_observations_unique": 11391,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.375
        },
        {
          "type": "I/SigI",
          "value": 5.1
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 8.6
        }
      ]
    },
    {
      "resolution_limits": [22.51,3.86],
      "number_observations_unique": 37169,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 38.3
        },
        {
          "type": "Completeness",
          "value": 99.5
        },
        {
          "type": "Redundancy",
          "value": 13.3
        }
      ]
    }
  ]

}
  

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


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