Data quality metrics extracted from 4qqg.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": "9f1215916a22b842224b37c7375e1fce",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 43.544,
    "b": 59.986,
    "c": 101.638,
    "alpha": 90.00,
    "beta": 100.65,
    "gamma": 90.00
  },
  "wavelengths": [1.28300],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [42.260,2.800],
    "number_observations_unique": 12878,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.134
      },
      {
        "type": "I/SigI",
        "value": 10.100
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 3.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.950,2.800],
      "number_observations": 6923,
      "number_observations_unique": 1879,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.565
        },
        {
          "type": "I/SigI",
          "value": 2.800
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [42.260,8.850],
      "number_observations": 1466,
      "number_observations_unique": 429,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 24.000
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 3.400
        }
      ]
    }
  ]

}
  

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


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