Data quality metrics extracted from 3kq5.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": "19b43e2b5c83d77644a76c6712bf1d0f",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 124.245,
    "b": 41.375,
    "c": 85.401,
    "alpha": 90.00,
    "beta": 115.61,
    "gamma": 90.00
  },
  "wavelengths": [0.97958],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.245,2.000],
    "number_observations_unique": 25952,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.109
      },
      {
        "type": "I/SigI",
        "value": 10.9
      },
      {
        "type": "Completeness",
        "value": 96.700
      },
      {
        "type": "Redundancy",
        "value": 6.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.11,2.00],
      "number_observations_unique": 3723,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.452
        },
        {
          "type": "I/SigI",
          "value": 3.6
        },
        {
          "type": "Completeness",
          "value": 96.2
        },
        {
          "type": "Redundancy",
          "value": 6.2
        }
      ]
    }
  ]

}
  

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


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