Data quality metrics extracted from 4b5k.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": "f71b1a7c801cf2a3fc883d6d90a991a1",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 201.392,
    "b": 122.000,
    "c": 125.670,
    "alpha": 90.00,
    "beta": 115.48,
    "gamma": 90.00
  },
  "wavelengths": [0.96860],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.77,1.70],
    "number_observations_unique": 297340,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.10
      },
      {
        "type": "I/SigI",
        "value": 9.80
      },
      {
        "type": "Completeness",
        "value": 99.1
      },
      {
        "type": "Redundancy",
        "value": 3.3
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.79,1.70],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.41
        },
        {
          "type": "I/SigI",
          "value": 2.40
        },
        {
          "type": "Completeness",
          "value": 97.1
        },
        {
          "type": "Redundancy",
          "value": 2.7
        }
      ]
    }
  ]

}
  

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


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