Data quality metrics extracted from 4b4h.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": "f708bbf68b6c8738b2760d6a997a09a8",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 42.75,
    "b": 93.35,
    "c": 96.59,
    "alpha": 90.00,
    "beta": 90.02,
    "gamma": 90.00
  },
  "wavelengths": [0.93400],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [26.50,1.50],
    "number_observations_unique": 106191,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.07
      },
      {
        "type": "I/SigI",
        "value": 14.20
      },
      {
        "type": "Completeness",
        "value": 87.7
      },
      {
        "type": "Redundancy",
        "value": 2.6
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.80,1.50],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.16
        },
        {
          "type": "I/SigI",
          "value": 7.90
        },
        {
          "type": "Completeness",
          "value": 87.9
        },
        {
          "type": "Redundancy",
          "value": 2.6
        }
      ]
    }
  ]

}
  

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


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