Data quality metrics extracted from 4c2h.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": "14977e9223ba63091d7f13e4ed78b3ae",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 54.112,
    "b": 70.856,
    "c": 77.343,
    "alpha": 63.62,
    "beta": 76.84,
    "gamma": 76.45
  },
  "wavelengths": [0.97900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.10,1.95],
    "number_observations_unique": 67539,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.10
      },
      {
        "type": "I/SigI",
        "value": 8.30
      },
      {
        "type": "Completeness",
        "value": 93.9
      },
      {
        "type": "Redundancy",
        "value": 2.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.06,1.95],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.51
        },
        {
          "type": "I/SigI",
          "value": 1.80
        },
        {
          "type": "Completeness",
          "value": 84.6
        },
        {
          "type": "Redundancy",
          "value": 1.8
        }
      ]
    }
  ]

}
  

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


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