Data quality metrics extracted from 1h3o.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": "0ec3834b37570cdf517ab55b78f00f4a",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 112.940,
    "b": 36.825,
    "c": 73.948,
    "alpha": 90.00,
    "beta": 97.85,
    "gamma": 90.00
  },
  "wavelengths": [0.90730,0.97740],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20.000,2.300],
    "number_observations_unique": 24237,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.03400
      },
      {
        "type": "I/SigI",
        "value": 19.9000
      },
      {
        "type": "Completeness",
        "value": 92.3
      },
      {
        "type": "Redundancy",
        "value": 1.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.38,2.30],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.16700
        },
        {
          "type": "I/SigI",
          "value": 4.450
        },
        {
          "type": "Completeness",
          "value": 90.1
        },
        {
          "type": "Redundancy",
          "value": 1.50
        }
      ]
    }
  ]

}
  

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


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