Data quality metrics extracted from 7hoh.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": "7274b714052d3ffa05e79093c135451a",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 85.89,
    "b": 56.80,
    "c": 64.34,
    "alpha": 90.0,
    "beta": 94.7,
    "gamma": 90.0
  },
  "wavelengths": [0.94054],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [38.93,1.31],
    "number_observations": 505285,
    "number_observations_unique": 71782,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.071
      },
      {
        "type": "R(meas)",
        "value": 0.077
      },
      {
        "type": "R(pim)",
        "value": 0.029
      },
      {
        "type": "I/SigI",
        "value": 13.4
      },
      {
        "type": "Completeness",
        "value": 97.0
      },
      {
        "type": "Redundancy",
        "value": 7.0
      },
      {
        "type": "CC(1/2)",
        "value": 1.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.34,1.31],
      "number_observations": 36192,
      "number_observations_unique": 5214,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.467
        },
        {
          "type": "R(meas)",
          "value": 2.665
        },
        {
          "type": "R(pim)",
          "value": 0.999
        },
        {
          "type": "I/SigI",
          "value": 0.8
        },
        {
          "type": "Redundancy",
          "value": 6.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.304
        }
      ]
    }
  ]

}
  

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


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