Data quality metrics extracted from 7ato.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": "223e29b8bdf8b508bb5c60abf8be864e",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 68.250,
    "b": 83.158,
    "c": 90.115,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97934],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [61.113,1.587],
    "number_observations_unique": 53748,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.059
      },
      {
        "type": "R(pim)",
        "value": 0.024
      },
      {
        "type": "I/SigI",
        "value": 15.8
      },
      {
        "type": "Completeness",
        "value": 95.5
      },
      {
        "type": "Redundancy",
        "value": 7.4
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.706,1.587],
      "number_observations_unique": 2687,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.329
        },
        {
          "type": "R(pim)",
          "value": 0.512
        },
        {
          "type": "Completeness",
          "value": 65.4
        },
        {
          "type": "Redundancy",
          "value": 7.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.599
        }
      ]
    }
  ]

}
  

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


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