Data quality metrics extracted from 30ky.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.3",
  "uuid": "772d8a9e2ce2de6f71f2274272f81877",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 37.701,
    "b": 60.111,
    "c": 77.118,
    "alpha": 70.36,
    "beta": 89.72,
    "gamma": 84.01
  },
  "wavelengths": [0.95374],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [72.61,2.20],
    "number_observations": 193959,
    "number_observations_unique": 32007,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.114
      },
      {
        "type": "R(meas)",
        "value": 0.124
      },
      {
        "type": "R(pim)",
        "value": 0.049
      },
      {
        "type": "I/SigI",
        "value": 9.0
      },
      {
        "type": "Completeness",
        "value": 99.4
      },
      {
        "type": "Redundancy",
        "value": 6.1
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.27,2.20],
      "number_observations": 11676,
      "number_observations_unique": 2659,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.852
        },
        {
          "type": "R(meas)",
          "value": 0.970
        },
        {
          "type": "R(pim)",
          "value": 0.449
        },
        {
          "type": "I/SigI",
          "value": 1.3
        },
        {
          "type": "Redundancy",
          "value": 4.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.748
        }
      ]
    }
  ]

}
  

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


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