Data quality metrics extracted from 8ifs.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": "3ebcb4d34edc32d2dbfcb977dd6e5d19",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 54.542,
    "b": 82.106,
    "c": 86.394,
    "alpha": 90.00,
    "beta": 96.91,
    "gamma": 90.00
  },
  "wavelengths": [0.97900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [59.31,2.46],
    "number_observations": 177163,
    "number_observations_unique": 27141,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.101
      },
      {
        "type": "R(meas)",
        "value": 0.110
      },
      {
        "type": "R(pim)",
        "value": 0.043
      },
      {
        "type": "I/SigI",
        "value": 9.4
      },
      {
        "type": "Completeness",
        "value": 97.8
      },
      {
        "type": "Redundancy",
        "value": 6.5
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.59,2.46],
      "number_observations": 26636,
      "number_observations_unique": 4054,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.634
        },
        {
          "type": "R(meas)",
          "value": 0.689
        },
        {
          "type": "R(pim)",
          "value": 0.266
        },
        {
          "type": "I/SigI",
          "value": 2.5
        },
        {
          "type": "Redundancy",
          "value": 6.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.952
        }
      ]
    }
  ]

}
  

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


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