Data quality metrics extracted from 8aij.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": "92f2173cb23a1d078b1c873ae9198fe1",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 45.376,
    "b": 51.589,
    "c": 52.604,
    "alpha": 101.809,
    "beta": 99.474,
    "gamma": 115.811
  },
  "wavelengths": [0.98010],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.69,1.50],
    "number_observations_unique": 211861,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.051
      },
      {
        "type": "R(meas)",
        "value": 0.072
      },
      {
        "type": "R(pim)",
        "value": 0.051
      },
      {
        "type": "I/SigI",
        "value": 12.9
      },
      {
        "type": "Completeness",
        "value": 95.50
      },
      {
        "type": "Redundancy",
        "value": 3.4
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.53,1.50],
      "number_observations_unique": 9941,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.53
        },
        {
          "type": "R(meas)",
          "value": 0.45
        },
        {
          "type": "R(pim)",
          "value": 0.318
        },
        {
          "type": "I/SigI",
          "value": 3.4
        },
        {
          "type": "Completeness",
          "value": 92.49
        },
        {
          "type": "Redundancy",
          "value": 3.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.881
        }
      ]
    }
  ]

}
  

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


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