Data quality metrics extracted from 8hkj.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": "19e4a388363a36e934229e06e87ea921",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 96.62,
    "b": 126.06,
    "c": 141.44,
    "alpha": 86.66,
    "beta": 79.47,
    "gamma": 84.97
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [91.18,2.80],
    "number_observations": 312136,
    "number_observations_unique": 157761,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.058
      },
      {
        "type": "R(meas)",
        "value": 0.082
      },
      {
        "type": "R(pim)",
        "value": 0.058
      },
      {
        "type": "I/SigI",
        "value": 5.0
      },
      {
        "type": "Completeness",
        "value": 98.1
      },
      {
        "type": "Redundancy",
        "value": 2.0
      },
      {
        "type": "CC(1/2)",
        "value": 0.995
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.85,2.80],
      "number_observations": 15467,
      "number_observations_unique": 7830,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.582
        },
        {
          "type": "R(meas)",
          "value": 0.823
        },
        {
          "type": "R(pim)",
          "value": 0.582
        },
        {
          "type": "I/SigI",
          "value": 1.1
        },
        {
          "type": "Redundancy",
          "value": 2.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.520
        }
      ]
    }
  ]

}
  

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


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