Data quality metrics extracted from 8jkl.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": "d405a96f72b43d381b2f23985e91a865",
  "space_group_name": "P 31 2 1",
  "unit_cell": {
    "a": 117.56,
    "b": 117.56,
    "c": 150.51,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97520],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [38.48,2.94],
    "number_observations": 516859,
    "number_observations_unique": 26113,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.228
      },
      {
        "type": "R(meas)",
        "value": 0.234
      },
      {
        "type": "R(pim)",
        "value": 0.052
      },
      {
        "type": "I/SigI",
        "value": 14.0
      },
      {
        "type": "Completeness",
        "value": 99.9
      },
      {
        "type": "Redundancy",
        "value": 19.8
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.02,2.94],
      "number_observations": 36412,
      "number_observations_unique": 1894,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.923
        },
        {
          "type": "R(meas)",
          "value": 1.976
        },
        {
          "type": "R(pim)",
          "value": 0.449
        },
        {
          "type": "I/SigI",
          "value": 2.0
        },
        {
          "type": "Redundancy",
          "value": 19.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.785
        }
      ]
    }
  ]

}
  

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


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