Data quality metrics extracted from 6xk9.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": "8e8926741fdb4dcbf4c3aada4896122f",
  "space_group_name": "P 1 2 1",
  "unit_cell": {
    "a": 157.616,
    "b": 112.041,
    "c": 176.582,
    "alpha": 90.000,
    "beta": 95.791,
    "gamma": 90.000
  },
  "wavelengths": [0.97741],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [74.45,3.64],
    "number_observations_unique": 68917,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.1184
      },
      {
        "type": "R(meas)",
        "value": 0.1419
      },
      {
        "type": "R(pim)",
        "value": 0.07746
      },
      {
        "type": "I/SigI",
        "value": 4.49
      },
      {
        "type": "Completeness",
        "value": 99.82
      },
      {
        "type": "Redundancy",
        "value": 3.3
      },
      {
        "type": "CC(1/2)",
        "value": 0.992
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.77,3.64],
      "number_observations_unique": 6809,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.4706
        },
        {
          "type": "R(meas)",
          "value": 0.5644
        },
        {
          "type": "R(pim)",
          "value": 0.3084
        },
        {
          "type": "I/SigI",
          "value": 2.33
        },
        {
          "type": "CC(1/2)",
          "value": 0.696
        }
      ]
    }
  ]

}
  

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


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