Data quality metrics extracted from 6e6k.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": "837a47b300fee98c7755a14025acbda5",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 35.039,
    "b": 57.390,
    "c": 67.990,
    "alpha": 90.00,
    "beta": 103.67,
    "gamma": 90.00
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [33.03,1.3],
    "number_observations_unique": 30515,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.11
      },
      {
        "type": "R(meas)",
        "value": 0.133
      },
      {
        "type": "R(pim)",
        "value": 0.073
      },
      {
        "type": "I/SigI",
        "value": 7.7
      },
      {
        "type": "Completeness",
        "value": 95
      },
      {
        "type": "Redundancy",
        "value": 6.1
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.32,1.30],
      "number_observations_unique": 1482,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.71
        },
        {
          "type": "R(meas)",
          "value": 0.86
        },
        {
          "type": "R(pim)",
          "value": 0.49
        },
        {
          "type": "I/SigI",
          "value": 2.3
        },
        {
          "type": "Completeness",
          "value": 96.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.47
        }
      ]
    }
  ]

}
  

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


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