Data quality metrics extracted from 6a4s.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": "cbac9b4f185be59a8abcad767d2fcd39",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 67.452,
    "b": 42.933,
    "c": 89.149,
    "alpha": 90.00,
    "beta": 106.39,
    "gamma": 90.00
  },
  "wavelengths": [0.97949],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.77,1.90],
    "number_observations_unique": 38789,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.053
      },
      {
        "type": "R(meas)",
        "value": 0.064
      },
      {
        "type": "R(pim)",
        "value": 0.035
      },
      {
        "type": "I/SigI",
        "value": 16.9
      },
      {
        "type": "Completeness",
        "value": 99.4
      },
      {
        "type": "Redundancy",
        "value": 3.2
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.94,1.90],
      "number_observations_unique": 2495,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.388
        },
        {
          "type": "R(meas)",
          "value": 0.465
        },
        {
          "type": "R(pim)",
          "value": 0.254
        },
        {
          "type": "I/SigI",
          "value": 3.2
        },
        {
          "type": "Completeness",
          "value": 99.3
        },
        {
          "type": "Redundancy",
          "value": 3.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.886
        }
      ]
    }
  ]

}
  

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


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