Data quality metrics extracted from 6x44.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": "d49353e09e5db252c9dadc4f6eb45ddf",
  "space_group_name": "P 2 2 21",
  "unit_cell": {
    "a": 77.665,
    "b": 78.937,
    "c": 178.712,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.03930],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.55,2.197],
    "number_observations_unique": 56459,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.1162
      },
      {
        "type": "R(meas)",
        "value": 0.1252
      },
      {
        "type": "R(pim)",
        "value": 0.04576
      },
      {
        "type": "I/SigI",
        "value": 11.56
      },
      {
        "type": "Completeness",
        "value": 99.07
      },
      {
        "type": "Redundancy",
        "value": 7.3
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.276,2.197],
      "number_observations_unique": 5430,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.9169
        },
        {
          "type": "R(meas)",
          "value": 0.9851
        },
        {
          "type": "R(pim)",
          "value": 0.3555
        },
        {
          "type": "Completeness",
          "value": 97.12
        },
        {
          "type": "Redundancy",
          "value": 7.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.737
        }
      ]
    }
  ]

}
  

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


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