Data quality metrics extracted from 4x2u.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": "1f1600220348f6e29146005062ab7642",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 75.472,
    "b": 108.675,
    "c": 118.428,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.95370],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.590,1.500],
    "number_observations": 1701152,
    "number_observations_unique": 152905,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.098
      },
      {
        "type": "R(pim)",
        "value": 0.027
      },
      {
        "type": "I/SigI",
        "value": 19.400
      },
      {
        "type": "Completeness",
        "value": 99.600
      },
      {
        "type": "Redundancy",
        "value": 13.300
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.630,1.500],
      "number_observations": 72529,
      "number_observations_unique": 6101,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.067
        },
        {
          "type": "R(pim)",
          "value": 0.308
        },
        {
          "type": "I/SigI",
          "value": 2.500
        },
        {
          "type": "Completeness",
          "value": 97.000
        },
        {
          "type": "Redundancy",
          "value": 11.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.738
        }
      ]
    }
  ]

}
  

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


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