Data quality metrics extracted from 6pze.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": "84a378c9b85d6a6e1a15ae03c0b7f83d",
  "space_group_name": "P 4 21 2",
  "unit_cell": {
    "a": 161.268,
    "b": 161.268,
    "c": 87.382,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97946],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.8,2.30],
    "number_observations_unique": 51133,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.12
      },
      {
        "type": "R(pim)",
        "value": 0.05
      },
      {
        "type": "I/SigI",
        "value": 11.7
      },
      {
        "type": "Completeness",
        "value": 98.3
      },
      {
        "type": "Redundancy",
        "value": 6.6
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.35,2.30],
      "number_observations_unique": 3164,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.62
        },
        {
          "type": "R(pim)",
          "value": 0.26
        },
        {
          "type": "I/SigI",
          "value": 2.1
        },
        {
          "type": "Completeness",
          "value": 99.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.962
        }
      ]
    }
  ]

}
  

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


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