Data quality metrics extracted from 8r3e.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": "ae295657047649d86f97ea96617a479f",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 96.043,
    "b": 96.113,
    "c": 97.673,
    "alpha": 76.40,
    "beta": 80.72,
    "gamma": 63.19
  },
  "wavelengths": [0.99990],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.79,2.91],
    "number_observations_unique": 31781,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.101
      },
      {
        "type": "R(pim)",
        "value": 0.087
      },
      {
        "type": "I/SigI",
        "value": 6.5
      },
      {
        "type": "Completeness",
        "value": 71.1
      },
      {
        "type": "Redundancy",
        "value": 2
      },
      {
        "type": "CC(1/2)",
        "value": 0.987
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.13,2.91],
      "number_observations_unique": 1590,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.492
        },
        {
          "type": "R(pim)",
          "value": 0.469
        },
        {
          "type": "I/SigI",
          "value": 1.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.385
        }
      ]
    }
  ]

}
  

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


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