Data quality metrics extracted from 8u45.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": "2fb686039f1ceb442a20ea4879b5e8bc",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 42.910,
    "b": 94.592,
    "c": 52.925,
    "alpha": 90.0,
    "beta": 103.2,
    "gamma": 90.0
  },
  "wavelengths": [1.77115],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [38.21,2.10],
    "number_observations": 105471,
    "number_observations_unique": 22839,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.111
      },
      {
        "type": "R(meas)",
        "value": 0.136
      },
      {
        "type": "R(pim)",
        "value": 0.062
      },
      {
        "type": "I/SigI",
        "value": 5.5
      },
      {
        "type": "Completeness",
        "value": 95.1
      },
      {
        "type": "Redundancy",
        "value": 4.6
      },
      {
        "type": "CC(1/2)",
        "value": 0.993
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.21,2.10],
      "number_observations_unique": 2900,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.874
        },
        {
          "type": "R(meas)",
          "value": 1.0
        },
        {
          "type": "R(pim)",
          "value": 0.537
        },
        {
          "type": "Redundancy",
          "value": 3.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.331
        }
      ]
    }
  ]

}
  

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


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