Data quality metrics extracted from 13uu.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.3",
  "uuid": "b94cda7b8ad5950ff8909bc19318cd0a",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 35.780,
    "b": 64.677,
    "c": 73.444,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.11600],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.54,2.07],
    "number_observations": 32610,
    "number_observations_unique": 10137,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.094
      },
      {
        "type": "R(meas)",
        "value": 0.109
      },
      {
        "type": "R(pim)",
        "value": 0.054
      },
      {
        "type": "I/SigI",
        "value": 9.0
      },
      {
        "type": "Completeness",
        "value": 93.9
      },
      {
        "type": "Redundancy",
        "value": 3.2
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.13,2.07],
      "number_observations": 2512,
      "number_observations_unique": 809,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.588
        },
        {
          "type": "R(meas)",
          "value": 1.849
        },
        {
          "type": "R(pim)",
          "value": 0.921
        },
        {
          "type": "I/SigI",
          "value": 1.5
        },
        {
          "type": "Redundancy",
          "value": 3.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.296
        }
      ]
    }
  ]

}
  

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


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