Data quality metrics extracted from 8qaa.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": "ba554203124bc60f602253cd07c4b333",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 29.274,
    "b": 89.496,
    "c": 32.667,
    "alpha": 90.00,
    "beta": 115.21,
    "gamma": 90.00
  },
  "wavelengths": [0.98000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [44.75,1.6],
    "number_observations_unique": 19749,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.1184
      },
      {
        "type": "R(meas)",
        "value": 0.1285
      },
      {
        "type": "R(pim)",
        "value": 0.0493
      },
      {
        "type": "I/SigI",
        "value": 8.63
      },
      {
        "type": "Completeness",
        "value": 98.26
      },
      {
        "type": "Redundancy",
        "value": 7.0
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.657,1.6],
      "number_observations_unique": 19709,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.8176
        },
        {
          "type": "R(meas)",
          "value": 0.8881
        },
        {
          "type": "R(pim)",
          "value": 0.3437
        },
        {
          "type": "I/SigI",
          "value": 1.11
        },
        {
          "type": "Completeness",
          "value": 96.93
        },
        {
          "type": "Redundancy",
          "value": 6.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.783
        }
      ]
    }
  ]

}
  

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


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