Data quality metrics extracted from 9qb6.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": "951384a9af25ce7a1a4bd517695026dd",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 46.453,
    "b": 47.708,
    "c": 50.496,
    "alpha": 66.624,
    "beta": 89.797,
    "gamma": 88.433
  },
  "wavelengths": [0.91840],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.434,1.05],
    "number_observations_unique": 136261,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.047
      },
      {
        "type": "R(pim)",
        "value": 0.019
      },
      {
        "type": "I/SigI",
        "value": 15.9
      },
      {
        "type": "Completeness",
        "value": 74.0
      },
      {
        "type": "Redundancy",
        "value": 6.9
      },
      {
        "type": "CC(1/2)",
        "value": 1
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.154,1.05],
      "number_observations_unique": 6813,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.965
        },
        {
          "type": "R(pim)",
          "value": 0.4
        },
        {
          "type": "I/SigI",
          "value": 1.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.685
        }
      ]
    }
  ]

}
  

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


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