Data quality metrics extracted from 9bun.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": "4052ce038c8c66bbeaf30ae38676f787",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 102.424,
    "b": 174.242,
    "c": 87.791,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.09720],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [44.45,1.95],
    "number_observations": 3750599,
    "number_observations_unique": 58528,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.102
      },
      {
        "type": "R(meas)",
        "value": 0.103
      },
      {
        "type": "R(pim)",
        "value": 0.013
      },
      {
        "type": "I/SigI",
        "value": 34.2
      },
      {
        "type": "Completeness",
        "value": 99.9
      },
      {
        "type": "Redundancy",
        "value": 64.1
      },
      {
        "type": "CC(1/2)",
        "value": 1.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.00,1.95],
      "number_observations": 188221,
      "number_observations_unique": 4067,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 8.150
        },
        {
          "type": "R(meas)",
          "value": 8.239
        },
        {
          "type": "R(pim)",
          "value": 1.180
        },
        {
          "type": "I/SigI",
          "value": 0.6
        },
        {
          "type": "Redundancy",
          "value": 46.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.319
        }
      ]
    }
  ]

}
  

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


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