Data quality metrics extracted from 8p91.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": "aa49a45aac75737f0e8adb09b6ef1cfb",
  "space_group_name": "P 6",
  "unit_cell": {
    "a": 65.145,
    "b": 65.145,
    "c": 27.679,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [21.32,1.40],
    "number_observations": 68788,
    "number_observations_unique": 13426,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.095
      },
      {
        "type": "R(meas)",
        "value": 0.106
      },
      {
        "type": "R(pim)",
        "value": 0.045
      },
      {
        "type": "I/SigI",
        "value": 10.7
      },
      {
        "type": "Completeness",
        "value": 99.9
      },
      {
        "type": "Redundancy",
        "value": 5.1
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.42,1.40],
      "number_observations": 2424,
      "number_observations_unique": 663,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.730
        },
        {
          "type": "R(meas)",
          "value": 0.856
        },
        {
          "type": "R(pim)",
          "value": 0.442
        },
        {
          "type": "I/SigI",
          "value": 1.6
        },
        {
          "type": "Redundancy",
          "value": 3.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.478
        }
      ]
    }
  ]

}
  

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


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