Data quality metrics extracted from 9r55.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": "eb443805fc95f824f55c80c6c8dbf25a",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 50.076,
    "b": 68.676,
    "c": 88.557,
    "alpha": 90.000,
    "beta": 91.475,
    "gamma": 90.000
  },
  "wavelengths": [0.95374],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [68.69,2.67],
    "number_observations": 123197,
    "number_observations_unique": 17269,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.296
      },
      {
        "type": "R(meas)",
        "value": 0.319
      },
      {
        "type": "R(pim)",
        "value": 0.119
      },
      {
        "type": "I/SigI",
        "value": 6.6
      },
      {
        "type": "Completeness",
        "value": 100.0
      },
      {
        "type": "Redundancy",
        "value": 7.1
      },
      {
        "type": "CC(1/2)",
        "value": 0.983
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.72,2.67],
      "number_observations": 6406,
      "number_observations_unique": 862,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.579
        },
        {
          "type": "R(meas)",
          "value": 2.772
        },
        {
          "type": "R(pim)",
          "value": 1.010
        },
        {
          "type": "I/SigI",
          "value": 0.6
        },
        {
          "type": "Redundancy",
          "value": 7.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.244
        }
      ]
    }
  ]

}
  

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


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