Data quality metrics extracted from 8our.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": "009c441f0b51c5218a52b06d87b15ce1",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 57.143,
    "b": 39.241,
    "c": 59.745,
    "alpha": 90.0,
    "beta": 104.4,
    "gamma": 90.0
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [32.48,1.95],
    "number_observations": 63057,
    "number_observations_unique": 18960,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.170
      },
      {
        "type": "R(meas)",
        "value": 0.203
      },
      {
        "type": "R(pim)",
        "value": 0.110
      },
      {
        "type": "I/SigI",
        "value": 4.5
      },
      {
        "type": "Completeness",
        "value": 99.8
      },
      {
        "type": "Redundancy",
        "value": 3.3
      },
      {
        "type": "CC(1/2)",
        "value": 0.978
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.00,1.95],
      "number_observations": 4399,
      "number_observations_unique": 1318,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.902
        },
        {
          "type": "R(meas)",
          "value": 1.073
        },
        {
          "type": "R(pim)",
          "value": 0.576
        },
        {
          "type": "I/SigI",
          "value": 1.8
        },
        {
          "type": "Redundancy",
          "value": 3.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.596
        }
      ]
    }
  ]

}
  

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


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