Data quality metrics extracted from 8x33.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": "f30f1e3aec58d5db14d18b6f51803f91",
  "space_group_name": "P 61",
  "unit_cell": {
    "a": 96.236,
    "b": 96.236,
    "c": 148.889,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97920],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [83.34,3.20],
    "number_observations_unique": 12954,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.402
      },
      {
        "type": "R(meas)",
        "value": 0.430
      },
      {
        "type": "R(pim)",
        "value": 0.149
      },
      {
        "type": "I/SigI",
        "value": 5.2
      },
      {
        "type": "Completeness",
        "value": 100
      },
      {
        "type": "Redundancy",
        "value": 8.2
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.37,3.20],
      "number_observations_unique": 1856,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.35
        },
        {
          "type": "R(meas)",
          "value": 2.51
        },
        {
          "type": "R(pim)",
          "value": 0.875
        },
        {
          "type": "I/SigI",
          "value": 1.8
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 8.3
        }
      ]
    }
  ]

}
  

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


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