Data quality metrics extracted from 8q1f.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": "2a12f15b931e03279603d35ebf55f65d",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 32.023,
    "b": 79.663,
    "c": 79.848,
    "alpha": 90.000,
    "beta": 97.614,
    "gamma": 90.000
  },
  "wavelengths": [0.98010],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [39.83,1.01],
    "number_observations_unique": 166355,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.038
      },
      {
        "type": "R(pim)",
        "value": 0.016
      },
      {
        "type": "I/SigI",
        "value": 26.0
      },
      {
        "type": "Completeness",
        "value": 80.3
      },
      {
        "type": "Redundancy",
        "value": 6.3
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.03,1.01],
      "number_observations_unique": 1151,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.494
        },
        {
          "type": "R(pim)",
          "value": 0.386
        },
        {
          "type": "I/SigI",
          "value": 0.8
        },
        {
          "type": "Redundancy",
          "value": 1.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.743
        }
      ]
    }
  ]

}
  

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


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