Data quality metrics extracted from 7bww.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": "078e44f92172065ccee8f6138e786e78",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 28.156,
    "b": 79.823,
    "c": 89.202,
    "alpha": 90.00,
    "beta": 95.57,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [44.39,1.5],
    "number_observations_unique": 61972,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.049
      },
      {
        "type": "I/SigI",
        "value": 18.9
      },
      {
        "type": "Completeness",
        "value": 98.7
      },
      {
        "type": "Redundancy",
        "value": 6.8
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.53,1.5],
      "number_observations_unique": 2930,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.321
        },
        {
          "type": "I/SigI",
          "value": 4.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.916
        }
      ]
    }
  ]

}
  

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


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