Data quality metrics extracted from 6a5e.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": "4df8a409863ee38ee66b56dbaec3d025",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 62.312,
    "b": 62.360,
    "c": 97.478,
    "alpha": 105.72,
    "beta": 91.30,
    "gamma": 108.48
  },
  "wavelengths": [0.98700],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,2.76],
    "number_observations_unique": 32854,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.096
      },
      {
        "type": "I/SigI",
        "value": 20.89
      },
      {
        "type": "Completeness",
        "value": 97.2
      },
      {
        "type": "Redundancy",
        "value": 3.9
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.83,2.76],
      "number_observations_unique": 3150,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.969
        }
      ]
    }
  ]

}
  

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


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