Data quality metrics extracted from 5a3a.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": "a121f590f2ab8dac7f7b2a5fbe338c21",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 34.16,
    "b": 41.51,
    "c": 51.23,
    "alpha": 99.87,
    "beta": 94.63,
    "gamma": 90.77
  },
  "wavelengths": [0.92000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [34.81,1.54],
    "number_observations_unique": 36095,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.06
      },
      {
        "type": "I/SigI",
        "value": 10.60
      },
      {
        "type": "Completeness",
        "value": 88.3
      },
      {
        "type": "Redundancy",
        "value": 3.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.58,1.54],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.55
        },
        {
          "type": "I/SigI",
          "value": 2.00
        },
        {
          "type": "Completeness",
          "value": 82.8
        },
        {
          "type": "Redundancy",
          "value": 3.8
        }
      ]
    }
  ]

}
  

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


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