Data quality metrics extracted from 5aa5.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": "899dbaa2eb1f68f67b14a58449d94283",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 81.780,
    "b": 267.971,
    "c": 144.686,
    "alpha": 90.00,
    "beta": 106.58,
    "gamma": 90.00
  },
  "wavelengths": [1.48500],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.97,2.497],
    "number_observations_unique": 200461,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.17
      },
      {
        "type": "I/SigI",
        "value": 7.17
      },
      {
        "type": "Completeness",
        "value": 97.4
      },
      {
        "type": "Redundancy",
        "value": 3.9
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.586,2.497],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.76
        },
        {
          "type": "I/SigI",
          "value": 0.55
        },
        {
          "type": "Completeness",
          "value": 80.5
        },
        {
          "type": "Redundancy",
          "value": 2.6
        }
      ]
    }
  ]

}
  

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


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