Data quality metrics extracted from 2aq1.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": "5228666ab663f5d421210f67a4a9cfa7",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 63.200,
    "b": 70.186,
    "c": 98.403,
    "alpha": 74.79,
    "beta": 75.05,
    "gamma": 88.54
  },
  "wavelengths": [1.07220],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.00,2.10],
    "number_observations_unique": 81743,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.034
      },
      {
        "type": "Completeness",
        "value": 89.800
      },
      {
        "type": "Redundancy",
        "value": 2.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.18,2.10],
      "number_observations": 5983,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.222
        },
        {
          "type": "Completeness",
          "value": 79.9
        },
        {
          "type": "Redundancy",
          "value": 2.200
        }
      ]
    }
  ]

}
  

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


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