Data quality metrics extracted from 1a21.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": "d22316e8b6d0b8182c2dc92c7f69970a",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 42.54,
    "b": 49.01,
    "c": 65.01,
    "alpha": 96.06,
    "beta": 99.11,
    "gamma": 91.14
  },
  "wavelengths": [0.91800],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [60.,2.35],
    "number_observations_unique": 20678,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.075
      },
      {
        "type": "Completeness",
        "value": 96.4
      },
      {
        "type": "Redundancy",
        "value": 3.0
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.4,2.35],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.07
        },
        {
          "type": "Completeness",
          "value": 90.6
        },
        {
          "type": "Redundancy",
          "value": 2.0
        }
      ]
    }
  ]

}
  

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


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