Data quality metrics extracted from 3sa2.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": "3ccc8f4f0a2570aefcec1004db29d736",
  "space_group_name": "P 42",
  "unit_cell": {
    "a": 78.265,
    "b": 78.265,
    "c": 66.997,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [42.67,2.25],
    "number_observations_unique": 19128,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.103
      },
      {
        "type": "I/SigI",
        "value": 12.6
      },
      {
        "type": "Completeness",
        "value": 98.93
      },
      {
        "type": "Redundancy",
        "value": 2.90
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.308,2.250],
      "number_observations_unique": 1330,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.353
        },
        {
          "type": "I/SigI",
          "value": 3.0
        },
        {
          "type": "Completeness",
          "value": 99.01
        },
        {
          "type": "Redundancy",
          "value": 2.84
        }
      ]
    }
  ]

}
  

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


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