Data quality metrics extracted from 1sq2.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": "7b58f72047d603a18baf6d8fd172e23a",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 74.02,
    "b": 109.84,
    "c": 29.28,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.11590],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [35.,1.45],
    "number_observations_unique": 40482,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.054
      },
      {
        "type": "I/SigI",
        "value": 37.9
      },
      {
        "type": "Completeness",
        "value": 93.1
      },
      {
        "type": "Redundancy",
        "value": 4.6
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.48,1.45],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.394
        },
        {
          "type": "I/SigI",
          "value": 2.0
        },
        {
          "type": "Completeness",
          "value": 52.6
        }
      ]
    }
  ]

}
  

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


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