Data quality metrics extracted from 4cs9.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": "63e5a6a9194af164631fdcaa0eb614d2",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 50.05,
    "b": 93.61,
    "c": 85.60,
    "alpha": 90.00,
    "beta": 95.76,
    "gamma": 90.00
  },
  "wavelengths": [0.96862],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.80,2.01],
    "number_observations_unique": 51659,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.07
      },
      {
        "type": "I/SigI",
        "value": 22.50
      },
      {
        "type": "Completeness",
        "value": 98.8
      },
      {
        "type": "Redundancy",
        "value": 12.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.06,2.01],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.84
        },
        {
          "type": "I/SigI",
          "value": 1.80
        },
        {
          "type": "Completeness",
          "value": 85.1
        },
        {
          "type": "Redundancy",
          "value": 5.1
        }
      ]
    }
  ]

}
  

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


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