Data quality metrics extracted from 1niw.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": "b2e4df03f329c79692ff87297a3b15a0",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 68.521,
    "b": 73.952,
    "c": 71.142,
    "alpha": 90.0,
    "beta": 111.4,
    "gamma": 90.0
  },
  "wavelengths": [0.97921,0.97907,0.91166],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30,2.05],
    "number_observations_unique": 41637,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.09
      },
      {
        "type": "I/SigI",
        "value": 26.6
      },
      {
        "type": "Completeness",
        "value": 99.9
      },
      {
        "type": "Redundancy",
        "value": 9.2
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.12,2.05],
      "number_observations_unique": 4140,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.402
        },
        {
          "type": "I/SigI",
          "value": 3.3
        },
        {
          "type": "Completeness",
          "value": 99.9
        }
      ]
    }
  ]

}
  

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


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