Data quality metrics extracted from 1pwl.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": "cbf95f47769afdc43c7fbbad7a776bb7",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 40.019,
    "b": 47.128,
    "c": 47.367,
    "alpha": 75.71,
    "beta": 67.48,
    "gamma": 76.75
  },
  "wavelengths": [0.90000,0.90000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,1.1],
    "number_observations_unique": 115145,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.041
      },
      {
        "type": "I/SigI",
        "value": 25.60
      },
      {
        "type": "Completeness",
        "value": 92.6
      },
      {
        "type": "Redundancy",
        "value": 3.63
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.61,1.1],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0921
        },
        {
          "type": "I/SigI",
          "value": 11.75
        },
        {
          "type": "Completeness",
          "value": 81.5
        },
        {
          "type": "Redundancy",
          "value": 3.13
        }
      ]
    }
  ]

}
  

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


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