Data quality metrics extracted from 3ck4.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": "ca06943122833d822306c4b8454ab61c",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 48.846,
    "b": 49.107,
    "c": 51.917,
    "alpha": 115.77,
    "beta": 94.21,
    "gamma": 109.62
  },
  "wavelengths": [0.97860],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.2,1.70],
    "number_observations_unique": 41918,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.042
      },
      {
        "type": "I/SigI",
        "value": 12.7
      },
      {
        "type": "Completeness",
        "value": 96.5
      },
      {
        "type": "Redundancy",
        "value": 2.0
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.76,1.70],
      "number_observations_unique": 4137,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.413
        },
        {
          "type": "I/SigI",
          "value": 2.1
        },
        {
          "type": "Completeness",
          "value": 95.8
        },
        {
          "type": "Redundancy",
          "value": 2.0
        }
      ]
    }
  ]

}
  

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


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