Data quality metrics extracted from 3clj.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": "c6950f1a86d257490491b53a1d560861",
  "space_group_name": "P 32 2 1",
  "unit_cell": {
    "a": 80.20,
    "b": 80.20,
    "c": 62.67,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.07176],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20,2.1],
    "number_observations_unique": 13057,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.035
      },
      {
        "type": "I/SigI",
        "value": 19.3
      },
      {
        "type": "Completeness",
        "value": 99
      },
      {
        "type": "Redundancy",
        "value": 3
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.15,2.1],
      "number_observations_unique": 752,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.236
        },
        {
          "type": "I/SigI",
          "value": 4.7
        },
        {
          "type": "Completeness",
          "value": 100
        }
      ]
    }
  ]

}
  

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


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