Data quality metrics extracted from 5nqx.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": "8bbf516d9d694f894c2a2328c4f8a6e3",
  "space_group_name": "P 2 21 21",
  "unit_cell": {
    "a": 94.85,
    "b": 114.90,
    "c": 160.34,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97858],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [81.65,3.66],
    "number_observations_unique": 19820,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.187
      },
      {
        "type": "R(pim)",
        "value": 0.101
      },
      {
        "type": "I/SigI",
        "value": 7.6
      },
      {
        "type": "Completeness",
        "value": 99.3
      },
      {
        "type": "Redundancy",
        "value": 4.4
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.76,3.66],
      "number_observations_unique": 1431,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.833
        },
        {
          "type": "R(pim)",
          "value": 0.439
        },
        {
          "type": "I/SigI",
          "value": 1.9
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 4.6
        }
      ]
    }
  ]

}
  

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


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