Data quality metrics extracted from 5nad.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": "e88728b67e38500498e3b400f9db195d",
  "space_group_name": "I 2 2 2",
  "unit_cell": {
    "a": 70.45,
    "b": 109.78,
    "c": 114.33,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.96600],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [79.19,2.80],
    "number_observations_unique": 11158,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.093
      },
      {
        "type": "R(pim)",
        "value": 0.057
      },
      {
        "type": "I/SigI",
        "value": 7.1
      },
      {
        "type": "Completeness",
        "value": 99.4
      },
      {
        "type": "Redundancy",
        "value": 4.3
      },
      {
        "type": "CC(1/2)",
        "value": 0.991
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.99,2.80],
      "number_observations_unique": 1972,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.936
        },
        {
          "type": "R(pim)",
          "value": 0.562
        },
        {
          "type": "I/SigI",
          "value": 1.3
        },
        {
          "type": "Completeness",
          "value": 99.1
        },
        {
          "type": "Redundancy",
          "value": 4.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.611
        }
      ]
    }
  ]

}
  

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


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