Data quality metrics extracted from 5nnl.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": "83d5c06be842f8a83105ef905f503f01",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 100.771,
    "b": 109.177,
    "c": 58.314,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.93927],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48,2.13],
    "number_observations_unique": 36234,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.11
      },
      {
        "type": "R(pim)",
        "value": 0.047
      },
      {
        "type": "I/SigI",
        "value": 11.3
      },
      {
        "type": "Completeness",
        "value": 98.8
      },
      {
        "type": "Redundancy",
        "value": 6.5
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.25,2.13],
      "number_observations_unique": 5197,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.984
        },
        {
          "type": "R(pim)",
          "value": 0.411
        },
        {
          "type": "I/SigI",
          "value": 2.0
        },
        {
          "type": "Completeness",
          "value": 97.9
        },
        {
          "type": "Redundancy",
          "value": 6.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.702
        }
      ]
    }
  ]

}
  

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


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