Data quality metrics extracted from 6xne.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": "64e295560df5362849e0a2e3263e1631",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 60.138,
    "b": 34.891,
    "c": 47.041,
    "alpha": 90.000,
    "beta": 100.628,
    "gamma": 90.000
  },
  "wavelengths": [1.54000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20.10,1.96],
    "number_observations_unique": 13582,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.05091
      },
      {
        "type": "R(meas)",
        "value": 0.072
      },
      {
        "type": "R(pim)",
        "value": 0.05091
      },
      {
        "type": "I/SigI",
        "value": 19.02
      },
      {
        "type": "Completeness",
        "value": 99.53
      },
      {
        "type": "Redundancy",
        "value": 2.0
      },
      {
        "type": "CC(1/2)",
        "value": 0.992
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.037,1.966],
      "number_observations_unique": 1201,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.3288
        },
        {
          "type": "R(meas)",
          "value": 0.4649
        },
        {
          "type": "R(pim)",
          "value": 0.3288
        },
        {
          "type": "I/SigI",
          "value": 3.26
        },
        {
          "type": "Completeness",
          "value": 97.68
        },
        {
          "type": "Redundancy",
          "value": 1.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.623
        }
      ]
    }
  ]

}
  

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


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