Data quality metrics extracted from 5nie.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": "d971b4da38b4dd7375c4de7bd3a46a84",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 51.97,
    "b": 132.15,
    "c": 320.12,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.87290],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.473,2.603],
    "number_observations_unique": 64086,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.193
      },
      {
        "type": "R(pim)",
        "value": 0.08061
      },
      {
        "type": "I/SigI",
        "value": 5.90
      },
      {
        "type": "Completeness",
        "value": 92.8
      },
      {
        "type": "Redundancy",
        "value": 5.6
      },
      {
        "type": "CC(1/2)",
        "value": 0.984
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.696,2.603],
      "number_observations_unique": 5413,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.109
        },
        {
          "type": "R(pim)",
          "value": 0.5757
        },
        {
          "type": "I/SigI",
          "value": 0.94
        },
        {
          "type": "Completeness",
          "value": 80.0
        },
        {
          "type": "Redundancy",
          "value": 3.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.471
        }
      ]
    }
  ]

}
  

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


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