Data quality metrics extracted from 4nxj.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": "edceeb74ae173b43ac61a02f165cdc0d",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 41.240,
    "b": 41.352,
    "c": 107.432,
    "alpha": 90.00,
    "beta": 93.37,
    "gamma": 90.00
  },
  "wavelengths": [1.54178],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [35.750,2.180],
    "number_observations_unique": 18730,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.081
      },
      {
        "type": "I/SigI",
        "value": 11.100
      },
      {
        "type": "Completeness",
        "value": 95.500
      },
      {
        "type": "Redundancy",
        "value": 1.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.250,2.180],
      "number_observations": 3938,
      "number_observations_unique": 1307,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.357
        },
        {
          "type": "I/SigI",
          "value": 3.100
        },
        {
          "type": "Completeness",
          "value": 66.000
        },
        {
          "type": "Redundancy",
          "value": 1.300
        }
      ]
    },
    {
      "resolution_limits": [35.750,9.000],
      "number_observations": 989,
      "number_observations_unique": 306,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.021
        },
        {
          "type": "I/SigI",
          "value": 36.600
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 1.800
        }
      ]
    }
  ]

}
  

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


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