Data quality metrics extracted from 4rtw.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": "1e138e8f78eaf6164f8939a86be04d6c",
  "space_group_name": "P 31",
  "unit_cell": {
    "a": 36.94,
    "b": 36.94,
    "c": 83.42,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.93340],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [18.470,1.240],
    "number_observations_unique": 35662,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.028
      },
      {
        "type": "I/SigI",
        "value": 26.200
      },
      {
        "type": "Completeness",
        "value": 98.800
      },
      {
        "type": "Redundancy",
        "value": 2.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.260,1.240],
      "number_observations": 3763,
      "number_observations_unique": 1790,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.150
        },
        {
          "type": "I/SigI",
          "value": 5.000
        },
        {
          "type": "Completeness",
          "value": 96.200
        },
        {
          "type": "Redundancy",
          "value": 2.100
        }
      ]
    },
    {
      "resolution_limits": [18.470,6.560],
      "number_observations": 395,
      "number_observations_unique": 176,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 107.100
        },
        {
          "type": "Completeness",
          "value": 71.300
        },
        {
          "type": "Redundancy",
          "value": 2.200
        }
      ]
    }
  ]

}
  

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


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