Data quality metrics extracted from 4fin.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": "010ca20d15c1b61abf8b5a1e41e1cfeb",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 45.363,
    "b": 233.474,
    "c": 54.089,
    "alpha": 90.00,
    "beta": 91.29,
    "gamma": 90.00
  },
  "wavelengths": [0.97980],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,2.4],
    "number_observations_unique": 44036,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.143
      },
      {
        "type": "I/SigI",
        "value": 14.1
      },
      {
        "type": "Completeness",
        "value": 93.7
      },
      {
        "type": "Redundancy",
        "value": 6.5
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.44,2.4],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.577
        },
        {
          "type": "I/SigI",
          "value": 2.04
        },
        {
          "type": "Completeness",
          "value": 83.1
        },
        {
          "type": "Redundancy",
          "value": 3.2
        }
      ]
    },
    {
      "resolution_limits": [50.0,6.51],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "I/SigI",
          "value": 44.0
        },
        {
          "type": "Completeness",
          "value": 99.6
        },
        {
          "type": "Redundancy",
          "value": 8.3
        }
      ]
    }
  ]

}
  

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


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