Data quality metrics extracted from 8xx9.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": "14d1125cb7248386ec279005e765922f",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 43.770,
    "b": 102.389,
    "c": 63.397,
    "alpha": 90.00,
    "beta": 96.42,
    "gamma": 90.00
  },
  "wavelengths": [1.50000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [43.5,1.55],
    "number_observations_unique": 80052,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.050
      },
      {
        "type": "R(pim)",
        "value": 0.021
      },
      {
        "type": "I/SigI",
        "value": 22.2
      },
      {
        "type": "Completeness",
        "value": 99.7
      },
      {
        "type": "Redundancy",
        "value": 6.3
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.58,1.55],
      "number_observations_unique": 3709,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.434
        },
        {
          "type": "R(pim)",
          "value": 0.212
        },
        {
          "type": "I/SigI",
          "value": 3.4
        },
        {
          "type": "Completeness",
          "value": 94.3
        },
        {
          "type": "Redundancy",
          "value": 4.9
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell
Low resolution limit [Å] 43.500 1.580
High resolution limit [Å] 1.550 1.550
R(merge) 0.0500 0.4340
R(pim) 0.0210 0.2120
Completeness [%] 99.7 94.3
Multiplicity 6.3 4.9


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

Resolution [Å] R(merge) R(pim) Completeness [%] Multiplicity
1.580-1.550 0.4340 0.2120 94.3 4.9