Data quality metrics extracted from 3r1g.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": "88b6c0610d13bb118568e36c4ef84c48",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 46.112,
    "b": 75.537,
    "c": 112.016,
    "alpha": 90.00,
    "beta": 99.82,
    "gamma": 90.00
  },
  "wavelengths": [0.98057],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45,2.8],
    "number_observations_unique": 17490,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.112
      },
      {
        "type": "I/SigI",
        "value": 10.8
      },
      {
        "type": "Completeness",
        "value": 97.9
      },
      {
        "type": "Redundancy",
        "value": 3.5
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.90,2.80],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.366
        },
        {
          "type": "I/SigI",
          "value": 2.0
        },
        {
          "type": "Completeness",
          "value": 84.4
        },
        {
          "type": "Redundancy",
          "value": 2.5
        }
      ]
    }
  ]

}
  

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


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