Data quality metrics extracted from 3bal.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": "2ce68ad907fe1d36eef73424330bc37b",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 43.20,
    "b": 57.20,
    "c": 62.93,
    "alpha": 69.85,
    "beta": 74.32,
    "gamma": 69.71
  },
  "wavelengths": [0.80330,1.00000,1.28470,1.28400],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [25.000,1.950],
    "number_observations_unique": 37241,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.036
      },
      {
        "type": "I/SigI",
        "value": 16.100
      },
      {
        "type": "Completeness",
        "value": 97.800
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.00,1.95],
      "number_observations_unique": 2245,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.113
        },
        {
          "type": "Completeness",
          "value": 88.20
        }
      ]
    }
  ]

}
  

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


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