Data quality metrics extracted from 7a22.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": "e3efb405abcd9f947042d994cecbb773",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 46.501,
    "b": 47.696,
    "c": 50.571,
    "alpha": 113.147,
    "beta": 90.460,
    "gamma": 90.270
  },
  "wavelengths": [0.87313],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.500,1.008],
    "number_observations_unique": 149108,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.071
      },
      {
        "type": "R(meas)",
        "value": 0.077
      },
      {
        "type": "R(pim)",
        "value": 0.030
      },
      {
        "type": "I/SigI",
        "value": 11.7
      },
      {
        "type": "Completeness",
        "value": 70.8
      },
      {
        "type": "Redundancy",
        "value": 6.4
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.106,1.008],
      "number_observations_unique": 7455,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.991
        },
        {
          "type": "R(meas)",
          "value": 1.114
        },
        {
          "type": "R(pim)",
          "value": 0.495
        },
        {
          "type": "I/SigI",
          "value": 1.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.555
        }
      ]
    }
  ]

}
  

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


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