Data quality metrics extracted from 9bsq.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": "2cbc12927db528cee30bcdcb4b3735ae",
  "space_group_name": "I 1 2 1",
  "unit_cell": {
    "a": 51.003,
    "b": 80.223,
    "c": 89.155,
    "alpha": 90.00,
    "beta": 96.85,
    "gamma": 90.00
  },
  "wavelengths": [1.54301],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [24.0,1.8],
    "number_observations_unique": 32145,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.08642
      },
      {
        "type": "R(meas)",
        "value": 0.09277
      },
      {
        "type": "R(pim)",
        "value": 0.03255
      },
      {
        "type": "I/SigI",
        "value": 11.81
      },
      {
        "type": "Completeness",
        "value": 96.74
      },
      {
        "type": "Redundancy",
        "value": 6.7
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.864,1.8],
      "number_observations_unique": 3051,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.6401
        },
        {
          "type": "R(meas)",
          "value": 0.7463
        },
        {
          "type": "R(pim)",
          "value": 0.3731
        },
        {
          "type": "I/SigI",
          "value": 2.02
        },
        {
          "type": "CC(1/2)",
          "value": 0.809
        }
      ]
    }
  ]

}
  

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


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