Data quality metrics extracted from 9ssm.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.3",
  "uuid": "b5c415f3b3cb7512897b4fa5c4422e77",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 81.450,
    "b": 84.368,
    "c": 126.239,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.95370],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,2.7],
    "number_observations_unique": 24546,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.3974
      },
      {
        "type": "R(meas)",
        "value": 0.4049
      },
      {
        "type": "R(pim)",
        "value": 0.07671
      },
      {
        "type": "I/SigI",
        "value": 8.47
      },
      {
        "type": "Completeness",
        "value": 99.57
      },
      {
        "type": "Redundancy",
        "value": 27.3
      },
      {
        "type": "CC(1/2)",
        "value": 0.995
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.797,2.7],
      "number_observations_unique": 2401,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.575
        },
        {
          "type": "R(pim)",
          "value": 0.5071
        },
        {
          "type": "Completeness",
          "value": 99
        },
        {
          "type": "Redundancy",
          "value": 26.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.611
        }
      ]
    }
  ]

}
  

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


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