Data quality metrics extracted from 5s81.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": "e30df69f2a522b05df2ccb21c624ca53",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 127.326,
    "b": 84.704,
    "c": 88.116,
    "alpha": 90.00,
    "beta": 130.99,
    "gamma": 90.00
  },
  "wavelengths": [0.97620],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [66.580,1.430],
    "number_observations_unique": 107371,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.089
      },
      {
        "type": "I/SigI",
        "value": 11.300
      },
      {
        "type": "Completeness",
        "value": 82.900
      },
      {
        "type": "CC(1/2)",
        "value": 1.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.450,1.430],
      "number_observations_unique": 2038,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.857
        },
        {
          "type": "I/SigI",
          "value": 0.400
        },
        {
          "type": "Completeness",
          "value": 31.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.330
        }
      ]
    },
    {
      "resolution_limits": [66.580,3.880],
      "number_observations_unique": 6624,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 45.900
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    }
  ]

}
  

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


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