Data quality metrics extracted from 5s82.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": "539f97ad13e45843e55427a0d7d2d212",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 129.315,
    "b": 84.481,
    "c": 90.566,
    "alpha": 90.00,
    "beta": 131.91,
    "gamma": 90.00
  },
  "wavelengths": [0.97620],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.140,1.710],
    "number_observations_unique": 74816,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.081
      },
      {
        "type": "I/SigI",
        "value": 10.000
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "CC(1/2)",
        "value": 1.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.740,1.710],
      "number_observations_unique": 3860,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 4.522
        },
        {
          "type": "I/SigI",
          "value": 0.300
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.330
        }
      ]
    },
    {
      "resolution_limits": [48.140,4.640],
      "number_observations_unique": 4012,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 54.700
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    }
  ]

}
  

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


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