Data quality metrics extracted from 5s9g.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": "55df1e03fcfe4ed159932ef4c2a040c3",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 81.442,
    "b": 26.703,
    "c": 55.711,
    "alpha": 90.00,
    "beta": 100.61,
    "gamma": 90.00
  },
  "wavelengths": [0.91270],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [54.750,1.090],
    "number_observations": 93075,
    "number_observations_unique": 36049,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.051
      },
      {
        "type": "R(meas)",
        "value": 0.062
      },
      {
        "type": "R(pim)",
        "value": 0.036
      },
      {
        "type": "I/SigI",
        "value": 8.600
      },
      {
        "type": "Completeness",
        "value": 72.800
      },
      {
        "type": "Redundancy",
        "value": 2.600
      },
      {
        "type": "CC(1/2)",
        "value": 0.995
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.110,1.090],
      "number_observations": 119,
      "number_observations_unique": 116,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.579
        },
        {
          "type": "R(meas)",
          "value": 0.819
        },
        {
          "type": "R(pim)",
          "value": 0.579
        },
        {
          "type": "I/SigI",
          "value": 21.400
        },
        {
          "type": "Completeness",
          "value": 4.800
        },
        {
          "type": "Redundancy",
          "value": 1.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [54.750,5.970],
      "number_observations": 955,
      "number_observations_unique": 343,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "R(meas)",
          "value": 0.054
        },
        {
          "type": "R(pim)",
          "value": 0.033
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 2.800
        }
      ]
    }
  ]

}
  

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


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