Data quality metrics extracted from 5smi.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": "d3d07e8239b6788df4e45b4ceb5b6edf",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 67.682,
    "b": 68.341,
    "c": 138.651,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91788],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [138.670,2.080],
    "number_observations": 266027,
    "number_observations_unique": 39310,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.325
      },
      {
        "type": "R(meas)",
        "value": 0.352
      },
      {
        "type": "R(pim)",
        "value": 0.134
      },
      {
        "type": "I/SigI",
        "value": 5.400
      },
      {
        "type": "Completeness",
        "value": 99.800
      },
      {
        "type": "Redundancy",
        "value": 6.800
      },
      {
        "type": "CC(1/2)",
        "value": 0.948
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.140,2.080],
      "number_observations": 20930,
      "number_observations_unique": 2966,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 4.185
        },
        {
          "type": "R(meas)",
          "value": 4.516
        },
        {
          "type": "R(pim)",
          "value": 1.686
        },
        {
          "type": "I/SigI",
          "value": 0.400
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 7.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.336
        }
      ]
    },
    {
      "resolution_limits": [138.670,9.070],
      "number_observations": 3162,
      "number_observations_unique": 573,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "R(meas)",
          "value": 0.068
        },
        {
          "type": "R(pim)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 38.500
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.813
        }
      ]
    }
  ]

}
  

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


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