Data quality metrics extracted from 5sm5.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": "ac542635d12622bc5184135a3c8b759f",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 67.774,
    "b": 68.054,
    "c": 138.403,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91788],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [69.210,1.950],
    "number_observations": 321369,
    "number_observations_unique": 47501,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.231
      },
      {
        "type": "R(meas)",
        "value": 0.250
      },
      {
        "type": "R(pim)",
        "value": 0.096
      },
      {
        "type": "I/SigI",
        "value": 6.300
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 6.800
      },
      {
        "type": "CC(1/2)",
        "value": 0.950
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.000,1.950],
      "number_observations": 21181,
      "number_observations_unique": 3298,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 3.403
        },
        {
          "type": "R(meas)",
          "value": 3.706
        },
        {
          "type": "R(pim)",
          "value": 1.451
        },
        {
          "type": "I/SigI",
          "value": 0.400
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 6.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.299
        }
      ]
    },
    {
      "resolution_limits": [69.210,8.930],
      "number_observations": 3262,
      "number_observations_unique": 588,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "R(meas)",
          "value": 0.068
        },
        {
          "type": "R(pim)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 37.900
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.774
        }
      ]
    }
  ]

}
  

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


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