Data quality metrics extracted from 5s3q.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": "2c3ff2d2daeeda9bf6fd3b989a245c06",
  "space_group_name": "P 43",
  "unit_cell": {
    "a": 88.264,
    "b": 88.264,
    "c": 39.228,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91188],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [88.280,1.090],
    "number_observations": 716896,
    "number_observations_unique": 126110,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.093
      },
      {
        "type": "R(meas)",
        "value": 0.102
      },
      {
        "type": "R(pim)",
        "value": 0.041
      },
      {
        "type": "I/SigI",
        "value": 6.500
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 5.700
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.110,1.090],
      "number_observations": 22235,
      "number_observations_unique": 6366,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.728
        },
        {
          "type": "R(meas)",
          "value": 2.047
        },
        {
          "type": "R(pim)",
          "value": 1.080
        },
        {
          "type": "I/SigI",
          "value": 0.500
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.400
        }
      ]
    },
    {
      "resolution_limits": [88.280,5.870],
      "number_observations": 5977,
      "number_observations_unique": 889,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "R(meas)",
          "value": 0.076
        },
        {
          "type": "R(pim)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 22.000
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    }
  ]

}
  

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


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