Data quality metrics extracted from 5qs2.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": "6ba0aeeede2d9dd2e96643b3017cf124",
  "space_group_name": "P 41 2 2",
  "unit_cell": {
    "a": 60.29,
    "b": 60.29,
    "c": 110.02,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91587],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [55.010,1.680],
    "number_observations": 303629,
    "number_observations_unique": 23883,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.111
      },
      {
        "type": "R(meas)",
        "value": 0.116
      },
      {
        "type": "R(pim)",
        "value": 0.033
      },
      {
        "type": "I/SigI",
        "value": 12.600
      },
      {
        "type": "Completeness",
        "value": 99.800
      },
      {
        "type": "Redundancy",
        "value": 12.700
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.720,1.680],
      "number_observations": 21242,
      "number_observations_unique": 1721,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.464
        },
        {
          "type": "R(meas)",
          "value": 2.571
        },
        {
          "type": "R(pim)",
          "value": 0.729
        },
        {
          "type": "I/SigI",
          "value": 1.100
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 12.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.647
        }
      ]
    },
    {
      "resolution_limits": [55.010,7.510],
      "number_observations": 3495,
      "number_observations_unique": 344,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "R(meas)",
          "value": 0.066
        },
        {
          "type": "R(pim)",
          "value": 0.021
        },
        {
          "type": "I/SigI",
          "value": 35.400
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 10.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    }
  ]

}
  

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


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