Data quality metrics extracted from 5qxl.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": "9dfa5b87bb3004255334b3b8f20a96cf",
  "space_group_name": "P 65 2 2",
  "unit_cell": {
    "a": 80.169,
    "b": 80.169,
    "c": 139.648,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.92819],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [27.930,1.570],
    "number_observations": 726325,
    "number_observations_unique": 38041,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.076
      },
      {
        "type": "R(meas)",
        "value": 0.078
      },
      {
        "type": "R(pim)",
        "value": 0.018
      },
      {
        "type": "I/SigI",
        "value": 26.500
      },
      {
        "type": "Completeness",
        "value": 99.800
      },
      {
        "type": "Redundancy",
        "value": 19.100
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.610,1.570],
      "number_observations": 50441,
      "number_observations_unique": 2697,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.874
        },
        {
          "type": "R(meas)",
          "value": 0.899
        },
        {
          "type": "R(pim)",
          "value": 0.204
        },
        {
          "type": "I/SigI",
          "value": 3.500
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 18.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.874
        }
      ]
    },
    {
      "resolution_limits": [27.930,7.000],
      "number_observations": 9013,
      "number_observations_unique": 526,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "R(meas)",
          "value": 0.029
        },
        {
          "type": "R(pim)",
          "value": 0.007
        },
        {
          "type": "I/SigI",
          "value": 84.000
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 17.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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