Data quality metrics extracted from 5qn3.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": "c163b37be296317bc491ce3c885e212a",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 117.881,
    "b": 63.852,
    "c": 74.623,
    "alpha": 90.00,
    "beta": 125.77,
    "gamma": 90.00
  },
  "wavelengths": [0.95370],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.480,2.120],
    "number_observations": 101103,
    "number_observations_unique": 24742,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.063
      },
      {
        "type": "R(meas)",
        "value": 0.073
      },
      {
        "type": "R(pim)",
        "value": 0.036
      },
      {
        "type": "I/SigI",
        "value": 11.400
      },
      {
        "type": "Completeness",
        "value": 97.100
      },
      {
        "type": "Redundancy",
        "value": 4.100
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.190,2.120],
      "number_observations": 5199,
      "number_observations_unique": 1394,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.768
        },
        {
          "type": "R(meas)",
          "value": 0.886
        },
        {
          "type": "R(pim)",
          "value": 0.437
        },
        {
          "type": "I/SigI",
          "value": 1.200
        },
        {
          "type": "Completeness",
          "value": 67.500
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.731
        }
      ]
    },
    {
      "resolution_limits": [48.480,9.010],
      "number_observations": 1342,
      "number_observations_unique": 356,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "R(meas)",
          "value": 0.023
        },
        {
          "type": "R(pim)",
          "value": 0.011
        },
        {
          "type": "I/SigI",
          "value": 37.400
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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