Data quality metrics extracted from 5qq4.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": "7d951e76634cbcd05b5033d2fe48be94",
  "space_group_name": "P 61 2 2",
  "unit_cell": {
    "a": 57.821,
    "b": 57.821,
    "c": 396.079,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.91587],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [396.070,1.580],
    "number_observations": 977516,
    "number_observations_unique": 55931,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.145
      },
      {
        "type": "R(meas)",
        "value": 0.149
      },
      {
        "type": "R(pim)",
        "value": 0.035
      },
      {
        "type": "I/SigI",
        "value": 13.500
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 17.500
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.620,1.580],
      "number_observations": 56577,
      "number_observations_unique": 4022,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.439
        },
        {
          "type": "R(meas)",
          "value": 2.532
        },
        {
          "type": "R(pim)",
          "value": 0.674
        },
        {
          "type": "I/SigI",
          "value": 1.300
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.568
        }
      ]
    },
    {
      "resolution_limits": [396.070,7.070],
      "number_observations": 11975,
      "number_observations_unique": 848,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "R(meas)",
          "value": 0.032
        },
        {
          "type": "R(pim)",
          "value": 0.008
        },
        {
          "type": "I/SigI",
          "value": 49.200
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.100
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    }
  ]

}
  

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


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