Data quality metrics extracted from 5qj8.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": "dd7d910bf3bf70c8b9087ffea199ada8",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 49.53,
    "b": 59.99,
    "c": 79.65,
    "alpha": 79.56,
    "beta": 81.09,
    "gamma": 75.49
  },
  "wavelengths": [0.91587],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [33.900,1.760],
    "number_observations": 149802,
    "number_observations_unique": 83225,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.043
      },
      {
        "type": "R(meas)",
        "value": 0.061
      },
      {
        "type": "R(pim)",
        "value": 0.043
      },
      {
        "type": "I/SigI",
        "value": 8.600
      },
      {
        "type": "Completeness",
        "value": 96.800
      },
      {
        "type": "Redundancy",
        "value": 1.800
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.810,1.760],
      "number_observations": 11257,
      "number_observations_unique": 6086,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.699
        },
        {
          "type": "R(meas)",
          "value": 0.989
        },
        {
          "type": "R(pim)",
          "value": 0.699
        },
        {
          "type": "I/SigI",
          "value": 1.000
        },
        {
          "type": "Completeness",
          "value": 96.000
        },
        {
          "type": "Redundancy",
          "value": 1.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.687
        }
      ]
    },
    {
      "resolution_limits": [33.900,7.870],
      "number_observations": 1789,
      "number_observations_unique": 937,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(meas)",
          "value": 0.045
        },
        {
          "type": "R(pim)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 25.300
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 1.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    }
  ]

}
  

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


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