Data quality metrics extracted from 5u6w.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": "456f383e0f7ff5bfa3d66f9ac1a1a99c",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 44.365,
    "b": 51.152,
    "c": 78.920,
    "alpha": 90.00,
    "beta": 91.98,
    "gamma": 90.00
  },
  "wavelengths": [0.95370],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [44.340,2.630],
    "number_observations": 77450,
    "number_observations_unique": 10517,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.250
      },
      {
        "type": "R(meas)",
        "value": 0.269
      },
      {
        "type": "R(pim)",
        "value": 0.099
      },
      {
        "type": "I/SigI",
        "value": 6.900
      },
      {
        "type": "Completeness",
        "value": 98.600
      },
      {
        "type": "Redundancy",
        "value": 7.400
      },
      {
        "type": "CC(1/2)",
        "value": 0.990
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.760,2.630],
      "number_observations": 8745,
      "number_observations_unique": 1248,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.886
        },
        {
          "type": "R(meas)",
          "value": 0.957
        },
        {
          "type": "R(pim)",
          "value": 0.357
        },
        {
          "type": "I/SigI",
          "value": 1.900
        },
        {
          "type": "Completeness",
          "value": 89.400
        },
        {
          "type": "Redundancy",
          "value": 7.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.779
        }
      ]
    },
    {
      "resolution_limits": [44.340,8.730],
      "number_observations": 2071,
      "number_observations_unique": 313,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "R(meas)",
          "value": 0.066
        },
        {
          "type": "R(pim)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 21.800
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 6.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}
  

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


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