Data quality metrics extracted from 5q8u.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": "5a308c2633dc54b6e8ebf6bd2a761458",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 51.834,
    "b": 57.948,
    "c": 114.746,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.92000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [57.4400,1.540],
    "number_observations": 329870,
    "number_observations_unique": 52010,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.069
      },
      {
        "type": "R(meas)",
        "value": 0.075
      },
      {
        "type": "R(pim)",
        "value": 0.030
      },
      {
        "type": "I/SigI",
        "value": 10.000
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 6.300
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.580,1.540],
      "number_observations": 24904,
      "number_observations_unique": 3790,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.278
        },
        {
          "type": "R(meas)",
          "value": 1.387
        },
        {
          "type": "R(pim)",
          "value": 0.536
        },
        {
          "type": "I/SigI",
          "value": 1.300
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.743
        }
      ]
    },
    {
      "resolution_limits": [57.940,6.890],
      "number_observations": 4209,
      "number_observations_unique": 692,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "R(meas)",
          "value": 0.029
        },
        {
          "type": "R(pim)",
          "value": 0.011
        },
        {
          "type": "I/SigI",
          "value": 36.900
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.100
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    }
  ]

}
  

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


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