Data quality metrics extracted from 5q98.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": "98554ccaede05f4075c5fc02c639c052",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 51.78,
    "b": 56.90,
    "c": 114.86,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.92000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [21.800,1.760],
    "number_observations": 211082,
    "number_observations_unique": 34413,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.166
      },
      {
        "type": "R(meas)",
        "value": 0.182
      },
      {
        "type": "R(pim)",
        "value": 0.074
      },
      {
        "type": "I/SigI",
        "value": 9.500
      },
      {
        "type": "Completeness",
        "value": 99.800
      },
      {
        "type": "Redundancy",
        "value": 6.100
      },
      {
        "type": "CC(1/2)",
        "value": 0.994
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.810,1.760],
      "number_observations": 15907,
      "number_observations_unique": 2507,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.013
        },
        {
          "type": "R(meas)",
          "value": 2.196
        },
        {
          "type": "R(pim)",
          "value": 0.868
        },
        {
          "type": "I/SigI",
          "value": 0.800
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.547
        }
      ]
    },
    {
      "resolution_limits": [21.800,7.870],
      "number_observations": 2580,
      "number_observations_unique": 433,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "R(meas)",
          "value": 0.057
        },
        {
          "type": "R(pim)",
          "value": 0.023
        },
        {
          "type": "I/SigI",
          "value": 38.000
        },
        {
          "type": "Completeness",
          "value": 95.400
        },
        {
          "type": "Redundancy",
          "value": 6.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}
  

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


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