Data quality metrics extracted from 5q97.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": "245193795a21e00029ec180f4f351152",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 51.78,
    "b": 57.38,
    "c": 115.09,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.92000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [19.750,1.970],
    "number_observations": 163246,
    "number_observations_unique": 24967,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.186
      },
      {
        "type": "R(meas)",
        "value": 0.202
      },
      {
        "type": "R(pim)",
        "value": 0.078
      },
      {
        "type": "I/SigI",
        "value": 7.300
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 6.500
      },
      {
        "type": "CC(1/2)",
        "value": 0.995
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.020,1.970],
      "number_observations": 12111,
      "number_observations_unique": 1788,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.784
        },
        {
          "type": "R(meas)",
          "value": 1.933
        },
        {
          "type": "R(pim)",
          "value": 0.737
        },
        {
          "type": "I/SigI",
          "value": 1.000
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.619
        }
      ]
    },
    {
      "resolution_limits": [19.750,8.810],
      "number_observations": 1853,
      "number_observations_unique": 309,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "R(meas)",
          "value": 0.047
        },
        {
          "type": "R(pim)",
          "value": 0.018
        },
        {
          "type": "I/SigI",
          "value": 29.300
        },
        {
          "type": "Completeness",
          "value": 91.700
        },
        {
          "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):