Data quality metrics extracted from 5qhg.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": "1b7fcb289fe978ec2aea6d85dad7f4c9",
  "space_group_name": "P 3 2 1",
  "unit_cell": {
    "a": 125.26,
    "b": 125.26,
    "c": 41.31,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.96861],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [62.630,1.920],
    "number_observations": 285425,
    "number_observations_unique": 28577,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.079
      },
      {
        "type": "R(meas)",
        "value": 0.083
      },
      {
        "type": "R(pim)",
        "value": 0.026
      },
      {
        "type": "I/SigI",
        "value": 16.000
      },
      {
        "type": "Completeness",
        "value": 99.700
      },
      {
        "type": "Redundancy",
        "value": 10.000
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.970,1.920],
      "number_observations": 20731,
      "number_observations_unique": 2091,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.641
        },
        {
          "type": "R(meas)",
          "value": 1.731
        },
        {
          "type": "R(pim)",
          "value": 0.548
        },
        {
          "type": "I/SigI",
          "value": 1.500
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 9.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.739
        }
      ]
    },
    {
      "resolution_limits": [62.630,8.590],
      "number_observations": 3233,
      "number_observations_unique": 356,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "R(meas)",
          "value": 0.044
        },
        {
          "type": "R(pim)",
          "value": 0.015
        },
        {
          "type": "I/SigI",
          "value": 52.600
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 9.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}
  

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


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