Data quality metrics extracted from 5qql.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": "3c6471f0e7ca8f99cb6927e887bb47b8",
  "space_group_name": "P 65 2 2",
  "unit_cell": {
    "a": 62.308,
    "b": 62.308,
    "c": 340.951,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.91587],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [170.480,2.250],
    "number_observations": 365492,
    "number_observations_unique": 19877,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.297
      },
      {
        "type": "R(meas)",
        "value": 0.305
      },
      {
        "type": "R(pim)",
        "value": 0.071
      },
      {
        "type": "I/SigI",
        "value": 8.600
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 18.400
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.390,2.250],
      "number_observations": 60654,
      "number_observations_unique": 3096,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 4.116
        },
        {
          "type": "R(meas)",
          "value": 4.226
        },
        {
          "type": "R(pim)",
          "value": 0.947
        },
        {
          "type": "I/SigI",
          "value": 0.900
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 19.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.404
        }
      ]
    },
    {
      "resolution_limits": [170.480,6.760],
      "number_observations": 13453,
      "number_observations_unique": 927,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "R(meas)",
          "value": 0.063
        },
        {
          "type": "R(pim)",
          "value": 0.016
        },
        {
          "type": "I/SigI",
          "value": 30.600
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 14.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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