Data quality metrics extracted from 5qks.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": "522c3adc67d2374acb0f42254ac68833",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 117.813,
    "b": 64.180,
    "c": 74.538,
    "alpha": 90.00,
    "beta": 125.84,
    "gamma": 90.00
  },
  "wavelengths": [0.95370],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [34.730,2.120],
    "number_observations": 106554,
    "number_observations_unique": 25680,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.052
      },
      {
        "type": "R(meas)",
        "value": 0.059
      },
      {
        "type": "R(pim)",
        "value": 0.029
      },
      {
        "type": "I/SigI",
        "value": 13.300
      },
      {
        "type": "Completeness",
        "value": 99.300
      },
      {
        "type": "Redundancy",
        "value": 4.100
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.180,2.120],
      "number_observations": 8164,
      "number_observations_unique": 1987,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.659
        },
        {
          "type": "R(meas)",
          "value": 0.758
        },
        {
          "type": "R(pim)",
          "value": 0.372
        },
        {
          "type": "I/SigI",
          "value": 1.600
        },
        {
          "type": "Completeness",
          "value": 93.700
        },
        {
          "type": "Redundancy",
          "value": 4.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.795
        }
      ]
    },
    {
      "resolution_limits": [34.730,8.980],
      "number_observations": 1308,
      "number_observations_unique": 357,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.017
        },
        {
          "type": "R(meas)",
          "value": 0.019
        },
        {
          "type": "R(pim)",
          "value": 0.010
        },
        {
          "type": "I/SigI",
          "value": 42.800
        },
        {
          "type": "Completeness",
          "value": 97.600
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    }
  ]

}
  

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


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