Data quality metrics extracted from 5qsm.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": "e86d6624a8e070d01085836802479675",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 155.140,
    "b": 168.169,
    "c": 46.986,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91587],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [114.120,2.740],
    "number_observations": 212795,
    "number_observations_unique": 33399,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.179
      },
      {
        "type": "R(meas)",
        "value": 0.195
      },
      {
        "type": "R(pim)",
        "value": 0.077
      },
      {
        "type": "I/SigI",
        "value": 7.100
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 6.400
      },
      {
        "type": "CC(1/2)",
        "value": 0.994
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.810,2.740],
      "number_observations": 15346,
      "number_observations_unique": 2395,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.056
        },
        {
          "type": "R(meas)",
          "value": 1.151
        },
        {
          "type": "R(pim)",
          "value": 0.453
        },
        {
          "type": "I/SigI",
          "value": 1.700
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.513
        }
      ]
    },
    {
      "resolution_limits": [114.120,12.250],
      "number_observations": 2665,
      "number_observations_unique": 456,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "R(meas)",
          "value": 0.053
        },
        {
          "type": "R(pim)",
          "value": 0.022
        },
        {
          "type": "I/SigI",
          "value": 18.700
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    }
  ]

}
  

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


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