Data quality metrics extracted from 5q5a.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": "61fc443d092f07e00fbe7ad5625986e8",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 51.77,
    "b": 57.20,
    "c": 115.11,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.92000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [31.860,2.260],
    "number_observations": 107526,
    "number_observations_unique": 16656,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.217
      },
      {
        "type": "R(meas)",
        "value": 0.236
      },
      {
        "type": "R(pim)",
        "value": 0.093
      },
      {
        "type": "I/SigI",
        "value": 6.700
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 6.500
      },
      {
        "type": "CC(1/2)",
        "value": 0.992
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.320,2.260],
      "number_observations": 7594,
      "number_observations_unique": 1199,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.488
        },
        {
          "type": "R(meas)",
          "value": 1.622
        },
        {
          "type": "R(pim)",
          "value": 0.641
        },
        {
          "type": "I/SigI",
          "value": 1.200
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.645
        }
      ]
    },
    {
      "resolution_limits": [31.860,10.110],
      "number_observations": 1265,
      "number_observations_unique": 225,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "R(meas)",
          "value": 0.067
        },
        {
          "type": "R(pim)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 22.500
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 5.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    }
  ]

}
  

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


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