Data quality metrics extracted from 5rek.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": "9b0aa96e74539a08d37052fb488a8487",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 112.504,
    "b": 52.706,
    "c": 44.481,
    "alpha": 90.00,
    "beta": 102.91,
    "gamma": 90.00
  },
  "wavelengths": [0.91260],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [54.950,1.740],
    "number_observations": 93427,
    "number_observations_unique": 26115,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.176
      },
      {
        "type": "R(meas)",
        "value": 0.206
      },
      {
        "type": "R(pim)",
        "value": 0.105
      },
      {
        "type": "I/SigI",
        "value": 3.900
      },
      {
        "type": "Completeness",
        "value": 99.200
      },
      {
        "type": "Redundancy",
        "value": 3.600
      },
      {
        "type": "CC(1/2)",
        "value": 0.985
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.780,1.740],
      "number_observations": 4298,
      "number_observations_unique": 1374,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.522
        },
        {
          "type": "R(meas)",
          "value": 1.832
        },
        {
          "type": "R(pim)",
          "value": 0.997
        },
        {
          "type": "I/SigI",
          "value": 0.800
        },
        {
          "type": "Completeness",
          "value": 90.900
        },
        {
          "type": "Redundancy",
          "value": 3.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.208
        }
      ]
    },
    {
      "resolution_limits": [54.950,8.880],
      "number_observations": 778,
      "number_observations_unique": 213,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "R(meas)",
          "value": 0.050
        },
        {
          "type": "R(pim)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 10.800
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    }
  ]

}
  

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


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