Data quality metrics extracted from 6rcl.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": "e4ee39d489a461af941c43b91cff9c18",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 35.613,
    "b": 125.835,
    "c": 167.910,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97620],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [41.980,1.970],
    "number_observations": 221998,
    "number_observations_unique": 27363,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.076
      },
      {
        "type": "R(meas)",
        "value": 0.082
      },
      {
        "type": "R(pim)",
        "value": 0.028
      },
      {
        "type": "I/SigI",
        "value": 13.400
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 8.100
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.040,1.970],
      "number_observations": 20401,
      "number_observations_unique": 2609,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.890
        },
        {
          "type": "R(meas)",
          "value": 2.022
        },
        {
          "type": "R(pim)",
          "value": 0.711
        },
        {
          "type": "I/SigI",
          "value": 1.100
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.671
        }
      ]
    },
    {
      "resolution_limits": [41.980,7.630],
      "number_observations": 3744,
      "number_observations_unique": 556,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "R(meas)",
          "value": 0.043
        },
        {
          "type": "R(pim)",
          "value": 0.016
        },
        {
          "type": "I/SigI",
          "value": 37.700
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 6.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}
  

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


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