Data quality metrics extracted from 13qe.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.3",
  "uuid": "2870402ee3b4ae240ebaecb188ee9c2f",
  "space_group_name": "P 32 2 1",
  "unit_cell": {
    "a": 81.63,
    "b": 81.63,
    "c": 134.94,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97918],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [39.070,1.960],
    "number_observations": 765373,
    "number_observations_unique": 38066,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.081
      },
      {
        "type": "R(meas)",
        "value": 0.083
      },
      {
        "type": "R(pim)",
        "value": 0.019
      },
      {
        "type": "I/SigI",
        "value": 25.700
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 20.100
      },
      {
        "type": "CC(1/2)",
        "value": 1.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.010,1.960],
      "number_observations": 57857,
      "number_observations_unique": 2777,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.512
        },
        {
          "type": "R(meas)",
          "value": 1.549
        },
        {
          "type": "R(pim)",
          "value": 0.338
        },
        {
          "type": "I/SigI",
          "value": 2.400
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 20.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.848
        }
      ]
    },
    {
      "resolution_limits": [39.070,8.770],
      "number_observations": 7364,
      "number_observations_unique": 490,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "R(meas)",
          "value": 0.027
        },
        {
          "type": "R(pim)",
          "value": 0.007
        },
        {
          "type": "I/SigI",
          "value": 76.500
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 15.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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