Data quality metrics extracted from 6j31.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": "31e4bdebae49bfb3b054be3758a917a2",
  "space_group_name": "I 2 3",
  "unit_cell": {
    "a": 243.16,
    "b": 243.16,
    "c": 243.16,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97930],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [39.450,2.240],
    "number_observations": 2156843,
    "number_observations_unique": 113347,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.265
      },
      {
        "type": "R(meas)",
        "value": 0.272
      },
      {
        "type": "R(pim)",
        "value": 0.062
      },
      {
        "type": "I/SigI",
        "value": 8.300
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 19.000
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.280,2.240],
      "number_observations_unique": 5629,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.972
        },
        {
          "type": "R(meas)",
          "value": 2.024
        },
        {
          "type": "R(pim)",
          "value": 0.454
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 19.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.179
        }
      ]
    },
    {
      "resolution_limits": [39.450,12.290],
      "number_observations_unique": 728,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "R(meas)",
          "value": 0.068
        },
        {
          "type": "R(pim)",
          "value": 0.016
        },
        {
          "type": "Completeness",
          "value": 97.200
        },
        {
          "type": "Redundancy",
          "value": 18.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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