Data quality metrics extracted from 4xul.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": "0b5aa2555545be8712fdb9af22ffaa29",
  "space_group_name": "P 43 21 2",
  "unit_cell": {
    "a": 99.360,
    "b": 99.360,
    "c": 168.994,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.98010],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [168.990,2.260],
    "number_observations": 529090,
    "number_observations_unique": 40442,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.127
      },
      {
        "type": "R(pim)",
        "value": 0.037
      },
      {
        "type": "I/SigI",
        "value": 13.000
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 13.100
      },
      {
        "type": "CC(1/2)",
        "value": 0.993
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.610,2.260],
      "number_observations": 184276,
      "number_observations_unique": 13906,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.689
        },
        {
          "type": "R(pim)",
          "value": 0.195
        },
        {
          "type": "I/SigI",
          "value": 4.000
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.933
        }
      ]
    },
    {
      "resolution_limits": [168.990,4.520],
      "number_observations": 65835,
      "number_observations_unique": 5390,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.109
        },
        {
          "type": "R(pim)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 24.000
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    }
  ]

}
  

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


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