Data quality metrics extracted from 4xpe.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": "b8cb49795c1f401ce5f044d39221a498",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 54.623,
    "b": 145.385,
    "c": 46.801,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97933],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [28.710,1.780],
    "number_observations": 184656,
    "number_observations_unique": 36612,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.040
      },
      {
        "type": "R(pim)",
        "value": 0.020
      },
      {
        "type": "I/SigI",
        "value": 22.700
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 5.000
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.820,1.780],
      "number_observations": 10512,
      "number_observations_unique": 2120,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.388
        },
        {
          "type": "R(pim)",
          "value": 0.192
        },
        {
          "type": "I/SigI",
          "value": 4.300
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.928
        }
      ]
    },
    {
      "resolution_limits": [28.710,8.900],
      "number_observations": 1538,
      "number_observations_unique": 347,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "R(pim)",
          "value": 0.013
        },
        {
          "type": "I/SigI",
          "value": 54.300
        },
        {
          "type": "Completeness",
          "value": 97.000
        },
        {
          "type": "Redundancy",
          "value": 4.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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