Data quality metrics extracted from 5e44.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": "84a096200064e6c13b94ab0446341515",
  "space_group_name": "I 4 2 2",
  "unit_cell": {
    "a": 75.5,
    "b": 75.5,
    "c": 218.1,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.87260],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.950,2.650],
    "number_observations": 244255,
    "number_observations_unique": 9607,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.172
      },
      {
        "type": "R(pim)",
        "value": 0.036
      },
      {
        "type": "I/SigI",
        "value": 14.200
      },
      {
        "type": "Completeness",
        "value": 99.78
      },
      {
        "type": "Redundancy",
        "value": 25.400
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.740,2.650],
      "number_observations": 23228,
      "number_observations_unique": 918,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 4.389
        },
        {
          "type": "R(pim)",
          "value": 0.911
        },
        {
          "type": "I/SigI",
          "value": 1.000
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 25.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.376
        }
      ]
    },
    {
      "resolution_limits": [47.950,10.260],
      "number_observations": 4385,
      "number_observations_unique": 209,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "R(pim)",
          "value": 0.018
        },
        {
          "type": "I/SigI",
          "value": 45.300
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 21.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    }
  ]

}
  

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


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