Data quality metrics extracted from 4u44.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": "26e9f3ccf7856ec170d6ce90cc62a92a",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 80.239,
    "b": 87.975,
    "c": 92.392,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [87.970,2.420],
    "number_observations": 166737,
    "number_observations_unique": 25406,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.041
      },
      {
        "type": "R(pim)",
        "value": 0.017
      },
      {
        "type": "I/SigI",
        "value": 29.500
      },
      {
        "type": "Completeness",
        "value": 99.800
      },
      {
        "type": "Redundancy",
        "value": 6.600
      },
      {
        "type": "CC(1/2)",
        "value": 1.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.710,2.420],
      "number_observations": 48000,
      "number_observations_unique": 7105,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.436
        },
        {
          "type": "R(pim)",
          "value": 0.179
        },
        {
          "type": "I/SigI",
          "value": 4.100
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.952
        }
      ]
    },
    {
      "resolution_limits": [87.970,5.420],
      "number_observations": 15016,
      "number_observations_unique": 2433,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.016
        },
        {
          "type": "R(pim)",
          "value": 0.007
        },
        {
          "type": "I/SigI",
          "value": 82.900
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 6.200
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    }
  ]

}
  

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


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