Data quality metrics extracted from 4r5x.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": "1baa147ed8e4fcfdd5678cdcc8fcc995",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 75.447,
    "b": 109.066,
    "c": 117.649,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.95370],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.390,1.850],
    "number_observations_unique": 83514,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.356
      },
      {
        "type": "I/SigI",
        "value": 35.900
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 61.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.890,1.850],
      "number_observations": 290480,
      "number_observations_unique": 4738,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 2.400
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 61.300
        }
      ]
    },
    {
      "resolution_limits": [46.390,9.430],
      "number_observations": 35830,
      "number_observations_unique": 732,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 255.600
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 48.900
        }
      ]
    }
  ]

}
  

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


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