Data quality metrics extracted from 5k50.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": "8e7bfff8b763e0ef814c743c4d659d52",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 133.03,
    "b": 273.06,
    "c": 55.80,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.92000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [31.09,2.26],
    "number_observations_unique": 154520,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.151
      },
      {
        "type": "I/SigI",
        "value": 5.600
      },
      {
        "type": "Completeness",
        "value": 90.400
      },
      {
        "type": "Redundancy",
        "value": 1.900
      },
      {
        "type": "CC(1/2)",
        "value": 0.862
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.340,2.26],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.403
        },
        {
          "type": "Completeness",
          "value": 92.500
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [28.800,12.600],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.203
        },
        {
          "type": "Completeness",
          "value": 91.800
        },
        {
          "type": "Redundancy",
          "value": 2.000
        }
      ]
    }
  ]

}
  

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


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