Data quality metrics extracted from 5kgl.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": "e38147149b6cee84a866b2112324dad0",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 70.321,
    "b": 98.852,
    "c": 173.144,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [98.850,2.450],
    "number_observations": 217179,
    "number_observations_unique": 43707,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.205
      },
      {
        "type": "R(meas)",
        "value": 0.229
      },
      {
        "type": "R(pim)",
        "value": 0.099
      },
      {
        "type": "I/SigI",
        "value": 7.600
      },
      {
        "type": "Completeness",
        "value": 97.500
      },
      {
        "type": "Redundancy",
        "value": 5.000
      },
      {
        "type": "CC(1/2)",
        "value": 0.976
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.540,2.450],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.840
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 4.700
        }
      ]
    },
    {
      "resolution_limits": [98.850,9.170],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "Completeness",
          "value": 90.800
        },
        {
          "type": "Redundancy",
          "value": 5.200
        }
      ]
    }
  ]

}
  

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


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