Data quality metrics extracted from 5oo6.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": "aea7efb7451c8d5f5eb09e99ef092331",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 70.52,
    "b": 112.99,
    "c": 270.98,
    "alpha": 90.00,
    "beta": 90.30,
    "gamma": 90.02
  },
  "wavelengths": [0.97900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [280,2.80],
    "number_observations_unique": 200837,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.097
      },
      {
        "type": "I/SigI",
        "value": 6.63
      },
      {
        "type": "Completeness",
        "value": 97.5
      },
      {
        "type": "Redundancy",
        "value": 2.08
      },
      {
        "type": "CC(1/2)",
        "value": 0.995
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.91,2.80],
      "number_observations_unique": 21706,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.697
        },
        {
          "type": "I/SigI",
          "value": 1.2
        },
        {
          "type": "Completeness",
          "value": 96.3
        },
        {
          "type": "Redundancy",
          "value": 2.00
        },
        {
          "type": "CC(1/2)",
          "value": 0.585
        }
      ]
    }
  ]

}
  

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


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