Data quality metrics extracted from 7kit.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": "d598891e842be4b9fff26f6e887bec3c",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 66.945,
    "b": 78.874,
    "c": 87.213,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97928],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.25,2.089],
    "number_observations_unique": 27862,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.134
      },
      {
        "type": "I/SigI",
        "value": 8.2
      },
      {
        "type": "Completeness",
        "value": 99.4
      },
      {
        "type": "Redundancy",
        "value": 6.6
      },
      {
        "type": "CC(1/2)",
        "value": 0.994
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.14,2.089],
      "number_observations_unique": 1915,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.92
        },
        {
          "type": "Completeness",
          "value": 94.3
        },
        {
          "type": "Redundancy",
          "value": 6.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.658
        }
      ]
    }
  ]

}
  

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


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