Data quality metrics extracted from 2xue.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": "36421ed20bb52178c4dd0d0f6aa06a93",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 61.215,
    "b": 65.154,
    "c": 77.462,
    "alpha": 86.09,
    "beta": 67.19,
    "gamma": 68.26
  },
  "wavelengths": [0.98100,0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.00,2.00],
    "number_observations_unique": 61840,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.06
      },
      {
        "type": "I/SigI",
        "value": 12.30
      },
      {
        "type": "Completeness",
        "value": 89.9
      },
      {
        "type": "Redundancy",
        "value": 2.3
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.03,2.00],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.51
        },
        {
          "type": "I/SigI",
          "value": 1.50
        },
        {
          "type": "Completeness",
          "value": 56.1
        },
        {
          "type": "Redundancy",
          "value": 2.1
        }
      ]
    }
  ]

}
  

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


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