Data quality metrics extracted from 1xk4.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": "f5652c7f3f5e721c49c6f4e40e05ca7a",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 48.509,
    "b": 78.697,
    "c": 177.411,
    "alpha": 90.00,
    "beta": 94.94,
    "gamma": 90.00
  },
  "wavelengths": [0.97960,0.92000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30.00,1.80],
    "number_observations_unique": 99507,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.119
      },
      {
        "type": "I/SigI",
        "value": 3.8005
      },
      {
        "type": "Completeness",
        "value": 81.03
      },
      {
        "type": "Redundancy",
        "value": 6.20
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.9,1.8],
      "number_observations_unique": 12460,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.48
        },
        {
          "type": "I/SigI",
          "value": 1.44
        },
        {
          "type": "Completeness",
          "value": 69.88
        },
        {
          "type": "Redundancy",
          "value": 6.1
        }
      ]
    }
  ]

}
  

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


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