Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 8w3f.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": "5c788885db8622ed09e179e910756b16",
  "space_group_name": "P 41 3 2",
  "unit_cell": {
    "a": 168.183,
    "b": 168.183,
    "c": 168.183,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.55,2.7],
    "number_observations_unique": 22950,
    "quality_factors": [
      {
        "type": "I/SigI",
        "value": 9.87
      },
      {
        "type": "Completeness",
        "value": 99.89
      },
      {
        "type": "Redundancy",
        "value": 16.7
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.797,2.7],
      "number_observations_unique": 2248,
      "quality_factors": [
        {
          "type": "CC(1/2)",
          "value": 0.697
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	48.550	2.797
High resolution limit [Å]	2.700	2.700
CC(1/2)	0.996	0.697
Completeness [%]	99.9	-
Multiplicity	16.7	-

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

Resolution [Å]			CC(1/2)
2.797	-	2.700	0.697