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

Data quality metrics extracted from 6w3h.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": "5b7f315533b846c9037fc7feb0cfa9af",
  "space_group_name": "P 64",
  "unit_cell": {
    "a": 126.37,
    "b": 126.37,
    "c": 113.80,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [55.3,3.38],
    "number_observations_unique": 14541,
    "quality_factors": [
      {
        "type": "I/SigI",
        "value": 7.2
      },
      {
        "type": "Completeness",
        "value": 99.72
      },
      {
        "type": "Redundancy",
        "value": 9.5
      },
      {
        "type": "CC(1/2)",
        "value": 0.93
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.44,3.38],
      "number_observations_unique": 713,
      "quality_factors": [
        {
          "type": "CC(1/2)",
          "value": 0.56
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	55.300	3.440
High resolution limit [Å]	3.380	3.380
CC(1/2)	0.930	0.560
Completeness [%]	99.7	-
Multiplicity	9.5	-

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

Resolution [Å]			CC(1/2)
3.440	-	3.380	0.560