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

Data quality metrics extracted from 8s2w.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": "9c727f4cdee629fc287bd8f34d8e58e3",
  "space_group_name": "H 3",
  "unit_cell": {
    "a": 177.9,
    "b": 177.9,
    "c": 117.3,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.07000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [93.33,2.50],
    "number_observations_unique": 47878,
    "quality_factors": [
      {
        "type": "I/SigI",
        "value": 4.4
      },
      {
        "type": "Completeness",
        "value": 100.0
      },
      {
        "type": "Redundancy",
        "value": 47.4
      },
      {
        "type": "CC(1/2)",
        "value": 0.96
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.54,2.50],
      "number_observations_unique": 4703,
      "quality_factors": [
        {
          "type": "I/SigI",
          "value": 0.5
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 45.18
        },
        {
          "type": "CC(1/2)",
          "value": 0.17
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	93.330	2.540
High resolution limit [Å]	2.500	2.500
CC(1/2)	0.960	0.170
Completeness [%]	100.0	100.0
Multiplicity	47.4	45.2

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

Resolution [Å]			CC(1/2)	Completeness [%]	Multiplicity
2.540	-	2.500	0.170	100.0	45.2