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

Data quality metrics extracted from 8sov.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": "df87d9f319f6d6af81f69b07adfb4b17",
  "space_group_name": "P 43 21 2",
  "unit_cell": {
    "a": 68.361,
    "b": 68.361,
    "c": 104.043,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.03316],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [32.47,1.291],
    "number_observations_unique": 62442,
    "quality_factors": [
      {
        "type": "I/SigI",
        "value": 13.98
      },
      {
        "type": "Completeness",
        "value": 98.85
      },
      {
        "type": "Redundancy",
        "value": 7.1
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.337,1.291],
      "number_observations_unique": 5564,
      "quality_factors": [
        {
          "type": "I/SigI",
          "value": 0.87
        },
        {
          "type": "Completeness",
          "value": 90.59
        },
        {
          "type": "Redundancy",
          "value": 6.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.333
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	32.470	1.337
High resolution limit [Å]	1.291	1.291
CC(1/2)	0.999	0.333
Completeness [%]	98.9	90.6
Multiplicity	7.1	6.3

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

Resolution [Å]			CC(1/2)	Completeness [%]	Multiplicity
1.337	-	1.291	0.333	90.6	6.3