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

Data quality metrics extracted from 7rgk.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": "efe7ba92939c7900da8955620ff649cf",
  "space_group_name": "P 43",
  "unit_cell": {
    "a": 99.420,
    "b": 99.420,
    "c": 43.406,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [99.42,2.19],
    "number_observations_unique": 22144,
    "quality_factors": [
      {
        "type": "I/SigI",
        "value": 14.98
      },
      {
        "type": "Completeness",
        "value": 99.84
      },
      {
        "type": "Redundancy",
        "value": 1.1
      },
      {
        "type": "CC(1/2)",
        "value": 1
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.27,2.19],
      "number_observations_unique": 2220,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 99.15
        },
        {
          "type": "CC(1/2)",
          "value": 1
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	99.420	2.270
High resolution limit [Å]	2.190	2.190
CC(1/2)	1.000	1.000
Completeness [%]	99.8	99.2
Multiplicity	1.1	-

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

Resolution [Å]			CC(1/2)	Completeness [%]
2.270	-	2.190	1.000	99.2