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

Data quality metrics extracted from 4j4l.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": "89828893309572c747203c28c4ec0e68",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 46.319,
    "b": 134.001,
    "c": 148.722,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [61.09,2.30],
    "number_observations_unique": 38083,
    "quality_factors": [
      {
        "type": "Completeness",
        "value": 95.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.36,2.30],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 78.3
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	61.090	2.360
High resolution limit [Å]	2.300	2.300
Completeness [%]	95.8	78.3

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

Resolution [Å]			Completeness [%]
2.360	-	2.300	78.3