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

Data quality metrics extracted from 8aoz.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": "c60da39db98bd8cc9112b4eaddaa049c",
  "space_group_name": "P 41 21 2",
  "unit_cell": {
    "a": 78.847,
    "b": 78.847,
    "c": 110.981,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.37760],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [64.28,1.9],
    "number_observations_unique": 28350,
    "quality_factors": [
      {
        "type": "R(meas)",
        "value": 0.106
      },
      {
        "type": "I/SigI",
        "value": 16
      },
      {
        "type": "Completeness",
        "value": 100
      },
      {
        "type": "Redundancy",
        "value": 23.2
      },
      {
        "type": "CC(1/2)",
        "value": 1
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.94,1.9],
      "number_observations_unique": 1798,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "CC(1/2)",
          "value": 0.9
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	64.280	1.940
High resolution limit [Å]	1.900	1.900
R(meas)	0.1060	-
CC(1/2)	1.000	0.900
Completeness [%]	100.0	100.0
Multiplicity	23.2	-

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

Resolution [Å]			CC(1/2)	Completeness [%]
1.940	-	1.900	0.900	100.0