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

Data quality metrics extracted from 9kb3.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": "ab002abb19ccf0c908439038f2934bac",
  "space_group_name": "P 31 2 1",
  "unit_cell": {
    "a": 86.818,
    "b": 86.818,
    "c": 141.644,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.82660],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [75.19,1.21],
    "number_observations_unique": 28386,
    "quality_factors": [
      {
        "type": "I/SigI",
        "value": 9.4
      },
      {
        "type": "Completeness",
        "value": 100
      },
      {
        "type": "Redundancy",
        "value": 1
      },
      {
        "type": "CC(1/2)",
        "value": 0.995
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.37,2.29],
      "number_observations_unique": 28386,
      "quality_factors": [
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	75.190	2.370
High resolution limit [Å]	1.210	2.290
CC(1/2)	0.995	0.995
Completeness [%]	100.0	-
Multiplicity	1.0	-

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

Resolution [Å]			CC(1/2)
2.370	-	2.290	0.995