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

Data quality metrics extracted from 7n3b.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": "bb296ab9ad3c063a576b88b8c9a1fca7",
  "space_group_name": "P 2 21 21",
  "unit_cell": {
    "a": 48.650,
    "b": 75.838,
    "c": 93.374,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97630],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [58.87,2.09],
    "number_observations_unique": 20969,
    "quality_factors": [
      {
        "type": "I/SigI",
        "value": 13.98
      },
      {
        "type": "Completeness",
        "value": 99.73
      },
      {
        "type": "Redundancy",
        "value": 12.9
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.17,2.09],
      "number_observations_unique": 2008,
      "quality_factors": [
        {
          "type": "CC(1/2)",
          "value": 0.674
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	58.870	2.170
High resolution limit [Å]	2.090	2.090
CC(1/2)	0.998	0.674
Completeness [%]	99.7	-
Multiplicity	12.9	-

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

Resolution [Å]			CC(1/2)
2.170	-	2.090	0.674