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

Data quality metrics extracted from 8oed.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": "5f1fa7a6cdf385d56fca7e5984fbfe26",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 95.879,
    "b": 63.995,
    "c": 87.708,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97630],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [87.71,1.37],
    "number_observations_unique": 1458231,
    "quality_factors": [
      {
        "type": "I/SigI",
        "value": 10.9
      },
      {
        "type": "Completeness",
        "value": 98.0
      },
      {
        "type": "Redundancy",
        "value": 12.9
      },
      {
        "type": "CC(1/2)",
        "value": 1.0
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.39,1.37],
      "number_observations_unique": 4387,
      "quality_factors": [
        {
          "type": "CC(1/2)",
          "value": 0.3
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	87.710	1.390
High resolution limit [Å]	1.370	1.370
CC(1/2)	1.000	0.300
Completeness [%]	98.0	-
Multiplicity	12.9	-

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

Resolution [Å]			CC(1/2)
1.390	-	1.370	0.300