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

Data quality metrics extracted from 5ofk.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": "f4d8509f469fe66f77bdb5384d5d1344",
  "space_group_name": "I 4 2 2",
  "unit_cell": {
    "a": 183.611,
    "b": 183.611,
    "c": 56.235,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97625],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [53.77,1.16],
    "number_observations_unique": 162835,
    "quality_factors": [
      {
        "type": "I/SigI",
        "value": 6.2
      },
      {
        "type": "Completeness",
        "value": 99.2
      },
      {
        "type": "Redundancy",
        "value": 7.7
      },
      {
        "type": "CC(1/2)",
        "value": 0.969
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.18,1.16],
      "number_observations_unique": 7361,
      "quality_factors": [
        {
          "type": "I/SigI",
          "value": 1.0
        },
        {
          "type": "Completeness",
          "value": 90.8
        },
        {
          "type": "Redundancy",
          "value": 4.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.545
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	53.770	1.180
High resolution limit [Å]	1.160	1.160
CC(1/2)	0.969	0.545
Completeness [%]	99.2	90.8
Multiplicity	7.7	4.5

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

Resolution [Å]			CC(1/2)	Completeness [%]	Multiplicity
1.180	-	1.160	0.545	90.8	4.5