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

Data quality metrics extracted from 8hty.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": "96edc58aa80b9bab1fd65e2595bfa5e8",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 54.132,
    "b": 68.959,
    "c": 109.792,
    "alpha": 78.14,
    "beta": 89.48,
    "gamma": 81.11
  },
  "wavelengths": [1.54000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [24.75,1.39],
    "number_observations_unique": 301717,
    "quality_factors": [
      {
        "type": "I/SigI",
        "value": 11.74
      },
      {
        "type": "Completeness",
        "value": 98.82
      },
      {
        "type": "Redundancy",
        "value": 151.46
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.51,1.39],
      "number_observations_unique": 18691,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 86.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.340
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	24.750	1.510
High resolution limit [Å]	1.390	1.390
CC(1/2)	0.999	0.340
Completeness [%]	98.8	86.0
Multiplicity	151.5	-

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

Resolution [Å]			CC(1/2)	Completeness [%]
1.510	-	1.390	0.340	86.0