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

Data quality metrics extracted from 8i3f.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": "0ade3dc22e0a556a62aa84fedfa7d543",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 82.513,
    "b": 75.546,
    "c": 73.421,
    "alpha": 90.00,
    "beta": 114.19,
    "gamma": 90.00
  },
  "wavelengths": [0.97920],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [33.49,1.60],
    "number_observations_unique": 53957,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.037
      },
      {
        "type": "I/SigI",
        "value": 24.6
      },
      {
        "type": "Completeness",
        "value": 99.6
      },
      {
        "type": "Redundancy",
        "value": 6.2
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.63,1.60],
      "number_observations_unique": 2480,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.485
        },
        {
          "type": "I/SigI",
          "value": 2.3
        },
        {
          "type": "Redundancy",
          "value": 3.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.826
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	33.490	1.630
High resolution limit [Å]	1.600	1.600
R(merge)	0.0370	0.4850
CC(1/2)	0.999	0.826
Completeness [%]	99.6	-
Multiplicity	6.2	3.9

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

Resolution [Å]			R(merge)	CC(1/2)	Multiplicity
1.630	-	1.600	0.4850	0.826	3.9