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

Data quality metrics extracted from 7f5n.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": "39654253e3e68943da3b0a79c7c7d225",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 54.570,
    "b": 68.056,
    "c": 73.244,
    "alpha": 112.932,
    "beta": 106.459,
    "gamma": 92.459
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20,1.93],
    "number_observations_unique": 63299,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.017
      },
      {
        "type": "I/SigI",
        "value": 41.6
      },
      {
        "type": "Completeness",
        "value": 92
      },
      {
        "type": "Redundancy",
        "value": 2.2
      },
      {
        "type": "CC(1/2)",
        "value": 0.99
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2,1.93],
      "number_observations_unique": 6637,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "I/SigI",
          "value": 9.7
        },
        {
          "type": "Completeness",
          "value": 96.3
        },
        {
          "type": "Redundancy",
          "value": 2.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.98
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	20.000	2.000
High resolution limit [Å]	1.930	1.930
R(merge)	0.0170	0.0830
CC(1/2)	0.990	0.980
Completeness [%]	92.0	96.3
Multiplicity	2.2	2.2

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

Resolution [Å]			R(merge)	CC(1/2)	Completeness [%]	Multiplicity
2.000	-	1.930	0.0830	0.980	96.3	2.2