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

Data quality metrics extracted from 5n4n.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": "70b96a96a4fc4f343bef4407e0305043",
  "space_group_name": "P 65",
  "unit_cell": {
    "a": 98.517,
    "b": 98.517,
    "c": 80.319,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,2.09],
    "number_observations_unique": 26155,
    "quality_factors": [
      {
        "type": "R(meas)",
        "value": 0.053
      },
      {
        "type": "I/SigI",
        "value": 27.46
      },
      {
        "type": "Completeness",
        "value": 99.8
      },
      {
        "type": "Redundancy",
        "value": 8.49
      },
      {
        "type": "CC(1/2)",
        "value": 0.99
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.22,2.09],
      "number_observations_unique": 4178,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.537
        },
        {
          "type": "I/SigI",
          "value": 6.88
        },
        {
          "type": "Completeness",
          "value": 99.1
        },
        {
          "type": "Redundancy",
          "value": 8.52
        },
        {
          "type": "CC(1/2)",
          "value": 0.94
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	50.000	2.220
High resolution limit [Å]	2.090	2.090
R(meas)	0.0530	0.5370
CC(1/2)	0.990	0.940
Completeness [%]	99.8	99.1
Multiplicity	8.5	8.5

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

Resolution [Å]			R(meas)	CC(1/2)	Completeness [%]	Multiplicity
2.220	-	2.090	0.5370	0.940	99.1	8.5