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

Data quality metrics extracted from 8tn3.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": "3c1c1a9128f1ed4bc1a9305b95b1029a",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 47.766,
    "b": 94.071,
    "c": 84.287,
    "alpha": 90.000,
    "beta": 95.113,
    "gamma": 90.000
  },
  "wavelengths": [0.97856],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [43.09,1.63],
    "number_observations_unique": 89786,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.078
      },
      {
        "type": "R(meas)",
        "value": 0.090
      },
      {
        "type": "R(pim)",
        "value": 0.046
      },
      {
        "type": "I/SigI",
        "value": 9.91
      },
      {
        "type": "Completeness",
        "value": 97.1
      },
      {
        "type": "Redundancy",
        "value": 3.9
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.69,1.63],
      "number_observations_unique": 8784,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.451
        },
        {
          "type": "R(meas)",
          "value": 0.522
        },
        {
          "type": "R(pim)",
          "value": 0.262
        },
        {
          "type": "I/SigI",
          "value": 3.0
        },
        {
          "type": "Completeness",
          "value": 95.5
        },
        {
          "type": "Redundancy",
          "value": 3.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.859
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	43.090	1.690
High resolution limit [Å]	1.630	1.630
R(merge)	0.0780	0.4510
R(meas)	0.0900	0.5220
R(pim)	0.0460	0.2620
CC(1/2)	0.996	0.859
Completeness [%]	97.1	95.5
Multiplicity	3.9	3.9

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
1.690	-	1.630	0.4510	0.5220	0.2620	0.859	95.5	3.9