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

Data quality metrics extracted from 7tbd.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": "2aa518d10f1b0702328536e933eed2cd",
  "space_group_name": "I 2 2 2",
  "unit_cell": {
    "a": 82.021,
    "b": 88.440,
    "c": 230.173,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.95370],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [38.63,2.22],
    "number_observations_unique": 41807,
    "quality_factors": [
      {
        "type": "R(pim)",
        "value": 0.047
      },
      {
        "type": "I/SigI",
        "value": 11.4
      },
      {
        "type": "Completeness",
        "value": 100
      },
      {
        "type": "Redundancy",
        "value": 13.8
      },
      {
        "type": "CC(1/2)",
        "value": 1
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.29,2.22],
      "number_observations_unique": 3792,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.473
        },
        {
          "type": "I/SigI",
          "value": 1.7
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "CC(1/2)",
          "value": 0.807
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	38.630	2.290
High resolution limit [Å]	2.220	2.220
R(pim)	0.0470	0.4730
CC(1/2)	1.000	0.807
Completeness [%]	100.0	100.0
Multiplicity	13.8	-

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

Resolution [Å]			R(pim)	CC(1/2)	Completeness [%]
2.290	-	2.220	0.4730	0.807	100.0