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

Data quality metrics extracted from 7v8h.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": "911a8d78ed56fb1b953cc3a50555a0da",
  "space_group_name": "P 41 21 2",
  "unit_cell": {
    "a": 108.780,
    "b": 108.780,
    "c": 99.336,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97930],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [76.919,2.456],
    "number_observations_unique": 21136,
    "quality_factors": [
      {
        "type": "R(pim)",
        "value": 0.067
      },
      {
        "type": "I/SigI",
        "value": 14.4
      },
      {
        "type": "Completeness",
        "value": 99.8
      },
      {
        "type": "Redundancy",
        "value": 24.6
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.498,2.456],
      "number_observations_unique": 1091,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.518
        },
        {
          "type": "I/SigI",
          "value": 3.1
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 25.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.810
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	76.919	2.498
High resolution limit [Å]	2.456	2.456
R(pim)	0.0670	0.5180
CC(1/2)	0.998	0.810
Completeness [%]	99.8	100.0
Multiplicity	24.6	25.4

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

Resolution [Å]			R(pim)	CC(1/2)	Completeness [%]	Multiplicity
2.498	-	2.456	0.5180	0.810	100.0	25.4