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

Data quality metrics extracted from 7o2i.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": "d10fd6ea22dc2e50376553770279afec",
  "space_group_name": "P 32 2 1",
  "unit_cell": {
    "a": 64.094,
    "b": 64.094,
    "c": 225.302,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.795,3.0],
    "number_observations_unique": 11480,
    "quality_factors": [
      {
        "type": "R(meas)",
        "value": 0.274
      },
      {
        "type": "I/SigI",
        "value": 12.2
      },
      {
        "type": "Completeness",
        "value": 100
      },
      {
        "type": "Redundancy",
        "value": 19.7
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.18,3.0],
      "number_observations_unique": 1804,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.8
        },
        {
          "type": "I/SigI",
          "value": 2.7
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 15
        },
        {
          "type": "CC(1/2)",
          "value": 0.697
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	49.795	3.180
High resolution limit [Å]	3.000	3.000
R(merge)	-	1.8000
R(meas)	0.2740	-
CC(1/2)	0.996	0.697
Completeness [%]	100.0	100.0
Multiplicity	19.7	15.0

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

Resolution [Å]			R(merge)	CC(1/2)	Completeness [%]	Multiplicity
3.180	-	3.000	1.8000	0.697	100.0	15.0