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

Data quality metrics extracted from 8sio.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": "09f6675442686cf75303b6a690b90fdc",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 97.039,
    "b": 100.782,
    "c": 173.437,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97918],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.00,2.20],
    "number_observations_unique": 43292,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.156
      },
      {
        "type": "I/SigI",
        "value": 8.5
      },
      {
        "type": "Completeness",
        "value": 99.7
      },
      {
        "type": "Redundancy",
        "value": 9.2
      },
      {
        "type": "CC(1/2)",
        "value": 0.975
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.24,2.20],
      "number_observations_unique": 2134,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.950
        },
        {
          "type": "I/SigI",
          "value": 2.2
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 8.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.770
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	50.000	2.240
High resolution limit [Å]	2.200	2.200
R(merge)	0.1560	0.9500
CC(1/2)	0.975	0.770
Completeness [%]	99.7	100.0
Multiplicity	9.2	8.1

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

Resolution [Å]			R(merge)	CC(1/2)	Completeness [%]	Multiplicity
2.240	-	2.200	0.9500	0.770	100.0	8.1