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

Data quality metrics extracted from 1v8r.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": "81425f7acce9b65554b77657b3a186e4",
  "space_group_name": "P 32 2 1",
  "unit_cell": {
    "a": 49.71,
    "b": 49.71,
    "c": 118.14,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.28200],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20,1.8],
    "number_observations_unique": 16237,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.052
      },
      {
        "type": "Completeness",
        "value": 99.2
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.86,1.80],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "Completeness",
          "value": 99.6
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	20.000	1.860
High resolution limit [Å]	1.800	1.800
R(merge)	0.0520	0.0960
Completeness [%]	99.2	99.6

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

Resolution [Å]			R(merge)	Completeness [%]
1.860	-	1.800	0.0960	99.6