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

Data quality metrics extracted from 3mmv.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": "04346bce2e84364ab888aec036ad2f8d",
  "space_group_name": "P 65",
  "unit_cell": {
    "a": 125.51,
    "b": 125.51,
    "c": 56.10,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.98010],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,2.6],
    "number_observations_unique": 11584,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.086
      },
      {
        "type": "Completeness",
        "value": 73.6
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.8,2.6],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.297
        },
        {
          "type": "I/SigI",
          "value": 4.4
        },
        {
          "type": "Completeness",
          "value": 40.5
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	50.000	2.800
High resolution limit [Å]	2.600	2.600
R(merge)	0.0860	0.2970
Completeness [%]	73.6	40.5

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

Resolution [Å]			R(merge)	Completeness [%]
2.800	-	2.600	0.2970	40.5