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

Data quality metrics extracted from 8b51.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": "530c46e567468c59bbd298551a786a3e",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 52.911,
    "b": 95.546,
    "c": 110.431,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97625],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [72.26,1.84],
    "number_observations_unique": 34813,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.201
      },
      {
        "type": "I/SigI",
        "value": 8.9
      },
      {
        "type": "Completeness",
        "value": 91.9
      },
      {
        "type": "Redundancy",
        "value": 13.4
      },
      {
        "type": "CC(1/2)",
        "value": 0.951
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.99,1.84],
      "number_observations_unique": 1741,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.810
        },
        {
          "type": "CC(1/2)",
          "value": 0.391
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	72.260	1.990
High resolution limit [Å]	1.840	1.840
R(merge)	0.2010	1.8100
CC(1/2)	0.951	0.391
Completeness [%]	91.9	-
Multiplicity	13.4	-

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

Resolution [Å]			R(merge)	CC(1/2)
1.990	-	1.840	1.8100	0.391