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

Data quality metrics extracted from 7yaq.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": "2c8d1fbb88f66e90d65fedcdb0d89b2b",
  "space_group_name": "P 65 2 2",
  "unit_cell": {
    "a": 51.970,
    "b": 51.970,
    "c": 261.521,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.54000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.01,1.85],
    "number_observations_unique": 18583,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.210
      },
      {
        "type": "I/SigI",
        "value": 6.2
      },
      {
        "type": "Completeness",
        "value": 98.7
      },
      {
        "type": "Redundancy",
        "value": 5.7
      },
      {
        "type": "CC(1/2)",
        "value": 0.944
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.95,1.85],
      "number_observations_unique": 2563,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.248
        },
        {
          "type": "I/SigI",
          "value": 4.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.855
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	45.010	1.950
High resolution limit [Å]	1.850	1.850
R(merge)	0.2100	0.2480
CC(1/2)	0.944	0.855
Completeness [%]	98.7	-
Multiplicity	5.7	-

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

Resolution [Å]			R(merge)	CC(1/2)
1.950	-	1.850	0.2480	0.855