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

Data quality metrics extracted from 7apy.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": "ea1aee6283fe4b129e0f3119c03ca3f4",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 68.964,
    "b": 76.627,
    "c": 108.563,
    "alpha": 90.00,
    "beta": 93.41,
    "gamma": 90.00
  },
  "wavelengths": [1.36999],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [68.842,1.778],
    "number_observations_unique": 76965,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.181
      },
      {
        "type": "I/SigI",
        "value": 7.6
      },
      {
        "type": "Completeness",
        "value": 90.3
      },
      {
        "type": "Redundancy",
        "value": 7.1
      },
      {
        "type": "CC(1/2)",
        "value": 0.990
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.947,1.783],
      "number_observations_unique": 3849,
      "quality_factors": [
        {
          "type": "CC(1/2)",
          "value": 0.433
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	68.842	1.947
High resolution limit [Å]	1.778	1.783
R(merge)	0.1810	-
CC(1/2)	0.990	0.433
Completeness [%]	90.3	-
Multiplicity	7.1	-

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

Resolution [Å]			CC(1/2)
1.947	-	1.783	0.433