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

Data quality metrics extracted from 7b8d.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": "0c539feef7539797211d129316ac79b2",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 59.654,
    "b": 73.501,
    "c": 78.764,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.92820],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [78.76,1.62],
    "number_observations_unique": 44720,
    "quality_factors": [
      {
        "type": "I/SigI",
        "value": 8.9
      },
      {
        "type": "Completeness",
        "value": 100
      },
      {
        "type": "Redundancy",
        "value": 6.3
      },
      {
        "type": "CC(1/2)",
        "value": 1
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.65,1.62],
      "number_observations_unique": 2154,
      "quality_factors": [
        {
          "type": "CC(1/2)",
          "value": 0.507
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	78.760	1.650
High resolution limit [Å]	1.620	1.620
CC(1/2)	1.000	0.507
Completeness [%]	100.0	-
Multiplicity	6.3	-

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

Resolution [Å]			CC(1/2)
1.650	-	1.620	0.507