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

Data quality metrics extracted from 8aiz.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": "7474846c6ffe970644b938b03b4e8a33",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 113.80,
    "b": 52.80,
    "c": 45.35,
    "alpha": 90.00,
    "beta": 103.08,
    "gamma": 90.00
  },
  "wavelengths": [1.03320],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.67,1.99],
    "number_observations_unique": 17855,
    "quality_factors": [
      {
        "type": "I/SigI",
        "value": 13.1
      },
      {
        "type": "Completeness",
        "value": 98.9
      },
      {
        "type": "Redundancy",
        "value": 6.8
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.06,1.99],
      "number_observations_unique": 1281,
      "quality_factors": [
        {
          "type": "CC(1/2)",
          "value": 0.916
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	47.670	2.060
High resolution limit [Å]	1.990	1.990
CC(1/2)	0.998	0.916
Completeness [%]	98.9	-
Multiplicity	6.8	-

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

Resolution [Å]			CC(1/2)
2.060	-	1.990	0.916