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

Data quality metrics extracted from 8s1y.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": "dee7f1f26e5e85ec11deb9b96df88ec3",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 57.43,
    "b": 63.94,
    "c": 65.97,
    "alpha": 64.80,
    "beta": 70.29,
    "gamma": 68.18
  },
  "wavelengths": [0.97940],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [43.76,1.50],
    "number_observations_unique": 118545,
    "quality_factors": [
      {
        "type": "I/SigI",
        "value": 15.3
      },
      {
        "type": "Completeness",
        "value": 96.1
      },
      {
        "type": "Redundancy",
        "value": 3.5
      },
      {
        "type": "CC(1/2)",
        "value": 1.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.53,1.50],
      "number_observations_unique": 11721,
      "quality_factors": [
        {
          "type": "Redundancy",
          "value": 3.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.521
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	43.760	1.530
High resolution limit [Å]	1.500	1.500
CC(1/2)	1.000	0.521
Completeness [%]	96.1	-
Multiplicity	3.5	3.5

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

Resolution [Å]			CC(1/2)	Multiplicity
1.530	-	1.500	0.521	3.5