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

Data quality metrics extracted from 8q11.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": "7ae052e1453438630ba4cbb6100d89f9",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 44.803,
    "b": 72.529,
    "c": 52.270,
    "alpha": 90.0,
    "beta": 108.8,
    "gamma": 90.0
  },
  "wavelengths": [0.99187],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,1.3],
    "number_observations_unique": 77022,
    "quality_factors": [
      {
        "type": "I/SigI",
        "value": 8.95
      },
      {
        "type": "Completeness",
        "value": 98.7
      },
      {
        "type": "Redundancy",
        "value": 3.8
      },
      {
        "type": "CC(1/2)",
        "value": 0.995
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.38,1.30],
      "number_observations_unique": 12208,
      "quality_factors": [
        {
          "type": "I/SigI",
          "value": 2
        },
        {
          "type": "Completeness",
          "value": 97.1
        },
        {
          "type": "Redundancy",
          "value": 3.85
        },
        {
          "type": "CC(1/2)",
          "value": 0.774
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	50.000	1.380
High resolution limit [Å]	1.300	1.300
CC(1/2)	0.995	0.774
Completeness [%]	98.7	97.1
Multiplicity	3.8	3.9

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

Resolution [Å]			CC(1/2)	Completeness [%]	Multiplicity
1.380	-	1.300	0.774	97.1	3.9