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

Data quality metrics extracted from 6jtd.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": "51cf20567fdbffd21b7f6a555e41aa10",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 56.304,
    "b": 108.702,
    "c": 90.432,
    "alpha": 90.00,
    "beta": 106.17,
    "gamma": 90.00
  },
  "wavelengths": [0.97930],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.00,1.85],
    "number_observations_unique": 88344,
    "quality_factors": [
      {
        "type": "I/SigI",
        "value": 11.6
      },
      {
        "type": "Completeness",
        "value": 98.9
      },
      {
        "type": "Redundancy",
        "value": 3.4
      },
      {
        "type": "CC(1/2)",
        "value": 0.981
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.90,1.85],
      "quality_factors": [
        {
          "type": "I/SigI",
          "value": 2.0
        },
        {
          "type": "Completeness",
          "value": 97.9
        },
        {
          "type": "Redundancy",
          "value": 3.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.696
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	50.000	1.900
High resolution limit [Å]	1.850	1.850
CC(1/2)	0.981	0.696
Completeness [%]	98.9	97.9
Multiplicity	3.4	3.2

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

Resolution [Å]			CC(1/2)	Completeness [%]	Multiplicity
1.900	-	1.850	0.696	97.9	3.2