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

Data quality metrics extracted from 7dxs.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": "05ee391b0c8d952d7229e2dd37ad87ce",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 42.716,
    "b": 40.431,
    "c": 56.300,
    "alpha": 90.00,
    "beta": 91.27,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,2.10],
    "number_observations_unique": 11344,
    "quality_factors": [
      {
        "type": "I/SigI",
        "value": 17.76
      },
      {
        "type": "Completeness",
        "value": 99.7
      },
      {
        "type": "Redundancy",
        "value": 6.60
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.23,2.10],
      "number_observations_unique": 1776,
      "quality_factors": [
        {
          "type": "CC(1/2)",
          "value": 0.938
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	50.000	2.230
High resolution limit [Å]	2.100	2.100
CC(1/2)	0.999	0.938
Completeness [%]	99.7	-
Multiplicity	6.6	-

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

Resolution [Å]			CC(1/2)
2.230	-	2.100	0.938