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

Data quality metrics extracted from 5lxr.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": "13c304522b339fc24679b2ab6aaaac2f",
  "space_group_name": "P 63 2 2",
  "unit_cell": {
    "a": 79.519,
    "b": 79.519,
    "c": 87.609,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.60000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [87.61,2.00],
    "number_observations_unique": 11470,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.187
      },
      {
        "type": "I/SigI",
        "value": 26.6
      },
      {
        "type": "Completeness",
        "value": 98.8
      },
      {
        "type": "Redundancy",
        "value": 134.8
      },
      {
        "type": "CC(1/2)",
        "value": 1
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.08,2.00],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 92.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.341
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	87.610	2.080
High resolution limit [Å]	2.000	2.000
R(merge)	0.1870	-
CC(1/2)	1.000	0.341
Completeness [%]	98.8	92.7
Multiplicity	134.8	-

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

Resolution [Å]			CC(1/2)	Completeness [%]
2.080	-	2.000	0.341	92.7