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

Data quality metrics extracted from 5mql.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": "4b528bf5fc7bdc9fe50d133580735916",
  "space_group_name": "P 43 21 2",
  "unit_cell": {
    "a": 88.33,
    "b": 88.33,
    "c": 342.53,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.88560],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [42.8,3.25],
    "number_observations_unique": 22378,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.2677
      },
      {
        "type": "I/SigI",
        "value": 11.94
      },
      {
        "type": "Completeness",
        "value": 100
      },
      {
        "type": "Redundancy",
        "value": 8.2
      },
      {
        "type": "CC(1/2)",
        "value": 0.994
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.366,3.25],
      "number_observations_unique": 2164,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 8.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.832
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	42.800	3.366
High resolution limit [Å]	3.250	3.250
R(merge)	0.2677	-
CC(1/2)	0.994	0.832
Completeness [%]	100.0	100.0
Multiplicity	8.2	8.6

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

Resolution [Å]			CC(1/2)	Completeness [%]	Multiplicity
3.366	-	3.250	0.832	100.0	8.6