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

Data quality metrics extracted from 6htz.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": "350b10fecc1a777d45765a9d26deabd5",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 71.26,
    "b": 71.26,
    "c": 99.07,
    "alpha": 77.90,
    "beta": 75.53,
    "gamma": 85.44
  },
  "wavelengths": [0.97625],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.33,1.841],
    "number_observations_unique": 149080,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.1546
      },
      {
        "type": "I/SigI",
        "value": 8.40
      },
      {
        "type": "Completeness",
        "value": 93.25
      },
      {
        "type": "Redundancy",
        "value": 3.3
      },
      {
        "type": "CC(1/2)",
        "value": 0.985
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.907,1.841],
      "number_observations_unique": 13893,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.9096
        },
        {
          "type": "Completeness",
          "value": 86.82
        },
        {
          "type": "Redundancy",
          "value": 3.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.55
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	48.330	1.907
High resolution limit [Å]	1.841	1.841
R(merge)	0.1546	0.9096
CC(1/2)	0.985	0.550
Completeness [%]	93.3	86.8
Multiplicity	3.3	3.1

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

Resolution [Å]			R(merge)	CC(1/2)	Completeness [%]	Multiplicity
1.907	-	1.841	0.9096	0.550	86.8	3.1