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

Data quality metrics extracted from 9g0l.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": "c64073d16e8e273e7a4bf7a117af8177",
  "space_group_name": "P 43 21 2",
  "unit_cell": {
    "a": 69.850,
    "b": 69.850,
    "c": 62.713,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97856],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.66,1.90],
    "number_observations_unique": 12780,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.104
      },
      {
        "type": "I/SigI",
        "value": 17.0
      },
      {
        "type": "Completeness",
        "value": 100
      },
      {
        "type": "Redundancy",
        "value": 25.1
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.94,1.90],
      "number_observations_unique": 804,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.909
        },
        {
          "type": "I/SigI",
          "value": 1.3
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 27.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.669
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	46.660	1.940
High resolution limit [Å]	1.900	1.900
R(merge)	0.1040	2.9090
CC(1/2)	0.999	0.669
Completeness [%]	100.0	100.0
Multiplicity	25.1	27.3

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

Resolution [Å]			R(merge)	CC(1/2)	Completeness [%]	Multiplicity
1.940	-	1.900	2.9090	0.669	100.0	27.3