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

Data quality metrics extracted from 1jen.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": "54fee9b74d9313b7642647563d300347",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 74.6,
    "b": 55.8,
    "c": 90.1,
    "alpha": 90.0,
    "beta": 109.6,
    "gamma": 90.0
  },
  "wavelengths": [0.97910,0.97880,0.95400],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20.000,2.250],
    "number_observations_unique": 169725,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.05
      },
      {
        "type": "I/SigI",
        "value": 23.7100
      },
      {
        "type": "Completeness",
        "value": 98.900
      },
      {
        "type": "Redundancy",
        "value": 5.100
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.330,2.250],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "I/SigI",
          "value": 15.00
        },
        {
          "type": "Completeness",
          "value": 98.10
        },
        {
          "type": "Redundancy",
          "value": 2.800
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	20.000	2.330
High resolution limit [Å]	2.250	2.250
R(merge)	0.0500	0.0940
Completeness [%]	98.9	98.1
Multiplicity	5.1	2.8

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
2.330	-	2.250	0.0940	98.1	2.8