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

Data quality metrics extracted from 8w3e.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": "282e64f0074ccd1770d6e08373955458",
  "space_group_name": "P 41 3 2",
  "unit_cell": {
    "a": 170.033,
    "b": 170.033,
    "c": 170.033,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97946],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [36.25,2.26],
    "number_observations_unique": 39817,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.1807
      },
      {
        "type": "R(meas)",
        "value": 0.182
      },
      {
        "type": "R(pim)",
        "value": 0.022
      },
      {
        "type": "I/SigI",
        "value": 27.5
      },
      {
        "type": "Completeness",
        "value": 99.9
      },
      {
        "type": "Redundancy",
        "value": 70.8
      },
      {
        "type": "CC(1/2)",
        "value": 1
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.34,2.26],
      "number_observations_unique": 39803,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.181
        },
        {
          "type": "R(pim)",
          "value": 0.0215
        },
        {
          "type": "CC(1/2)",
          "value": 1
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	36.250	2.340
High resolution limit [Å]	2.260	2.260
R(merge)	0.1807	0.1810
R(meas)	0.1820	-
R(pim)	0.0220	0.0215
CC(1/2)	1.000	1.000
Completeness [%]	99.9	-
Multiplicity	70.8	-

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

Resolution [Å]			R(merge)	R(pim)	CC(1/2)
2.340	-	2.260	0.1810	0.0215	1.000