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

Data quality metrics extracted from 7b5u.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": "3f27d1fd4be6eb17026b43ca0a6c9a51",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 33.164,
    "b": 60.947,
    "c": 35.714,
    "alpha": 90.00,
    "beta": 101.73,
    "gamma": 90.00
  },
  "wavelengths": [0.97630],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [17.670,1.2],
    "number_observations_unique": 41497,
    "quality_factors": [
      {
        "type": "R(meas)",
        "value": 0.034
      },
      {
        "type": "I/SigI",
        "value": 33.3
      },
      {
        "type": "Completeness",
        "value": 95.4
      },
      {
        "type": "Redundancy",
        "value": 6.9
      },
      {
        "type": "CC(1/2)",
        "value": 0.99
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.23,1.2],
      "number_observations_unique": 2859,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.11
        },
        {
          "type": "I/SigI",
          "value": 14.86
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	17.670	1.230
High resolution limit [Å]	1.200	1.200
R(meas)	0.0340	0.1100
CC(1/2)	0.990	0.993
Completeness [%]	95.4	-
Multiplicity	6.9	-

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

Resolution [Å]			R(meas)	CC(1/2)
1.230	-	1.200	0.1100	0.993