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

Data quality metrics extracted from 8qwj.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": "4363e7a00d650327ac2c4847b009941b",
  "space_group_name": "P 2 2 21",
  "unit_cell": {
    "a": 37.894,
    "b": 68.275,
    "c": 112.784,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.95400],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [43.48,1.5],
    "number_observations_unique": 47763,
    "quality_factors": [
      {
        "type": "R(meas)",
        "value": 0.059
      },
      {
        "type": "I/SigI",
        "value": 4
      },
      {
        "type": "Completeness",
        "value": 99.63
      },
      {
        "type": "Redundancy",
        "value": 4.6
      },
      {
        "type": "CC(1/2)",
        "value": 0.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.53,1.5],
      "number_observations_unique": 2365,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 1.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.6
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	43.480	1.530
High resolution limit [Å]	1.500	1.500
R(meas)	0.0590	1.2000
CC(1/2)	0.800	0.600
Completeness [%]	99.6	-
Multiplicity	4.6	-

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

Resolution [Å]			R(meas)	CC(1/2)
1.530	-	1.500	1.2000	0.600