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

Data quality metrics extracted from 8sfb.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": "35c501aeca376e4c6d38fab99a0b5955",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 64.47,
    "b": 74.88,
    "c": 137.55,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.03321],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [68.78,1.4],
    "number_observations_unique": 65450,
    "quality_factors": [
      {
        "type": "R(meas)",
        "value": 0.033
      },
      {
        "type": "I/SigI",
        "value": 27.53
      },
      {
        "type": "Completeness",
        "value": 99.6
      },
      {
        "type": "Redundancy",
        "value": 8.05
      },
      {
        "type": "CC(1/2)",
        "value": 1
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.5,1.4],
      "number_observations_unique": 11902,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.544
        },
        {
          "type": "CC(1/2)",
          "value": 0.922
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	68.780	1.500
High resolution limit [Å]	1.400	1.400
R(meas)	0.0330	0.5440
CC(1/2)	1.000	0.922
Completeness [%]	99.6	-
Multiplicity	9.1	-

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

Resolution [Å]			R(meas)	CC(1/2)
1.500	-	1.400	0.5440	0.922