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

Data quality metrics extracted from 6hku.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": "a499015d814abf70c1e8e652fc9f2ed9",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 139.277,
    "b": 146.160,
    "c": 150.413,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.050,1.98],
    "number_observations_unique": 212141,
    "quality_factors": [
      {
        "type": "R(meas)",
        "value": 0.29
      },
      {
        "type": "I/SigI",
        "value": 8.52
      },
      {
        "type": "Completeness",
        "value": 99.8
      },
      {
        "type": "Redundancy",
        "value": 10.5
      },
      {
        "type": "CC(1/2)",
        "value": 0.995
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.1,1.98],
      "number_observations_unique": 33610,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 1.56
        },
        {
          "type": "I/SigI",
          "value": 1.76
        },
        {
          "type": "Completeness",
          "value": 98.7
        },
        {
          "type": "Redundancy",
          "value": 10.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.65
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	49.050	2.100
High resolution limit [Å]	1.980	1.980
R(meas)	0.2900	1.5600
CC(1/2)	0.995	0.650
Completeness [%]	99.8	98.7
Multiplicity	10.5	10.8

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

Resolution [Å]			R(meas)	CC(1/2)	Completeness [%]	Multiplicity
2.100	-	1.980	1.5600	0.650	98.7	10.8