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

Data quality metrics extracted from 7nxo.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": "27efed9081baad27e8e022d328d27962",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 66.874,
    "b": 102.914,
    "c": 110.053,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.03320],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.61,1.71],
    "number_observations_unique": 82785,
    "quality_factors": [
      {
        "type": "R(meas)",
        "value": 0.076
      },
      {
        "type": "I/SigI",
        "value": 15.8
      },
      {
        "type": "Completeness",
        "value": 99.5
      },
      {
        "type": "Redundancy",
        "value": 6.6
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.81,1.71],
      "number_observations_unique": 13015,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 1.168
        },
        {
          "type": "I/SigI",
          "value": 1.5
        },
        {
          "type": "Completeness",
          "value": 97.9
        },
        {
          "type": "Redundancy",
          "value": 6.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.38
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	46.610	1.810
High resolution limit [Å]	1.710	1.710
R(meas)	0.0760	1.1680
CC(1/2)	0.999	0.380
Completeness [%]	99.5	97.9
Multiplicity	6.6	6.5

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

Resolution [Å]			R(meas)	CC(1/2)	Completeness [%]	Multiplicity
1.810	-	1.710	1.1680	0.380	97.9	6.5