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

Data quality metrics extracted from 5lxo.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": "1a2f0725cb1888cc7f57f192622e24ca",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 57.250,
    "b": 76.460,
    "c": 86.891,
    "alpha": 90.0,
    "beta": 90.1,
    "gamma": 90.0
  },
  "wavelengths": [0.96810],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [28.964,2.179],
    "number_observations_unique": 37534,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.094
      },
      {
        "type": "I/SigI",
        "value": 21.0
      },
      {
        "type": "Completeness",
        "value": 95.5
      },
      {
        "type": "Redundancy",
        "value": 13.1
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.24,2.18],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.667
        },
        {
          "type": "I/SigI",
          "value": 2.3
        },
        {
          "type": "Completeness",
          "value": 67.8
        },
        {
          "type": "Redundancy",
          "value": 7.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.838
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	28.964	2.240
High resolution limit [Å]	2.179	2.180
R(merge)	0.0940	0.6670
CC(1/2)	0.999	0.838
Completeness [%]	95.5	67.8
Multiplicity	13.1	7.3

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

Resolution [Å]			R(merge)	CC(1/2)	Completeness [%]	Multiplicity
2.240	-	2.180	0.6670	0.838	67.8	7.3