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

Data quality metrics extracted from 7oeo.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": "a99ebd75ede4c3b3f2c4fa45845e603e",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 65.24,
    "b": 70.02,
    "c": 33.64,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [33.64,1.51],
    "number_observations_unique": 23991,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.036
      },
      {
        "type": "I/SigI",
        "value": 23.1
      },
      {
        "type": "Completeness",
        "value": 96.3
      },
      {
        "type": "Redundancy",
        "value": 5.7
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.55,1.51],
      "number_observations_unique": 1319,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.432
        },
        {
          "type": "I/SigI",
          "value": 2.5
        },
        {
          "type": "Completeness",
          "value": 73.7
        },
        {
          "type": "Redundancy",
          "value": 3.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	33.640	1.550
High resolution limit [Å]	1.510	1.510
R(merge)	0.0360	0.4320
CC(1/2)	0.999	0.999
Completeness [%]	96.3	73.7
Multiplicity	5.7	3.4

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

Resolution [Å]			R(merge)	CC(1/2)	Completeness [%]	Multiplicity
1.550	-	1.510	0.4320	0.999	73.7	3.4