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

Data quality metrics extracted from 6o2h.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": "510fda64310aaf74b600d97599bdd87b",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 27.424,
    "b": 32.134,
    "c": 34.513,
    "alpha": 88.657,
    "beta": 108.460,
    "gamma": 111.877
  },
  "wavelengths": [0.97680],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [32.55,1.21],
    "number_observations_unique": 30111,
    "quality_factors": [
      {
        "type": "R(pim)",
        "value": 0.025
      },
      {
        "type": "I/SigI",
        "value": 27.4
      },
      {
        "type": "Completeness",
        "value": 96.1
      },
      {
        "type": "Redundancy",
        "value": 4.7
      },
      {
        "type": "CC(1/2)",
        "value": 0.995
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.23,1.21],
      "number_observations_unique": 832,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 12.5
        },
        {
          "type": "Completeness",
          "value": 52.9
        },
        {
          "type": "Redundancy",
          "value": 1.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	32.550	1.230
High resolution limit [Å]	1.210	1.210
R(pim)	0.0250	0.0380
CC(1/2)	0.995	0.994
Completeness [%]	96.1	52.9
Multiplicity	4.7	1.4

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

Resolution [Å]			R(pim)	CC(1/2)	Completeness [%]	Multiplicity
1.230	-	1.210	0.0380	0.994	52.9	1.4