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

Data quality metrics extracted from 5kc1.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": "d632da40996162518ea5e46cf79cac7f",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 81.383,
    "b": 249.385,
    "c": 50.197,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97626],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [58.1,2.2],
    "number_observations_unique": 52821,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.062
      },
      {
        "type": "I/SigI",
        "value": 16.9
      },
      {
        "type": "Completeness",
        "value": 99.8
      },
      {
        "type": "Redundancy",
        "value": 6.6
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.27,2.2],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.891
        },
        {
          "type": "I/SigI",
          "value": 2.3
        },
        {
          "type": "Completeness",
          "value": 99.6
        },
        {
          "type": "Redundancy",
          "value": 6.3
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	58.100	2.270
High resolution limit [Å]	2.200	2.200
R(merge)	0.0620	0.8910
CC(1/2)	0.999	-
Completeness [%]	99.8	99.6
Multiplicity	6.6	6.3

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
2.270	-	2.200	0.8910	99.6	6.3