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

Data quality metrics extracted from 1v1a.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": "f40013b03449f448d64ac2c53da4eebd",
  "space_group_name": "P 63",
  "unit_cell": {
    "a": 84.321,
    "b": 84.321,
    "c": 168.701,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30.000,2.100],
    "number_observations_unique": 38730,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.05600
      },
      {
        "type": "I/SigI",
        "value": 19.6000
      },
      {
        "type": "Completeness",
        "value": 97.9
      },
      {
        "type": "Redundancy",
        "value": 4.580
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.18,2.10],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.35500
        },
        {
          "type": "I/SigI",
          "value": 2.680
        },
        {
          "type": "Completeness",
          "value": 96.2
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	30.000	2.180
High resolution limit [Å]	2.100	2.100
R(merge)	0.0560	0.3550
Completeness [%]	97.9	96.2
Multiplicity	4.6	-

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

Resolution [Å]			R(merge)	Completeness [%]
2.180	-	2.100	0.3550	96.2