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

Data quality metrics extracted from 4nh7.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": "bfbabe6bd4b3ed669151b34f6015cd70",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 114.98,
    "b": 88.04,
    "c": 71.07,
    "alpha": 90.00,
    "beta": 124.53,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [64.5,2.0],
    "number_observations_unique": 38743,
    "quality_factors": [
      {
        "type": "Completeness",
        "value": 97.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.004,1.997],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.406
        },
        {
          "type": "I/SigI",
          "value": 3.5
        },
        {
          "type": "Completeness",
          "value": 99.2
        },
        {
          "type": "Redundancy",
          "value": 3.9
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	64.500	2.004
High resolution limit [Å]	2.000	1.997
R(merge)	-	0.4060
Completeness [%]	97.8	99.2
Multiplicity	-	3.9

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
2.004	-	1.997	0.4060	99.2	3.9