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

Data quality metrics extracted from 1h4z.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": "367223cd2272f14f5d4b8bc18188f9a7",
  "space_group_name": "P 65 2 2",
  "unit_cell": {
    "a": 81.582,
    "b": 81.582,
    "c": 71.616,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.93000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20.000,2.740],
    "number_observations_unique": 4022,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.07200
      },
      {
        "type": "I/SigI",
        "value": 23.5000
      },
      {
        "type": "Completeness",
        "value": 99.8
      },
      {
        "type": "Redundancy",
        "value": 6.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.84,2.74],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.34200
        },
        {
          "type": "I/SigI",
          "value": 5.300
        },
        {
          "type": "Completeness",
          "value": 99.7
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	20.000	2.840
High resolution limit [Å]	2.740	2.740
R(merge)	0.0720	0.3420
Completeness [%]	99.8	99.7
Multiplicity	6.7	-

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

Resolution [Å]			R(merge)	Completeness [%]
2.840	-	2.740	0.3420	99.7