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

Data quality metrics extracted from 6fwt.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": "ccf6863bfac92debee134c9facf5ecc5",
  "space_group_name": "P 2 21 21",
  "unit_cell": {
    "a": 42.278,
    "b": 43.716,
    "c": 144.348,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [42.28,1.845],
    "number_observations_unique": 23816,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.1101
      },
      {
        "type": "R(meas)",
        "value": 0.1205
      },
      {
        "type": "R(pim)",
        "value": 0.0483
      },
      {
        "type": "I/SigI",
        "value": 11.47
      },
      {
        "type": "Completeness",
        "value": 99.84
      },
      {
        "type": "Redundancy",
        "value": 6.0
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.911,1.845],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.9667
        },
        {
          "type": "R(meas)",
          "value": 1.126
        },
        {
          "type": "R(pim)",
          "value": 0.5683
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	42.280	1.911
High resolution limit [Å]	1.845	1.845
R(merge)	0.1101	0.9667
R(meas)	0.1205	1.1260
R(pim)	0.0483	0.5683
Completeness [%]	99.8	-
Multiplicity	6.0	-

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

Resolution [Å]			R(merge)	R(meas)	R(pim)
1.911	-	1.845	0.9667	1.1260	0.5683