CCP4i2 demo data: Apo-CeuE (PDB:3ZKW)

A medium sized structure with a MW of ~30kDa which can be solved fairly easily by molecular replacement.

The structure was published by Raines, D.J., Moroz, O.V., Wilson, K.S., and Duhme-Klair, A., in 2013 in a paper entitled "Interactions of a Periplasmic Binding Protein with a Tetradentate Siderophore Mimic." ANGEW.CHEM.INT.ED.ENGL. vol:52, pag:4595 (2013), Identifiers: PubMed ID 23512642 DOI 10.1002/anie.201300751

There are three independent monomers of apo-CeuE in the P1 asymmetric unit. The unmerged intensity data can first be scaled and merged using the Data Reduction pipeline. Recommended cutoff at 1.7Å. Put it on the same origin as the merged MTZ file.

Suggested MR models, with rather low sequence identity around 30%, are PDB 3tef or 4jcc.

Then try autobuilding with Buccaneer.

Data files

• 3zkw.seq CeuE sequence
• apo-ceue-sad-sweep1.hkl XDS file containing unmerged data for input to data reduction.
• Initial_APO_Data.mtz MTZ file containing the merged intensity data, I+ and I-, plus the Rfree flag..
• 3TEF.pdb PDB file for 3TEF search model.
• 4JCC.pdb PDB file for 4JCC search model.