CCP4i2 demo data: CeuE 4-LICAM complex (PDB:3ZK3)

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 is one independent monomer of the CeuE 4-LICAM complex in the P21 21 21 asymmetric unit. First scale and merge the unmerged intensity data using the Data Reduction pipeline. Put it on the same origin as the merged MTZ file.

Data Reduction

You can use MR models PDB 3tef or 4jcc with rather low sequence identity, around 30%, to solve the structure, or use the 3ZKW coordinates of the apo-protein if you have already solved CeuE in the previous example. If starting form the MR models try autobuilding with Buccaneer.

Creating a Ligand

If you do not wish to make the ligand dictionary yourself, you get just get it from the Monomer Library by using Get Monomer in COOT to download LCM. It is more instructive to create a new ligand dictionary using with Make Ligand starting from the sketch below, or using Lidia in COOT.

Data files

• 3zkw.seq CeuE sequence
• apo-ceue-sad-sweep1-ligand.hkl XDS file containing unmerged data for input to data reduction.
• Initial_4_LICAM.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.