[phenixbb] Is it possible to do Molecular Replacement for synthesized "small" molecule X-ray data?

Yves Wang yves.wang at duke.edu
Tue Dec 8 11:37:08 PST 2009

Hi PHENIX users,

We've got a synthesized molecule, called Cucurbit[7]uril, molecular 
weight 1163 Da. We were able to grow crystals of cucurbit[7]uril with 
one of its ligand. This crystal diffracted to 1.5A at our X-ray machine. 
The dilemma is that, at this resolution, we can't use small molecule 
crystallography softwares to solve the structure (correct me if I'm 
wrong, we need at least 1A resolution?), while macromolecular X-ray 
softwares are really not designed for synthesized molecules.

We have collected diffraction data of this crystal with decent quality. 
So I'm  wondering if there's any way we can put a known crystal 
structure of cucurbit[7]uril and solve the structure of the complex. We 
have tried AutoMR but the solution is not very encouraging.

Any suggestion will be gratefully appreciated.


Yi(Yves) Wang
Department of Biochemistry
Structural Biology & Biophysics Program
Duke University
BS: University of Science and Technology of China
School of Life Sciences, National Laboratory for Physical Sciences
	at Microscale
Tel: +1-919-236-3307 (Cell)
     +1-919-684-0235 (Lab 1)
     +1-919-660-1634 (Lab 2)
Office: A20 LSRC / 5301 FFSC
E-Mail: yves.wang at duke.edu
Mail: Box 90317, Chemistry Department

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