[phenixbb] Is it possible to do Molecular Replacement for synthesized "small" molecule X-ray data?
yves.wang at duke.edu
Tue Dec 8 11:37:08 PST 2009
Hi PHENIX users,
We've got a synthesized molecule, called Cucurbituril, molecular
weight 1163 Da. We were able to grow crystals of cucurbituril 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 cucurbituril and solve the structure of the complex. We
have tried AutoMR but the solution is not very encouraging.
Any suggestion will be gratefully appreciated.
Department of Biochemistry
Structural Biology & Biophysics Program
BS: University of Science and Technology of China
School of Life Sciences, National Laboratory for Physical Sciences
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
More information about the phenixbb