Automatic Structure Consortium

Created to serve pharmaceutical and biotechnology industries, the Automatic Structure Consortium has the goal of automating and accelerating crystallographic structure determination. It consists of a new generation of software that can rapidly solve protein:ligand structures.

 Principal goals of the ASC include: 1) achieving complete automation from the mounted crystal through to the generation of refined structures and electron density maps; 2) developing the MIFit model-fitting program to meet the needs of protein crystallographers engaged in solving protein:ligand complexes; 3) providing chemists with ready access to 3D structural models along with the experimental electron density data; 4) providing tools for reporting structure data to a variety of end users, with methods for structure analysis across families of related protein:ligand complexes; and 5) responding to the needs of ASC members.

The first phase of the Rigaku ASC was completed on July 1st 2006. This phase was highly successful and produced:

• Major improvements in the MIFit program
• Dictionary editor
• Automatic ligand fitting
• 2D schematic ligand/active site interaction diagrams
• Interfaces to refinement and other CCP4 programs
• Expert system for SAD phasing
• Expert system for "bind and grind" protein:ligand solutions
• Identification of trouble spots
• Results reporting

The second phase of the ASC has now begun and we plan to push these efforts forward. The new goals include:

• Enhanced tree navigation to improve the user interface for inter- and intra-model operations
• Interacting views — 3-D, sequence, model tree
• Hardware stereo support
• Secondary structure rendering
• Isosurface visualization of 3D data grids
• Improved ribbon diagrams
• Enhanced 2D ligand:protein interaction plots
• Improved ligand fitting
• Pickable Ramachandran plot
• Enhanced reporting and logging
• Support for 64-bit Linux and MAC OSX

The ASC is accepting new memberships. Please contact your Rigaku representative.