Title: Automated X-ray Crystallography for Structural Genomics
Sponsor: NIH (National Institutes of Health)
Amount: $1,440,764
Period: 7/1/01 - 6/30/06
PI:  Thomas R. Ioerger (Dept. of Computer Science, Texas A&M)
co-PI:  James C. Sacchettini (Dept. of Biochem. and Biophysics, Texas A&M)

Context: This grant was reviewed as a regular NIH R01 grant.   
It is a competitive renewel of our earlier 2-year NIH R21
(high-risk/high-impact) grant.  However, the new grant is part of an
NIH Program Project (P01), headed by Paul Adams at Lawrence Berkeley
National Lab.  The Program Project combines together 4 related R01
grants with a common goal.  Our collaborators include Tom Terwilliger
at Los Alamos National Lab, Randy Read at Cambridge University,
England, and Axel Brunger at Stanford.

Goals: The goals of this project are two-fold.  First, we will
continue developing and improving the TEXTAL system, a pattern
recognition-based system for solving protein structures from X-ray
crystallography data by automatically interpreting electron density
maps.  TEXTAL uses extraction of rotation-invariant features in 3D
volumetric datasets to search through a database of previously solved
protein structures to find local sets of atomic coordinates that fit
the patterns in the density.  These are combined to form a global
model of the protein, and the predicted structure is subjected to a
number of pre- and post-processing steps (using various artificial
intelligence techniques to simulate intelligent decision-making by
human crystallographers) to produce the final model.

Second, we will integrate TEXTAL as the automated model-building
component in the PHENIX software system, a comprehensive
crystallographic computing environment (based on the Python scripting
language), being designed by our collaborators at Lawrence Berkeley
Lab.  Other modules in PHENIX will be contributed by the other groups
in the Program Project to form a complete package with a common
interface and file formats to support all the computational steps in
the process of crystallographic structure determination.