[phenixbb] workshop abstract

Tom Terwilliger terwilliger at lanl.gov
Tue Feb 19 09:59:34 PST 2008

Hi Peter he is an abstract for my talk.
-Tom T

Phenix Wizards -- Automation of the Structure Determination Process

The PHENIX Wizards allow automation of major 
steps in the structure determination process. The 
Wizards carry out decision-making, provide 
suggestions for the user, and form a flexible 
environment for investigating alternative 
strategies for structure determination.

New algorithms available in PHENIX include a 
Iterative-build OMIT procedure for prevention of 
model bias and ligand identification in electron 
density maps. The PHENIX AutoBuild Wizard can 
carry out iterative model-building, density 
modification and refinement to improve the 
quality of models at resolutions as low as 3 
Å.   Electron density maps calculated using an 
atomic model can be affected by “model bias” 
introduced during refinement of the model. We 
have developed a “Iterative-build OMIT” procedure 
that prevents model bias in iterative procedures 
for model-building and refinement while producing 
a high-quality electron-density map. The PHENIX 
LigandFit automated ligand-fitting Wizard can fit 
flexible ligands into an electron density map. 
The Wizard can identify unknown ligands by 
comparing a set of potential ligands to the map 
and finding the one that fits the density most closely.

Thomas C. Terwilliger
Mail Stop M888
Los Alamos National Laboratory
Los Alamos, NM 87545

Tel:  505-667-0072                 email: terwilliger at LANL.gov
Fax: 505-665-3024                 SOLVE web site: http://solve.lanl.gov
PHENIX web site: http:www.phenix-online.org
ISFI Integrated Center for Structure and Function 
Innovation web site: http://techcenter.mbi.ucla.edu
TB Structural Genomics Consortium web site: http://www.doe-mbi.ucla.edu/TB

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