Structural genomics has established a pipeline for producing Protein structures

1. Computational Aspects of the Protein Target Selection, Protein Production Management and Structure Analysis Pipeline

2. Structural genomics has established a pipeline for producing Protein structures

3. Target Selection JCSG DB Parallel HT Expression Automated HT Purification Automated HT Crystallization Automated HT Imaging • Integration of custom and commercial instrumentation a HT pipeline. • Data tracking parallels the pipeline collecting 424 parameters from 28 stages. • Graphical interfaces to the experimental stages. • Feedback to the experimental pipeline and Integrated LIMS. Automated HT Crystal Screening + Data Collection Semi-Auto Publication Semi-automated Structure determination Structure Validation & Deposition

4. Cell-based and cell-free protein production Pipeline

5. Data Collection Pipeline Crystal Management Crystal Mounting Crystal Alignment Crystal Description Data Collection Structure Determination ASAP ?

6. JCSG structure determination SDC software development Automatically fill in gaps in initial model to provide most complete model for refinement CNSS Xsolve Xpleo Build consensus model by combining models all initial models Optimize quality of initial phasing Using parallel processing phasing tracing validation refinement annotation publication Refinementmanagement PDB Centralized refinement staff SSTSdatabase Refinement and QC list JCSGrefinement guidelines Process ensures high quality “deposition ready” structures are output Six dedicated scientists Peer review/quality control Peer-peer training Close communication Captures all data and information needed for deposition and mmCIF generation Tracks progress of each target Identifies problemsand bottlenecks Uniform standardsand quality criteria

7. Structure Pipeline Genomic Based Target Selection Data Collection Structure Determination Publication Crystallomics PDB Deposition & Release Isolation, Expression, Purification,Crystallization Functional Annotation

8. Structure Pipeline Day 1: Target to Domain selection Genomic Based Target Selection Data Collection Structure Determination Publication Crystallomics PDB Deposition & Release Isolation, Expression, Purification,Crystallization Functional Annotation

9. Structure Pipeline Day 2: Introduction to PiMS Information management System and use of xtalPiMS and Xtrack Genomic Based Target Selection Data Collection Structure Determination Publication Crystallomics PDB Deposition & Release Isolation, Expression, Purification,Crystallization Functional Annotation MANAGEMENT of Data and EXPERIMENTS

10. Structure Pipeline Day 3: Ligands Genomic Based Target Selection Data Collection Structure Determination Publication Crystallomics PDB Deposition & Release Isolation, Expression, Purification,Crystallization Validation of Ligands Functional Annotation

11. Structure Pipeline Day 4: Structure to Function Genomic Based Target Selection Data Collection Structure Determination Publication Crystallomics PDB Deposition & Release Isolation, Expression, Purification,Crystallization Functional Annotation Although structure does not always elucidate function, in many instances the atomic structure readily provides insight into the function of a protein whose function was previously unknown.

12. Structure Pipeline Genomic Based Target Selection Data Collection Structure Determination Publication Crystallomics PDB Deposition & Release Isolation, Expression, Purification,Crystallization Functional Annotation Day 5: Structure comparisons