Workshop on Time-resolved Macromolecular Crystallography 2008
November 20-22, 2008
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Program Details: Thursday | Friday | Saturday
Thursday, November 20
Lecture Sessions
Location:
E1100/E1200, Building 402, APS Conference Center
| 8:30 | Continental Breakfast |
Session 1: Introduction and Overview |
|
| 9:00 am | Time-resolved Macromolecular Crystallography Keith Moffat, CARS/The University of Chicago |
| 9:30 am | Laue and Monochromatic Diffraction Techniques for Time-resolved Crystallography Zhong Ren, CARS/The University of Chicago |
| 10:30 am | Coffee Break |
Session 2: Experimental Details |
|
| 10:45 am | BioCARS 14-ID: A Facility for Time-Resolved Science Tim Graber, CARS/The University of Chicago |
| 11:15 am | Time-Resolved Crystallography Experimental Set-up at 14-ID Rob Henning, CARS/The University of Chicago |
| 11:45 am | Reaction Initiation in Crystals with Ultrashort Laser Pulses: What Can Go Wrong, and What Can Be Done About It Philip Anfinrud, NIDDK/NIH |
| 12:15 pm | Caged Compounds in Time-resolved Macromolecular Crystallography |
| 12:45 pm | Group Photo Lunch, 402 Gallery (downstairs) APS User Office (training, badges) |
| 2:30 pm | Design of Light-regulated Proteins Andreas Möglich, The University of Chicago |
| 3:00 pm | Mapping Enzyme Reaction Coordinates by X-ray Crystallography Andrew Mesecar, University of Illinois at Chicago |
| 3:30 pm | Linking Single-Crystal Spectroscopy to Structure Carrie Wilmot, University of Minnesota |
| 4:00 pm | Coffee Break |
Session 3: Data Processing and Analysis |
|
| 4:15 pm | Analysis of Time-Resolved Macromolecular X-ray Data Kinetics and Atomic Structures of Transient States Marius Schmidt, University of Wisconsin-Milwaukee |
| 5:00 pm | Lectures end |
| Data processing lectures will continue on 2nd and 3rd day of the workshop with demonstrations of data processing and analysis with programs Precognition (Laue data) and SVD4TX (SVD analysis of time-resolved data). | |
Sector Orientation — Bldg. 434B, Sector 14 |
|
| 5:30 – 6:00 pm | Sector Orientation — Groups 1-4 |
| 6:00 – 6:30 pm | Sector Orientation — Groups III & IV |
| 7:00 pm | Dinner, Argonne Guest House |
Friday, November 21
Experimental and Computational Sessions
Location:
Experiments: BioCARS, 14-ID
Computation: BioCARS, 434B Conference Room
| 8:30 am | Continental Breakfast |
| 9:00 am | Processing of Laue Data with Program Precognition™ Zhong Ren, CARS/The University of Chicago |
| 10:00 am – 8:00 pm | Experimental sessions (schedule sent to participants 10/30) — details below |
| 10:00 am – 8:00 pm | Computational sessions — details below |
| 12:30 – 2:00 pm | Box lunches provided |
| 6:30 – 8:00 pm | Pizza dinner provided |
Saturday, November 22
Experimental and Computational Sessions
Location:
Experiments: BioCARS, 14-ID
Computation: BioCARS, 434B Conference Room
| 8:30 am | Continental Breakfast |
| 9:00 am | Structures of Intermediates: Singular Value Decomposition Analysis of Time-resolved Data with Program SVD4TX Marius Schmidt, University of Wisconsin-Milwaukee |
| 10:00 am – 8:00 pm | Experimental sessions (schedule sent to participants 10/30) |
| 10:00 am – 6:00 pm | Computational sessions |
| 12:30 – 2:00 pm | Box lunches provided |
Experimental Sessions
During the experimental part of the workshop, participants will be introduced to Laue diffraction and will collect Laue data on photoactive yellow protein (PYP) crystals (provided by BioCARS) and on crystals they have brought, if any. For those participants who bring crystals, this session will provide an opportunity to test the crystals for room-temperature Laue data collection (mosaicity, radiation damage, etc.), as the first step in developing future time-resolved projects. We will also demonstrate the actual time-resolved data collection on PYP crystals (reversible reaction, photo-initiated by short laser pulses).
Bringing your own crystal(s)? Please bring your own favorite supplies, tools, and gadgets for crystal mounting if you plan to mount crystals at BioCARS. We do have some supplies and tools in limited quantities, but it is best if you bring your own tools, as we may not have all you will need.
Computational Sessions
Participants will learn how to process Laue data using the program Precognition™. Two Laue data sets will be provided by BioCARS: a PYP data (dark state) from the Precognition tutorial) and Scapharca dimeric hemoglobin (HbI) data (dark state and 500ns time point*). Also, participants can try to process the Laue data they collect during the workshop. We will also introduce the program SVD4TX for analysis of time-dependent difference electron density maps; data will be provided for practice with this software.
*Hemoglobin data courtesy of W.E. Royer, The University of Massachusetts Medical School, and V. Srajer, BioCARS.