The Northeastern Collaborative Access Team (NE-CAT) facility at the Advanced Photon Source at Argonne National Laboratory is managed by Cornell University and consists of seven member institutions:

Columbia University

Cornell University

Harvard University

Memorial Sloan-Kettering Cancer Center

Massachusetts Institute of Technology

Rockefeller University

Yale University.

Primary funding for this project comes from the National Center for Research Resources (NCRR), a division of the National Institutes of Health (NIH). Additional financial support for NE-CAT comes from the member institutions.

APS Users Week 2008

Workshop 4

Software for Challenging Cases in Macromolecular Crystallography

Computation is involved in every facet of macromolecular crystallography, from data collection strategy to model building and refinement. While ‘typical' crystal structures can be solved using near-automated techniques, more challenging cases may demand new specialized software at a significant level of effort. This workshop will address the current state of computation in macromolecular crystallography with an emphasis on challenging cases – crystals with large unit cells, extremely small crystals, radiation sensitive crystals, etc. Software and techniques of general interest and those for specific challenges will be discussed, as well as real examples of difficult structure projects.

Agenda

9:00 - 9:40	Macromolecular Structure Refinement in PHENIX Pavel Afonine, Lawrence Berkeley National Laboratory

9:40 - 10:20	HKL-3000 - Towards the Future of Protein Crystallography Wladek Minor, University of Virginia

10:20 - 10:40	Break

10:40 - 11:20	Integrating Diffraction Data With MOSFLM Andrew GW Leslie, MRC Laboratory of Molecular Biology, Cambridge , UK

11:20 - 12:00	Applying Parallel Computing to Quickly Find the Solution for Marginal-Quality Data Zheng-Qing (Albert) Fu, SER-CAT, University of Georgia

12:00 - 1:30	Lunch

1:30 - 2:10	Using Weak Anomalous Signal for Phasing Zbigniew Dauter, National Cancer Institute, and Argonne National Laboratory

2:10 - 2:50	Web-Ice and Labelit: Tools for Convenient Diffraction Analysis at the Beamline Nicholas K. Sauter, Lawrence Berkeley National Laboratory

2:50 - 3:10	Break

3:10 - 3:50	MLFSOM: A Full Simulation of the Diffraction Experiment James M. Holton, University of California , Lawrence Berkeley National Laboratory

3:50 - 4:30	Management of Crystallographic Data and Structure Determination at JCSG Qingping Xu, JCSG, Stanford Synchrotron Radiation Laboratory

Recent Highlights

7/07/08

June status report now online.

06/24/2008

NE-CAT Hires Three New User Support Staff (More Info)

06/12/2008

May status report is now available.

05/06/2008

NE-CAT organizes a successful workshop titled “Software for Challenging Cases in Macromolecular Crystallography” at APS User Week 2008. A photo of the organizers and speakers is shown. Presentations can be found here.

4/04/2008

Featured Publication

Crystal Structure of a Self-Spliced Group ll Intron

Navtej Toor, Kevin S. Keating, Sean D. Taylor, and Anna Marie Pyle

Science 4 April 2008, Vol. 320. No. 5872, pp. 77-82

Click here for full article

04/02/2008

Agenda now available for NE-CAT workshop "Software for Challenging Cases in Macromolecular Crystallography" to be held May 6 as part of User Week 2008. See agenda.

04/01/2008

With the success users have had using the MD2 Microdiffractometer on 24-ID-E, NE-CAT is acquiring a second MD2 for 24-ID-C, delivery October 2008

2/27/2008

NE-CAT hosting the workshop “WK04, Software for Challenging Cases in Macromolecular Crystallography” to be held May 6, 2008 at APS User Week. See the APS User Meeting Website

1/22/2008

Modified ALS sample placement robotic system installed on 24-ID-C beamline.

11/16/2007

Resource Advisory Committee Meeting Held

NE-CAT Director Steven Ealick Provides Introductory Overview (see additional pic )

10/01/2007

24-ID-E equipped with a MD-2 Microdiffractometer has been declared operational and accepting General User proposals for the 2008-1 run cycle. (See pic)

09/04/2007

The move of the 8-BM Bending Magnet Beamline to 24-BM is in progress. Shown is the installation of the detector support frame.

6/08/2007

16x16x300 micron crystal irradiated at 5 different positions using a 20 micron beam with the MD2 microdiffractometer to obtain a complete data set with a radiation-damage sensitive crystal. (See pic)

4/13/2007

First Data Frames Obtained Using the MD2 Microdiffractometer (see additional pictures)

03/21/2007

MD2 Microdiffractometer Installed on 24-ID-E beamline

02/16/2007

First Data Taken on Phase 2, 24-ID-E Beamline

12/15/2006

MD2 Microdiffractometer being bench tested (shown with covers removed). See December Status update for more details.

11/06/2006

Phase 2 User Control Area Instrumented (rose color panel area). Phase 1 control area in foreground. User common area in background.

10/19/2006

Phase 2 installation nearing completion with installation of ADSC Q315 Detector.

10/01/2006

NECAT ceases 8-BM user operations in preparation for moving the 8-BM Beamline to 24-BM. See September 2006 Report.

8/08/2006

Phase 2 End Station Instrumentation Being Installed. See Status Report August 2006

July 12, 2006

APS verifies that the Phase 2 end station enclosure meets the radiation standards and grants approval for NE-CAT to begin building out the end station.

5/30/2006

Obtained “first light” (monoenergetic X-rays) from Phase 2 Monochromator. See Status Report May 2006

5/22/2006

Phase 2 Horizontal Focusing Mirror and Photon Shutter Installed

5/22/2006

Phase 2 Vertical Focusing Mirror in Place.