Collaborative Computational Project No. 4
Software for Macromolecular X-Ray Crystallography
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CCP4 school: From data collection to structure refinement and beyond

Invited Speakers

List of invited speakers:

P. Adams   Phenix  Lawrence Berkeley Laboratory, California, USA
D. Borek   HKL2000/HKL3000  Southwestern Medical Center, Dallas, USA
C. Carolan   ARP/wARP  European Molecular Biology Laboratory, Hamburg, Germany
Z. Dauter   Data collection strategies, Twinning  Argonne National Laboratory, Chicago, USA
T. Gruene   Shelx  Georg-August-Universitat, Gottingen, Germany
J. Headd   Phenix  Lawrence Berkeley Laboratory, California, USA
R. Joosten   PDB_REDO  Netherlands Cancer Institute, Amsterdam, The Netherlands
R. Keegan   MrBUMP, CCP4 Group  STFC Rutherford Appleton Laboratory, UK
E. Krissinel   PISA, CCP4 Group  STFC Rutherford Appleton Laboratory, UK
A. Lebedev   Molrep, JLigand  York Structural Biology Laboratory, York University, UK
A. Leslie   Mosflm, iMosflm  MRC-LMB, Cambridge, UK
B. Lohkamp   Coot  YSBL, York University, UK & Karolinska Institute, Sweden
E. Merritt   TLS Refinement  University of Washington, USA
G. Murshudov   Refmac, BALBES  York Structural Biology Laboratory, York University, UK
R. Pannu   Crank, BP3  Leiden Institute of Chemistry, The Netherlands
T. Terwilliger   Phenix  Los Alamos National Laboratory, USA
T. Wiegels   ARP/wARP  European Molecular Biology Laboratory, Hamburg, Germany

Local Speakers

         
Mike HilgartGM/CA-CAT, Advanced Photon Source, Argonne National Laboratory, Argonne, USA
Mike BeckerGM/CA-CAT, Advanced Photon Source, Argonne National Laboratory, Argonne, USA

Program

Basic Daily Schedule

Morning Breakfast
Lectures on theoretical background of software package(s)
Afternoon Lunch
Tutorials on software package(s) discussed in the morning
Evening Dinner
Problem solving sessions

Exceptions:

Detailed Program

Below is the detailed program for the school. Please check back for updates. There may be minor updates to the program before the school takes place but there will be no major departures from this plan.

A printable version (pdf format) of the program is available from here.

June 7 (Day 1) - Afternoon arrival at Argonne. Late afternoon and
evening: Beamline orientation and data collection strategies

Registration throughout the day, Sheila Trznadel

1:00 Lunch with welcome (B. Fischetti) and introduction (N. Sanishvili). Bld. 401, room
A1100
2:00 All about data (Data collection theory) Z. Dauter. Bld. 401, room A1100
3:00 Overview of Blu-Ice M. Hilgart. Bld. 401, room A1100
4:00 Coffee. Bld. 401, room A1100
4:30 Sector orientation (M. Becker) and beamline tour (B. Fischetti and/or D. Yoder).
Sector 23
5:30 -7:00 Hands-on training on beamline controls and data collection software.
V. Nagarajan, C. Ogata, N. Sanishvili. Beamline 23ID-B
7:00 Dinner combined with data collection planning for next day. Short discussion of
each project. N. Sanishvili with all students Conference room in building 436
8:00 Q/A session. Finish hands-on training, prepare samples for next day

June 8 (Day 2) - Data collection and processing
Beamlines 23ID-B and 23ID-D
Note: On June 8 all meals will be served in building 436 conference room

8:30 Breakfast with overview of detailed schedule and logistics of data collection
9:30 Data collection and real-time processing - GM/CA staff, D. Borek, A. Leslie
12:00 Working lunch with continued data collection and processing (Q/A session). All
participants
1:00 Data collection and real-time processing - GM/CA staff, D. Borek, A. Leslie
4:30 Coffee
5:00 Data collection and real-time processing - GM/CA staff, D. Borek, A. Leslie
6:00 Dinner
7:30 Data collection and real-time processing - GM/CA staff, D. Borek, A. Leslie

June 9 (Day 3) - Remote Data collection and Data Processing
APS Building 402, Rooms E1100 and E1200
Note: All meals on and after June 9 will be served in the Gallery downstairs from rooms
E1100 and E1200

Registration throughout the day, Sheila Trznadel

8:30 Breakfast APS Gallery
9:30 Data collection and real-time processing - GM/CA staff, D. Borek, A. Leslie
12:00 Working lunch with continued data collection and processing (Q/A session). All
participants
1:00 Data collection and real-time processing - GM/CA staff, D. Borek, A. Leslie
4:00 Coffee
4:30 Data collection and real-time processing - GM/CA staff, D. Borek, A. Leslie
6:30 Dinner
7:30 Data collection and real-time processing - GM/CA staff, D. Borek, A. Leslie

June 10 (Day 4) - Data Processing
APS Building 402, Rooms E1100 and E1200

8:30 Breakfast APS Gallery
9:00 Data processing lectures, MOSFLM and Scala - A. Leslie
10:00 Data processing lectures HKL - D. Borek
11:00 Data processing lectures XDS - T. Gruene
12:00 Twinning - Z. Dauter
1:00 Lunch APS Gallery
1:45 Data processing tutorials - All participants
3:30 Coffee APS Gallery
3:50 Tutorials and problem solving in data integration and reduction - All participants
6:30 Dinner APS Gallery
7:30-10:00 Tutorials and problem solving: Data integration and reduction - All
participants. Overview of the problems encountered.

June 11 (Day 5) - Experimental Phasing and Model Building
APS Building 402, Rooms E1100 and E1200

8:30 Breakfast APS Gallery
9:00 ShelxC/D/E - T. Gruene
9:45 Crank/BP3 - R. Pannu
10:30 Pirate/Buccaneer - R. Pannu
11:15 Twinning and other pathologies - A. Lebedev
12:00 Coot: An Introduction - B. Lohkamp
12:45 Lunch APS Gallery
1:30 Tutorial: All tutorials and problem solving - All participants
3:30 Coffee APS Gallery
3:50 Tutorials and problem solving continued - All participants
6:30 Dinner APS Gallery
7:30-10:00 Hands-on problem solving

June 12 (Day 6) - Molecular Replacement and Autobuilding
APS Building 402, Rooms E1100 and E1200

8:30 Breakfast APS Gallery
9:00 Molecular Replacement - A. Lebedev
9:45 MrBUMP - R. Keegan
10:30 BALBES - G. Murshudov
11:15 Classic Model Building in ARP/wARP - T. Wiegels
12:00 Lunch APS Gallery
Afternoon and evening free time

June 13 (Day 7) - Refinement and Autobuilding
APS Building 402, Rooms E1100 and E1200

8:30 Breakfast
9:00 Automation in Phenix - T. Terwiliger
9:45 Refmac - G. Murshudov
10:30 Phenix refinement - P. Adams
11:15 TLS and all that - E. Merritt
12:00 Automatic Building of Ligands and Nucleotides in ARP/wARP - C. Caloran
12:45 Lunch APS Gallery
1:30 Ligands and ligand dictionary - G. Murshudov
2:00 Tutorial: All tutorials and problem solving
3:30 Coffee APS Gallery
3:50 Tutorials and Problem solving continued
6:30 Dinner APS Gallery
7:30-10:00 Hands-on Problem solving

June 14 (Day 8) - Refinement and problem solving
APS Building 402, Rooms E1100 and E1200

8:30 Breakfast APS Gallery
9:00 Coot ligand building - B. Lohkamp
9:45 Validation in phenix - J. Headd
10:30 PDB-redo: lessons from pdb - R. Joosten
11:15 PISA and assemblies - E. Krissinel
12:00 Lunch APS Gallery
1:00 Tutorial: All tutorials and problem solving - All participants
3:30 Coffee APS Gallery
3:50 Overview of problems covered.
6:30 Dinner APS Gallery
7:30 Problems overview continued. Feedback and departure

June 15 (Day 9) - Departure

9:00 Departure