University of Wisconsin-Madison | Bruker AXS


The 21st Bruker-Nonius Crystallographic Users Group Meeting
September 23-25, 2013, Madison, WI, USA
Page updated on October 4, 2013


What. The 21st Bruker Crystallographic Users Group Meeting. The primary topics of this meeting are the developments in the field of small and macromolecular crystallography and the evolution of Bruker-Nonius software and hardware in the field of single-crystal X-ray diffraction. Users of any type of Bruker area detector systems are welcome to attend. A significant portion of the meeting will be allocated to data processing and handling of difficult and twinned structures.

Where.  The meeting will be held at the BioPharmaceutical Technology Center (BTC) near Madison, Wisconsin, on September 23-25, 2013. Opening reception will take place at Tripp Commons, a beautiful location with a lake view on UW Madison campus.

Questions? The coordinators for the meeting are Ilia Guzei (University of Wisconsin-Madison) and Susan Byram (Bruker). Feel free to e-mail them with questions.

The location is Madison, WI. The Meeting program is available as a PDF.

September 23, Monday. The lectures will be held at the BioPharmaceutical Technology Center (BTC) in the morning, a free lunch will be provided at Bruker, and the workshops will be held after lunch at Bruker. The BTC is a three-minute walk away from Bruker. See the Location tab to learn where to go.

September 23, Monday night, 6:30 PM - 9:00 PM. A reception will be held at Tripp Commons, Memorial Union on UW-Madison campus. Transportation will be provided.

September 24, Tuesday. The lectures will be held at the BioPharmaceutical Technology Center (BTC) in the morning, a free lunch will be provided at Bruker, and the workshops will be held after lunch at Bruker and BTC.

September 24, Tuesday night. Ilia Guzei will drive up to 14 people in a Badger Bus to a good Italian restaurant Eno Vino for dinner at 6:30 PM. Dutch treat. Please contact Ilia Guzei to sign up.

September 25, Wednesday. The lectures will be held at the BioPharmaceutical Technology Center (BTC) in the morning, a free lunch will be provided at Bruker. There will be no workshops.

The meeting will end at 2:00 PM on September 25, Wednesday.

The meeting will feature oral presentations and workshops. If you wish to present a poster please let Ilia Guzei know. There will be poster boards, but I need to know how many to plan for. The posters usually generate productive discussions.

The Meeting program is also available as a PDF.

The 21st Bruker-Nonius Crystallographic Users Group Meeting
Monday, September 23, 2013
Morning sessions are at the BTC, next door to Bruker AXS
8:00 - 8:30 Registration at BTC Registration receipts pickup.
8:30 - 8:40  Ilia Guzei Preliminary remarks
8:40 - 9:10 AM Sue Byram What's new at Bruker
9:10 - 9:40 AM Roger Durst The Pursuit of the Elusive Ideal X-ray Detector
9:40 - 10:10 AM George Sheldrick Intrinsic phasing (XT)
10:10 - 10:40 AM Coffee break
10:40 - 11:10 AM Ilia Guzei Urban myth: orthorhombic centered cells
11:10 - 11:40 AM Yoana N. Dimitrova Processing overlapping multiple lattices crystal data
11:40 - 12:10 PM John Desper Making sense of rotation photos
12:10 - 2:00 PM Lunch at Bruker Food and facility tours
2:00 - 5: 15 PM Workshops
6:30 - 9:00 PM A reception at Tripp Commons, Memorial Union on UW-Madison campus. 
Tuesday, September 24, 2013
Morning sessions are at the BTC, next door to Bruker AXS
8:00 - 8:30 AM Registration at the BTC  
8:30 - 9:00 Michael Ruf Shutterless data acquisition with the PHOTON 100
9:00 - 9:30 AM Larry Falvello Dehydration, Proton Transport and Chemical Reactions in Small-Molecule Crystals
9:30 - 10:00 AM Nick Gerasimchuk Structural peculiarities of cyanoximes, their anions and several silver(I) complexes: co-crystallization of two diastereomers
10:00 - 10:30 AM Break  
10:30 - 11:00 AM Victor Young Anomalous X-Ray Diffraction and Complete Structural Refinement of Heterobimetallic Complexes of First-Row Transition Metals
11:00 - 11:30 AM Joseph Reibenspies Make this publishable: A tale of restraints
11:30 - 12:00 PM Katrina Forest Crystallography in the Grey Area Between Small Molecules and Proteins
12:00 - 2:00 PM Lunch at Bruker Food and facility tours
2:00 - 5: 15 PM Workshops
6:30 - 9:00 PM Informal dinner for 20 at Eno Vino
Wednesday, September 25, 2013
Morning sessions are at the BTC, next door to Bruker AXS
8:30 - 9:00 AM Jameson Bothe SAXS to the Rescue: Structural Insight into Rare Protein Cold Denaturation
9:00 - 9:30 AM Matt Benning Revolution Without Rotation Experiences with a Liquid Metal X-Ray Source
9:30 - 10:00 AM Hazel Holden The Structure of a Sugar N-Formyltransferase from Campylobacter jejuni
10:00 - 10:30 AM Break
10:30 - 11:00 AM George Sheldrick Macromolecular phasing with CuKa and GaKa radiation
11:00 - 11:30 AM  Philip Martin So You've Milked Your X-Ray Structure to Death - What Now? Getting the Mono-Zn Dihydroorotase Mechanism Using ONIOM(QM:MM)
11:30 - 12:00 PM Amber Schuh Coordinating membrane transport using SAXS
12:00 - 2:00 PM Lunch at Bruker
Meeting ends    

Transportation. 
The Quality Inn shuttle bus will take people from the Quality Inn to Bruker at 8:00 am on Mon, Tue, and Wed, and will bring them from Bruker to Quality Inn at 5:30 pm on Mon and Tues and at 2:00 pm on Wed.  The Badger Bus will also bring people from Quality Inn to Bruker (7:50 am on Monday and at 8:00 am on Tue and Wed) and will drop people off at Quality Inn as needed – talk to Ilia or your fellow participants to arrange for a ride. 

Reception dinner on Monday:  the 14 passenger Badger Bus will depart Quality Inn at 6:00 pm and there will be other personal cars to take you to Memorial Union and back to Quality Inn after the dinner.

 

 

Workshops (6):
Matt Benning (Bruker). "Data reduction with Proteum."
Jim Britten (McMaster University). "MAX3D - Visualization of Diffraction Data in 3-dimensional Reciprocal Space".
Joseph Reibenspies and Nattamai Bhuvanesh (Texas A & M University). "Mounting powders for data collection and evaluation".
George Sheldrick (University of Goettingen). "SADABS, CELL_NOW, and TWINABS Demo".
George Sheldrick (University of Goettingen). "Recent changes to XL".
Vic Young (University of Minnesota). "A worked example of modulated thiourea at 170 K from the diffractometer to a superspace refinement in JANA2006".

Workshop Details:

The 21st Bruker-Nonius Crystallographic Users Group Meeting
Workshop schedule
Monday, September 23, 2013
  Matt Benning Jim Britten Joe & Bhuv SADABS SHELXL Vic Young
Location Training rm Training rm Kegonsa+lab   Mendota Mendota
2:00 - 3:30 PM Baker   Bacon   Britten  
  Bhattacharyya   Bacsa   Choi  
  Dimitrova   Dolinar   Clark  
  Grossie   Haas   Corcos  
  Mortenson   Jarvis   Dass  
  Satyshur   Pakula   Falvello  
  Su   Valdez   Forest  
      Yap   Guzei  
          Kreitler  
          Mague  
          Miles  
          Ruiz  
          Wangkanont  
          Young  
          Zeller  
 
3:45 - 5:15 PM   Bacon Clark     Bacsa
    Grossie Dass     Bhattacharyya
    Haas Falvello     Choi
    Kreitler Gerasimchuk     Corcos
    Mortenson Nazarenko     Dimitrova
    Valdez Ruiz     Dolinar
    Wangkanont Su     Guzei
            Miles
            Pakula
            Yap
            Zeller
 
Tuesday, September 24, 2013
  Matt Benning Jim Britten Joe & Bhuv SADABS SHELXL Vic Young
Location Waubesa+lab Training rm   BTC-221 BTC-221 Mendota
2:00 - 3:30 PM Forest Bacsa     Bacon Clark
  Kreitler Choi     Baker Dass
  Pakula Guzei     Bhattacharyya Desper
  Wangkanont Miles     Bhuv Falvello
    Reibenspies     Dimitrova Mague
    Ruiz     Dolinar Nazarenko
    Zeller     Gerasimchuk Valdez
          Grossie  
          Haas  
          Mortenson  
          Reibenspies  
          Su  
          Yap  
 
3:45 - 5:15 PM       Everyone    

 

Important!

See the Meeting Program for your workshop assignment.

The workshops take place in the afternoon after lunch. Each workshop runs 1.5 h and is offered two-three times. The workshops will run simultaneously, thus if you are not interested in one you can attend another. The workshops are filled on the first come first serve basis. Each workshop has its own prerequisites (vide infra). On your registration form you should indicate your preferences for the workshops.

Bring your own laptop - important (but not essential) for all workshops.

Matt Benning (Bruker). "Data reduction with Proteum".

Jim Britten (McMaster University). "MAX3D - Visualization of Diffraction Data in 3-dimensional Reciprocal Space"
. Academic participants in the MAX3D workshop will each be entitled to one free license for the software. From Jim: It would be useful if some of the participants had some scans which appear to be a bit more than interesting. I could download them in advance and we could discuss them in the workshop. I may send the participants the program license ahead of time and if they play around with the program before the meeting and send me questions, I can leave some time to show them a few tricks. Maybe some of them can teach me a few tricks, as well.

Joseph Reibenspies and Nattamai Bhuvanesh (Texas A & M University). "Mounting powders for data collection and evaluation". We would have three instructors and the D2 powder instrument. We would separate the attendees into three groups (prep, data collection, evaluation) and ask them to choose the level that they are most comfortable with.  We would then run three concurrent sessions (stations) (one in the prep corner, one on the instrument corner and one with EVA each in different corners of the room).  After ~25 mins of hands on instructions we would then rotate the users to the next station.

George Sheldrick (University of Goettingen). "SADABS, CELL_NOW, and TWINABS Demo".

George Sheldrick (University of Goettingen). "Recent changes to XL".

Vic Young (University of Minnesota). "A worked example of modulated thiourea at 170 K from the diffractometer to a superspace refinement in JANA2006". The goal of this workshop is to demonstrate to Bruker Area Detector Users how to conduct the diffraction experiment on a simple modulated structure. Initial data processing will be handled with APEX-II, RLATT, SAINT, and SHELX in preparation to introduction to JANA2006. It is hoped that this experience will be useful to participants when they encounter modulated structures in the course of their own research. Small quantities of thiourea crystals will be distributed for users to collect when they return to their own laboratory.

Attendees (56):

Bacon  Jeff Boston University
Bacsa John Emory University
Baker Anna University of Wisconsin-Madison
Bauer Cary Bruker AXS
Benning Matt Bruker AXS
Berry  John University of Wisconsin-Madison
Bhattacharyya Basudeb University of Wisconsin-Madison
Bhuvanesh Nattamai Texas A & M University
Bothe Jameson University of Wisconsin-Madison
Britten Jim McMaster University
Byram Sue Bruker AXS
Campana Charles Bruker AXS
Carroll Pat University of Pennsylvania
Choi Moon-Gun Yonsei University
Clark Ron Florida State University 
Corcos Amanda University of Wisconsin-Madison
Cordes Holger Bruker AXS
Dahl Larry University of Wisconsin-Madison
Dass Amal University of Mississippi
Desper John Kansas State University
Dimitrova Yoana Harvard University Medical School
Dolinar Brian University of Wisconsin-Madison
Durst Roger Bruker AXS
Falvello Larry University of Zaragoza
Forest Katrina University of Wisconsin-Madison
Frankel Dan Bruker AXS
Gerasimchuk Nick University of Missouri
Grossie David Wright State University
Guzei Ilia University of Wisconsin-Madison
Haas Terry Tufts University
Holden Hazel University of Wisconsin-Madison
Jarvis Victoria McMaster University
Jenkins Hilary McMaster University
Kreitler Dale University of Wisconsin-Madison
Laitar David Dow Chemical Company
LaPuma Peter Bruker AXS
Mague Joel Tulane University
Martin Philip Wayne State University
Miles Kelsey University of Wisconsin-Madison
Mortenson David University of Wisconsin-Madison
Nazarenko Alexander SUNY Buffalo State
Noll Bruce Bruker AXS
Pakula Ryan University of Wisconsin-Madison
Rayment Ivan University of Wisconsin-Madison
Reibenspies Joseph Texas A & M University
Ruf Michael Bruker AXS
Ruiz Anayeli CINVESTAV
Satyshur Kenneth  University of Wisconsin-Madison
Schuh Amber University of Wisconsin-Madison
Sheldrick George University of Goettingen
Su Yang University of Wisconsin-Madison
Valdez Nicole University of Idaho
Wangkanont Kittikhun University of Wisconsin-Madison
Yap Glenn University of Delaware
Young Vic University of Minnesota
Zeller Matthias Youngstown State University


The registration includes the scientific program (lectures and workshops) and lunches on September 23-25.

Regular participants (no reception dinner): $90.
Regular participants (reception dinner included): $120.
Student registration (no reception dinner): $50.
Student registration (reception dinner included): $70.
Student presenting poster (no reception dinner): free.
Student presenting a poster (reception dinner included): $20.

Make checks payable to:
UW-Madison Chemistry Department (attn. Ilia Guzei)

Fill out the registration form and send it along with the payment to

Dr. Ilia Guzei
2124 Chemistry
University of Wisconsin-Madison
1101 University Ave
Madison, WI, 53558
USA

Questions? E-mail Ilia Guzei.

Day 1. Monday, September 23, 2013.

Registration and morning lectures: the BioPharmaceutical Technology Center (BTC), 5445 East Cheryl Parkway, Madison, WI 53711
Lunch at Bruker, 5465 East Chery Parkway, Madison, WI 53711, a 3-minute walk from the BTC.
Afternoon workshops will be held at the BTC and Bruker - check the Workshop schedule.
Reception at Tripp Commons - Memorial Union, UW Madison campus, limited transportation to and from will be proveded.

Day 2. Tuesday, September 24, 2013.

Registration and morning lectures: the BioPharmaceutical Technology Center (BTC), 5445 East Cheryl Parkway, Madison, WI 53711.
Lunch at Bruker, 5465 East Chery Parkway, Madison, WI 53711, a 3-minute walk from the BTC.
Afternoon workshops will be held at the BTC and Bruker - check the Workshop schedule.
Informal dinner at Eno Vino the italian restaurant. Limited transportation to and from will be proveded.

Day 3. Wednesday, September 25, 2013.

Registration and morning lectures: the BioPharmaceutical Technology Center (BTC), 5445 East Cheryl Parkway, Madison, WI 53711.
Lunch at Bruker, 5465 East Chery Parkway, Madison, WI 53711, a 3-minute walk from the BTC.
Afternoon workshops will be held at the BTC and Bruker - check the Workshop schedule.

There are three popular hotels for this meeting. All have been used before and can be recommended.

1. The "official" hotel of the meeting is the Quality Inn and Suites (2969 Cahill Main, Fitchburg, WI 53711, Hotel Front Desk: 608-274-7200). There are 35 rooms reserved at the Bruker rate of $82.00 per night or $92 for a business suite per night. It will be a first come first serve basis for availability. Please make reservations directly with the hotel. Registration deadline is August 22, 2013. Please mention Bruker AXS Users meeting to receive discounted room rates. The hotel is within walking distance to Bruker AXS, but Ilia Guzei will drive a 15-passenger van to pick people up in the morning. Free shuttle from Dane County Airport to hotel and hotel to Bruker (call ahead for reservation). Time from hotel to Bruker: 3 min. Time from hotel to downtown Madison: 10 min. Cancellation policy: by 3:00 PM 24 hours prior to day of arrival.

2. Candlewood Suites (5421 Caddis Bend, Madison, WI. Hotel Front Desk: 608-271-3400) is also a good choice. The hotel features 79 spacious well designed suites, indoor pool, whirlpool, fitness center, business center, free high speed Internet access, underground parking. Each suite features full kitchens including dishes and utensils. Each room also has a large desk and work area, 32" TV w/ DVD.

3. Sheraton Madison Hotel. Also a good choice, but requires your own transportation - it is about 5 miles from Bruker.

Day 1. Monday, 6:30 PM, September 23, 2013. Opening Reception at Tripp Commons inside Memorial Union. The organizers will try to provide transportation with a Badger Bus and personal cars. There are 40 people going to the reception.

Menu for our buffet style dinner:

Salad: Mixed Green Salad with Balsamic Vinaigrette and Buttermilk Ranch
Cheese: Wisconsin Cheese Board with Crackers
Entree #1: Grilled Center-Cut Sirloin Steak with Cajun Mushrooms
Entree #2: Stuffed Shells Florentine (vegetarian)
Compliment #1: Garlic Roasted Baby Red Potatoes
Compliments #2: White and Wild Rice Blend
Compliments #3: Whole Green Beans with Fresh Red Pepper
Desert: Chocolate Cake Brownies and Pumpkin Bars. (Homemade and delicious).

Drinks: Gold Bar Service, red and white wines and an assortment of bottled beers including the Spotted Cow and Fat Tire.

If you may be allergic to anything of the above or have special dietary restrictions let Ilia know.

Day 2. Tuesday, September 24, 2013. Dinner at Eno Vino.   A Badger Bus and personal cars will take volunteers to a good Italian restaurant Eno Vino for dinner at 6:30 PM. Dutch treat. Transportation is available for 20. E-mail Ilia to sign up, but you can sign up on-site as well.

Participants (10):

Britten Jim
Carroll Pat
Forest Katrina
Guzei Ilia
Haas Terry
Jarvis Victoria
Jenkins Hilary
Mague Joel
Wangkanont Kittikhun
Young Vic

The Bruker Crystallographic Users Group has its own list server maintained at the University of Wisconsin-Madison. This list was established to facilitate discussion about the Bruker X-ray systems. Discussions focus on the hardware components of the detectors, software, and crystallography related issues. This is a private, unmoderated list. As of July 5, 2011, there are 537 list members from across the globe.

If you are a user of Bruker X-ray equipment we encourage you to contact Susan Byram or Ilia Guzei for subscription.

The coordinators for the meeting are Ilia Guzei (University of Wisconsin-Madison) and Susan Byram (Bruker).

Selected presentations and workshop materials from the 21th Bruker users meeting in Madison in 2013 are availble as an encrypted zip file. Contact Ilia Guzei for password.