2012 ACA Annual Meeting — Tentative Program (as of April 9, 2012)

Saturday, July 28






Refmac/Coot Workshop


Paul Emsley, Garib Murshudov


OLEX2 Workshop


Ilia Guzei


Modeling Refinement of Nanoparticle
Structures from Diffraction Data


Thomas Proffen, Katharine Page, Reinhard Neder



Crystallography - World of Wonders

(K-12 teachers workshop)


Cora Lind,
Claudia Rawn






Innovations in Undergraduate
Education--Eric Mazur

before opening reception

David Rose,
Bruce Foxman


Meeting Orientation for Students &
First-time Attendees


Faye Bowles


Opening Reception




Sunday, July 29






Buerger Award to John Spence





Transactions: Transformations and
Structural Oddities in Molecular
Crystals: In Honor of Bruce M. Foxman

Small Mol, Powder,
Neutron, Materials,
GIG, Service

Kraig Wheeler, Magali Hickey, Graciela Diaz de Delgado


Protein Structure Initiative: More Tools

for the Home Lab



Ward Smith


Functional Nanomaterials



Kevin Yager, Tad Koga


Emerging Sources: Theory and Practice

Synch, SAS

Marius Schmidt,

Yun-Xing Wang


Magnetic Materials

Materials, Neutron,

Ashfia Huq







12:00pm - 12:30pm

Canadian Division

General Interest

Synchrotron Radiation


01:00pm - 01:30pm


Small Angle Scattering





Transactions: Transformations and
Structural Oddities in Molecular
Crystals: In Honor of Bruce M. Foxman

Small Mol, Powder,
Neutron, Materials,
GIG, Service

Kraig Wheeler, Magali Hickey, Graciela Diaz de Delgado


General Interest I


Allen Oliver



Fibril-Forming Pathological Peptides:
Prions, Amyloids, and "Friends"

Fiber, SAS,
Biomac, Synch,

Olga Antipova,

Joseph Orgel


Structural Approaches to Enzyme


Karen Allen


Emerging Sources: Theory and Practice

SAS, Synch

Byeongdu Lee,
Lin Yang, Volker Urban






Poster Session I







Monday, July 30






Warren Award to Paul Fenter





Emerging Sources: Theory and Practice

Synch, SAS

Keith Moffat


Macromolecular Science with
Scattering Methods


Xiaobing Zuo, Angela Criswell


Materials For a Sustainable Future I

Materials, Neutron,
Powder, SAS

Greg Halder, Andrey Yakovenko, Venkatesh Pingali


Past Reflections and Future Directions:
 100 Years of Diffraction and the 25th
Anniversary of the Service
Crystallography Scientific Interest

Small mol

Louise Dawe
Curt Haltiwanger


Exciting Structures


Eric Armstrong

Graeme Conn







12:00pm - 12:30pm

Fiber Diffraction

Service & Small Molecules - Joint



01:00pm - 01:30pm

Neutron/Materials/Powder - Joint

Young Scientists




Protein and Small Molecule
Crystallography at Undergraduate
Institutions: Research, Pedagogy and
 Professional Development.

GIG, Small Mol,

Kraig Wheeler,
Roger Rowlett


Radiation Damage


Stephan Ginell,

Ana Gonzalez


Structural Enzymology—Biology


Zac Wood,
Cynthia Stauffacher


Materials for a Sustainable Future II

Materials, Neutron,

Powder, SAS

Greg Halder, Andrey Yakovenko,
Venkatesh Pingali


Flesh and Blood: Intact and In Situ
 Connective Tissue Diffraction Studies
of Animals, Plants and Insect Bodies

Fiber, SAS,
Synch, Neutron,
Service, Can. Div.

Joseph Orgel,
Olga Antipova






Poster Session II



Tuesday, July 31






Margaret C. Etter Early Career Award

to Emmanuel Skordalakes




Etter Early Career Award Symposium


Eric Montemayor,
Yulia Sevryugina


Complementary Methods

Synch, Can Div,

Michel Fodje


Important Science From Small
 Molecule Structures

Small Mol

Larry Falvello,
Alberto Albinati


Precipitates and Voids in Advanced


Ken Littrell


Local Structure/Partially Ordered

Materials, Neutron, Powder

Thomas Proffen,

Katherine Page






Extended Wavelength X-ray  


Biomac, Synch

B.C. Wang, Bob Fischetti


In Operando/In Situ/Parametric Studies

Neutron, Powder

Antonio Dos Santos


Cool Structures


Small Mol

Xiaoping Wang, Jeanette Krause


Complementary Techniques in
Structural Biology


Eddie Snell,

Arwen Pearson


From Constructs to Crystals


Eric Ortlund,

George Lountos






Poster Session III




Association Business Meeting for




Would you Publish This?


Carla Slebodnick

Wednesday, August 1






Supper Award to Ron Hamlin





Advanced Hardware and Applications



John Rose


Transactions: Transformations and
Structural Oddities in Molecular
Crystals: In Honor of Bruce M. Foxman

Small Mol, Powder,
Neutron, Materials,
GIG, Service

Kraig Wheeler, Magali Hickey,

Graciela Diaz de Delgado


Public Domain Software


Xiaoping Wang,
Nigam Rath


Functional and Emerging Materials and

Materials, Neutron,

Jim Kaduk,
Craig Bridges


Membrane Proteins from Start to


Vadim Cherezov






Crystallographic Information in
Pharmaceutical Research and

Small Mol

Magali Hickey,
Matt Peterson


Structure-Guided Drug Discovery


Stephen Burley,
Paul Swepston



General Interest II


Jeanette Krause


Data Collection with the Pros


Ed Collins,
Andrew Torelli


Phase Transitions in Inorganic Systems

Materials, Neutron,

Branton Campbell






The History of Structural Biology —
Donald Caspar

(prior to banquet)

George Phillips





 Thursday, August 2


Planning Session for 2013 Meeting in Hawaii

8:00am - 12:00pm




WK.01  Refmac and Coot Workshop

This workshop is for macromolecular crystallographers. We will cover macromolecular refinement and model-building, with a particular emphasis on low resolution refinement and the handling of ligands, demonstrating the latest tool and features in Refmac and Coot.

The participants will have the software pre-installed on their system (academics can download for free), but we can bring a set of CDs/DVDs for those (hopefully few) who do not).


- Bonds and angles etc.

- How to define them (mmCIF files)

- Links and how to define them (including JLigand)

- How to acquire and review restraints for known ligands

- How to generate restraints for novel ligands

 Refinement at Low Resolution:

- Working with NCS

- Working with Jelly bodies

Model-building Practicalities:

- Downloading scripts

- User-defined key-bindings

- Working with Refmac output

- Ligand representation and interactions

Model-building at low resolution:

- Rotamer optimisation

- Ramachandran Refinement

- Finding and fixing bumps (Molprobity tools)



Coot Basics:

So that the students are able to load molecules and MTZ data file to see the maps

Refmac Refinement:

Lecture (jelly-body, twinning, sharpening etc)

Hands on: a standard example, use with CCP4i

Restraints lecture:

What are restraints and how do we change them?

Link restraints

Hands on: generation of restraints from SMILES, generation of restraints from 2D description, generation of link restraints



More advanced Coot usage:

Lecture (low resolution tools)

Hands-on: Keybindings, scripting

Placing ligands

Finding and fixing bumps (Molprobity tools)


Hands-on: More challenging cases: jelly body refinement, twinning, sharpening


Hands on: JLigand, Coot and Refmac together

Time for user-brought problems


Presenters: Roberto Steiner (King's College, London), Ronan Keegan (CCP4), Garib Murshudov, Paul Emsley

Organizers:  Garib Murshudov, [email protected]

Paul Emsley, http://www.bioch.ox.ac.uk/aspsite/research/brochure/emsley/contact.gif


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 WK.02  Structure Refinement and Disorder Modeling with OLEX2

OLEX2 is an actively developed graphics program for structural solution and refinement. The workshop aims to introduce a number of advanced structure refinement features available in OLEX2 to a wide audience. The workshop will introduce a typical OLEX2 workflow followed by several in-depth examples of how non-routine structures may be refined. Particular attention will be paid to refinement of disordered structures and what advantages OLEX2 offers in handling them. The participants will be immediately given an opportunity to test these procedures and apply their new skills on provided problem structures. Three OLEX2 experts will be present. The participants will be shown how OLEX2 takes advantage of underutilized but extremely useful features of SHELX and an alternative to the popular SQUEEZE routine of PLATON. A special presentation on the molecular graphics features of OLEX2 is also planned. The benefit to the crystallographic community is an improved ability to model many types of disordered structures in a facile fashion.


Tentative schedule:

8:30 - 8:45 - Ilia Guzei - Introduction / outline

8:45 - 9:15 - Horst Puschmann - Workflow in OLEX2

9:15 - 9:30 - File Editing/Refinement options

9:30 - 10:00 - An example of refining the atomic occupancy factors

10:00 - 10:30 - Coffee break

10:30 - 11:00 - A detailed example of a structure with positional disorder

11:00 - 11:30 - A detailed example of a structure with disorder and tricky H atoms assignment

11:30 - 12:00 - A detailed example of changing space group (P1 to P-1)

12:00 - 13:00 -  Lunch (provided)

13:00 - 14:00 - Oleg Dolomanov Use of idealized molecular geometries for modeling misbehaved entities (FRAG/FEND)

14:00 - 14:30 - Use of solvent masks to account for diffusely diffracting species

14:30 - 15:30 - Oleg Dolomanov Molecular graphics with OLEX2 and PovRay (from a single molecule to packing diagrams)

15:30 - 16:00 - Coffee break

16:00 - 16:45 - Horst Puschmann Preparation of a publication-ready CIF files and accompanying materials.

16:45 - 18:00 - Discussion of the users' examples, Q and A

18:00 - 18:30 - Group discussion of results / progress / survey



Oleg Dolomanov, OlexSys Limited, [email protected]

Horst Puschmann, OlexSys Limited, [email protected]

Ilia Guzei, University of Wisconsin-Madison, [email protected]


Participants will be asked to install the necessary software on their personal laptops prior to the workshop. This software includes the primary package OLEX2 and users' personal copies of SHELXS or SHELXL. Recommended other programs: GhostView/Script, PovRay. Participants will be asked to follow the demonstrated examples on their laptops. The presentation notes and data will be distributed to the participants ahead of time on the number of participants, the number of instructors for each program, and how many participants bring their own data. Canned data for each program will be available. 



Ilia Guzei, University of Wisconsin-Madison, [email protected]


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 WK.03  Modeling and Refinement of Nanoparticle Structures from Diffraction Data


Nanomaterials are becoming of increasing importance as complex, functional materials and without a doubt, this trend will continue. Whereas we have a well-developed set of tools to structurally characterize crystalline materials from single crystal and powder diffraction data, tools to extract the same amount of structural information from nanomaterials are just emerging. Along with new tools comes the challenge of making them available to the wider community and more importantly providing the training needed to enable young crystallographers to enter this field.

Filling this need is the aim of this workshop proposal centered around the modeling and refinement programs PDFgui and DISCUS. What is unique and new in this workshop is the focus on nanoparticles (particles with a diameter less than 100 nanometers) based on total scattering x-ray and/or neutron data. This is the first hands-on workshop that will cover approaches based on a bulk-like model (PDFgui) as well as the simulation of discreet particles (DISCUS). Past workshops at other venues co-organized by the PIs have covered individual parts separately and in discussions with colleagues and participants, the need for a focused workshop highlighting both modeling approaches became apparent.

This workshop is intended as a hands-on tutorial. Lectures by the organizers will give an outline of the scientific problems and challenges related to structural modeling of nanoparticles. The two modeling approaches and software packages will be briefly introduced. The main part of the day will be filled with hands-on tutorials using the two packages:

PDFgui (www.diffpy.org) is freely available and runs on Windows, MAC and Unix based platforms. The program enables refinement of a structural model to the experimental atomic pair distribution function (PDF). The program is usually used to model disordered bulk materials. However, the use of an envelope function for finite particles allows refining PDFs from spherical nanomaterials. A recent example of this technique applied to BaTiO3 nanoparticles can be found in "Probing Local Dipoles and Ligand Structure in BaTiO3 Nanoparticles" by Page et al., Chemistry of Materials 22, 4386 (2010) - DOI: 10.1021/cm100440p.


DISCUS (discus.sourceforge.net) employs an alternate strategy and allows one to create the actual finite particle and refine appropriate model parameters using an evolutionary algorithm. This is the approach of choice in cases where a bulk type model fails, e.g. interactions with organic capping molecules, core-shell architectures, or anisotropic shapes. Details were published recently in "Building and refining complete nanoparticle structures with total scattering data" by Page et al., J. Appl. Cryst., 44, 327 (2011) - DOI: 10.1107/S0021889811001968

We plan to use the same system for both hands-on modeling exercises and highlight the unique features and limitations of each approach. As mentioned earlier, this is the first workshop providing this type of comprehensive hands-on opportunity. Participants will be required to install both programs on their own laptops before coming to the workshop.

A related session on total scattering organized by the PI is part of the ACA 2012 program and is anticipated to showcase recent scientific results related to the workshop. To encourage early career participants in the workshop, we also plan to offer follow up 'office hours' during the conference to discuss the research projects of the participants. Details will be discussed with the conference organizers once this workshop proposal has been accepted.


Tentative Schedule

08:00-09:00 - Welcome and introduction to nanoparticle analysis . T. Proffen

09:00-10:00 - Modeling of the spherical nanoparticle PDF and introduction to PDFgui and the hands-on example. K. Page

10:00-10:30  Coffee Break

10:30-12:00 - PDFgui hands-on example. T. Proffen / K. Page

12:00-13:00  Lunch (on your own)

13:00-14:00 - Creating /refinement of discreet nanoparticle models and introduction to DISCUS and the hands-on example. T. Proffen

14:00-15:00 - DISCUS hands-on (Part I). T. Proffen / K. Page

15:00-15:30  Coffee Break

15:30-17:00 - DISCUS hands-on (Part II). T. Proffen / K. Page



Thomas Proffen, Oak Ridge National Laboratory, [email protected]nl.gov

Katharine Page , Los Alamos National Laboratory, [email protected]

Reinhard Neder, University of Erlangen, [email protected]


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 WK.04 Crystallography - World of Wonders

8:30-9:15   Demonstration: Smart-X2S (Bruce Noll, Bruker)

9:15-10:15   Materials Discovery Camp Part I (Claudia Rawn, ORNL, UT Knoxville - Making Structures with Lego, Ping-Pong Balls and Yarn

10:15-10:30   Coffee Break

10:30-11:30  Materials Discovery Camp Part II (Claudia Rawn, ORNL, UT Knoxville) - Making Structures with Lego, Ping-Pong Balls and Yarn

11:30-12:15   Diffraction Basics (Cora Lind, U. Toledo)

12:15-1:00   Lunch

1:00-1:15   Structure solution of aspirin (Bruce Noll, Bruker)

1:15-1:45    Remotely enabled instruments - a new paradigm for teaching crystallographic science (Katherine Kantardjieff, CSU San Marcos)

1:45-2:45   Understanding Everyday Materials using X-ray Powder Diffraction - Jim Kaduk

2:45-3:00    Coffee Break

3:00-4:00   Using the Cambridge Structure Database (Aubrey Prout, CCDC)

4:00-4:45   Getting the Most Out of the Protein Data Bank - (David Goodsell, Scripps Research Institute)

4:45-5:30   Biomolecule structures for the classroom



Cora Lind, Univ. of Toledo, [email protected]


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  SP.01 Innovations in Undergraduate Education - Eric Mazur

Confessions of a converted lecturer   I thought I was a good teacher until I discovered my students were just memorizing information rather than learning to understand the material. Who was to blame? The students? The material? I will explain how I came to the agonizing conclusion that the culprit was neither of these. It was my teaching that caused students to fail! I will show how I have adjusted my approach to teaching and how it has improved my students' performance significantly


Eric Mazur is the Balkanski Professor of Physics and Applied Physics at Harvard University and Area Dean of Applied Physics. An internationally recognized scientist and researcher, he leads a vigorous research program in optical physics and supervises one of the the largest research groups in the Physics Department at Harvard University.  In 2008 Mazur received the Esther Hoffman Beller award from the Optical Society of America and the Millikan Medal from the American Association of Physics Teachers. In 2010 he was elected Director at Large for the Optical Society of America. Dr. Mazur is a Member of the Royal Academy of Sciences of the Netherlands.


In addition to his work in optical physics, Dr. Mazur is interested in education, science policy, outreach, and the public perception of science. He believes that better science education for all -- not just science majors -- is vital for continued scientific progress. To this end, Dr. Mazur devotes part of his research group's effort to education research and finding verifiable ways to improve science education. In 1990 he began developing Peer Instruction a method for teaching large lecture classes interactively. Dr. Mazur's teaching method has developed a large following, both nationally and internationally, and has been adopted across many science disciplines.


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AW.01  ACA Buerger Award to John Spence

The M.J. Buerger award was created in 1983, in honor of Martin J. Buerger, Institute Professor Emeritus of M.I.T. and Univ. Professor Emeritus of the Univ. of Connecticut, a mineralogist who made major contributions to many areas of crystallography. The award was created to recognize mature scientists who have made contributions of exceptional distinction in areas of interest to the ACA.


John Spence (Arizona State Univ.) has been selected as the 2012 Buerger recipient for theoretical and experimental contributions to diffraction physics, using both X-ray and electron methods. The award presentation and lecture is scheduled for Sunday, July 29. 


John is a Regents' Professor at Arizona State Univ. at Tempe, where his research group studies condensed matter, biophysics and diffraction physics based on the use of electron and x-ray beams for imaging, spectroscopy and diffraction. State-of-the art equipment is used to do lithography at the angstrom level. The optical and superconducting properties of the resulting patterned arrays of "Nano-rings" are being investigated. The group's quantitative convergent beam (QCBED) research allows for direct imaging of the chemical bonds in solids. Theoretical work continues on the inversion problem of multiple scattering, and experimental research is supported on the use of coherent sub-nanometer electron probes for the study of dislocation core structures and on electron channeling effects on x-ray production (ALCHEMI). His latest research is devoted to biological applications of femtosecond x-ray diffraction at Flash (in Hamburg) and at the Linac Coherent Light Source at Stanford where they use x-ray pulses so brief that they terminate before atoms move (in order to avoid damage), to determine the structure of membrane proteins and viruses which are difficult to crystallize.


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 TR.01  Transactions: Transformations and Structural Oddities in Molecular Crystals: In Honor of Bruce M. Foxman

Recent developments, strategies, and insight to crystal transformations, supramolecular assemblies and synthesis, unusual crystal forms and polymorphism, and function and reactivity of engineered materials.


Invited Speakers:

Rick Adams (Univ. of South Carolina)
Orn Almarsson (Alkermes)
Joel Bernstein (NYU Abu Dhabi)
Roger Bishop (Univ. of New South Wales)
Carol Brock (Univ. of Kentucky)
Phil Coppens (Univ. of Buffalo)
Graciela de Delgado (Univ. de los Andes)
Larry Falvello (Univ. of Zaragoza)
Miguel Garcia-Garibay (UCLA)
Kenneth Harris (Univ. College London)
Magali Hickey (Alkermes)
Mark Hollingsworth (Kansas State Univ.)
Bart Kahr (NYU)
Menahem Kaftory (Israel Inst. of Tech.)
Leslie Leiserowitz (Weizmann Inst.)
Bill Pennington (Clemson Univ.)
Matt Peterson (Amgen)
Arnold Rheingold (UC San Diego)
Mike Ward (NYU)
David Watkin (Oxford Univ.)
Vic Young (Univ. of Minnesota)

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 01.01  Protein Structure Initiative: More Tools for the Home Lab

The NIGMS Protein Structure Initiative continues to develop tools that can enhance the success rate of protein structure determination. This session will present some of these tools of interest for use in the home laboratory including those useful in protein expression, purification, crystallization and structure determination. 


Invited Speakers:

Adam Godzik, Sanford-Burnham Institute
Margaret Gabanyi, Rutgers University
Tom Edwards, Emerald Biostructures 
Catherine Cormier, Arizona State University
John Hunt, Columbia University
Ruslan Sanishvili, Argonne National Laboratory

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 09.01  Functional Nanomaterials

This section focuses on fundamental structure-function studies of soft matter nanomaterials and emphasizes the importance of various scattering techniques for them.


Invited Speakers:

Detlef Smilgies, CHESS/Cornell

Eric Dufresne, Yale


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 13.01  Emerging Sources: Theory and Practice I

Fourth generation hard X-ray sources (XFELs), newest developments to analyze data from single molecules and/or nano-crystals, newest experiments with single molecules and nano-crystals, also including femto-second time-resolved experiments with macroscopic crystals.


Invited Speakers:

Uwe Weierstall, ASU

Pietro Musumeci, UCLA

Peter Schwander, UWM

Phil Anfinrud, NIH

John Tainer, Scripps Institute


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 13.02  Magnetic Materials

Crystallography has played a very important role in understanding magnetism in a wide selection of systems including (but not limited to) multiferroics, geometrically frustrated magnets, molecular magnets, magnetocaloric materials and high temperature superconductors.  The focus of this session will be on magnetism in correlated electron systems where the determination of the magnetic properties plays an important role in understanding microscopic mechanisms and phenomena relating to the material's complex bulk properties.


Invited Speakers:

John Greedan, (McMaster University, Canada)

Dmitry Khalyavin, (STFC,RAL,ISIS)


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 03.01  General Interest I

The General Interest Group is sponsoring two half day symposia at the Boston ACA conference.  If you consider your material to be of broad interest to the crystallographic community or to not fit the specific theme of other topics, then consider the General Interest sessions. All presentations are selected from submitted abstracts.


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 13.03  Fibril-Forming Pathological Peptides: Prions, Amyloids, and "Friends"

There has been significant recent progress in understanding the structure of pathological, fibril forming peptides such as the prions and amyloid and the significance of these structure to disease pathology. Presentations in this session will focus on the significance of these structures and how they were determined, in many cases through a range techniques, including, but not limited to X-ray diffraction.


Invited Speaker:

Gerald Stubbs, Vanderbilt University


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 01.02  Structural Approaches to Enzyme Mechanisms

Macromolecular X-ray crystal structures of enzymes complexed to substrates, products, trapped intermediates and transition-state analogues have acted as a "lens" for those who desire to see enzymes in action.  This session will focus on the use of structure to elucidate enzyme mechanisms and uncover modes of catalysis, new catalytic pathways, and approaches to inhibition.


Invited Speakers:

Nicholas Silvaggi, University of Wisconsin-Milwaukee

Catherine L. Drennan, Howard Hughes Medical Institute, MIT

David W. Christianson, Univ. of Pennsylvania


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 13.04  Emerging Sources: Theory and Practice II

Small angle scattering has seen a surge in applications to life sciences in recent years. The session will present emerging capabilities and research at leading small angle X-ray and neutron scattering beamlines and supporting facilities that currently exist or are being planned around the world. The session is dedicated to the memory of Dr. Hiro Tsuruta.


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AW.02  ACA Warren Award to Paul Fenter

Established in 1970 by students and friends of Professor B.E. Warren on the occasion of his retirement from the Massachusetts Institute of Technology, the award recognizes an important recent contribution to the physics of solids or liquids using X-ray, neutron, or electron diffraction techniques.


Paul Fenter (Argonne National Lab) has been selected for "developing novel in situ  X-ray reflectivity and microscopy methods to image structures and processes at complex solid-liquid interfaces. This was enabled by two general technical advances: molecular-scale imaging of interfacial structures through the recovery and use of phase information normally lost in scattering measurements; and, the full field imaging of lateral interfacial heterogeneity and including elementary topography (i.e., sub-nm high steps) and interfacial reactions using X-ray microscopy". The award presentation is scheduled for Monday, July 30.


Paul is a pioneer of x-ray methodology for understanding the structure of interfaces, particularly those involving liquids or soft matter. His relentless and creative pursuit of the mechanisms underlying otherwise routine scattering methods has led to substantial breakthroughs. X-ray reflectivity and microscopy methods to image structures and processes at complex solid-liquid interfaces. This was enabled by two general technical advances: molecular-scale imaging of interfacial structures through the recovery and use of phase information normally lost in scattering measurements; and, the full field imaging of lateral interfacial heterogeneity and including elementary topography (i.e., sub-nm high steps) and interfacial reactions using X-ray microscopy". The award presentation is scheduled forHis primary contribution has been in developing the method of x-ray reflectivity for studying surface structure. On the experimental side, he has pioneered the use of area detectors, like CCD's, which allow significant enhancements in data collection efficiency and accuracy. He has pushed the use of resonance methods to obtain chemical sensitivity to the point of being able to obtain element-specific density maps of interfaces with very few prior assumptions.More recently, the reflectivity work has been extended to crystal truncation rods (CTR) which involve the crystal lattice as well as the interface under study.Another recent breakthrough is his invention of the XRIM method of imaging structure at a buried interface such as mineral water. This uses the reflectivity or CTR information to produce real-space images by applying a Fresnel Zone Plate as a lens to magnify the sample. While several crystallographers were busy attempting to interpret the coherent diffraction from interfaces, Paul Fenter was the sole originator of the idea to combine the diffracted beams together again to form an image.


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 13.05  Emerging Sources: Theory and Practice III

  Novel uses of third-generation synchrotron sources; comparison with fourth-generation XFELs; laboratory-based electron and X-ray sources for structural biology.


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  09.02  Macromolecular Science with Scattering Methods

This section will focus on using x-ray or/and neutron scattering method as a primary or major structural tool to solve problems in macromolecular science.


Invited Speakers:

Rick Russell (UT-Austin)

Tobin Sosnick (U. Chicago)


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 13.07  Reflections and Future Directions: 100 Years of Diffraction and the 25th Anniversary of the Service Crystallography Scientific Interest Group

The Service SIG turns 25 in 2012. The morning session will be a retrospective, focused on the early years of service crystallography.  The afternoon session will focus on future directions of the service community.


Invited Speakers:

Prof. Dr. Jenny P. Glusker, Fox Chase Cancer Center

Dr. Brian H. Toby, Argonne National Laboratory


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 13.08  Exciting Structures

The aim of this session is to provide a forum for new high-impact macromolecular structures addressing a wide array of biological topics, while simultaneously offering an opportunity for the presentation of research that falls outside the scope of the other structural biology-themed sessions


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 13.09  Protein and Small Molecule Crystallography at Undergraduate Institutions: Research, Pedagogy and Professional Development

Protein and small molecule crystallography at predominantly undergraduate institutions for research, training, and education. Strategies for faculty success, undergraduate involvement, and instrument acquisition.


Invited Speakers:

Roger Rowlett (Colgate University)
Doug Juers (Whitman College)
Joe Tanski (Vassar College)


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 13.10  Radiation Damage

Radiation damage in the macromolecular crystal: causes, effects, and results will be discussed from theoretical, and practical perspectives.


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 01.03  Structural Enzymology—Biology

This session will focus on structural studies that shed light on any general biological process. Examples would include cell signaling, replication, structural complexes, host-parasite interactions, or mechanisms of drug resistance. Talks are 15-20 minutes long and the majority will be selected from contributed abstracts.


Invited Speakers:

Philip Anfinrud

Savvas Savvides

Celia Goulding


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 13.06  Materials for a Sustainable Future I & II

The great challenge for the coming decades will be to develop technologies that can accommodate the ever increasing demands for energy resources in an economically and environmentally sustainable way. With concerns over climate change and the long-term availability of fossil fuels scientist and engineers from diverse backgrounds are focusing on materials research to achieve this goal of a sustainable future. The wide-range of structural characterization tools offered by neutron and X-ray scattering sciences are vital to both the discovery of new materials as well as developing a thorough understanding of how energy-related materials function. This full day session will provide a broad overview of neutron and X-ray scattering studies on materials that address key energy-related problems, including new battery and solar technologies, hydrogen storage, carbon capture, nuclear energy, bioenergy and biofuels.


Invited Speakers:

Natasha Chernova, SUNY Binghamton (Batteries)
Jiajun Chen, Brookhaven National Laboratory (Batteries)
Christopher Cahill, George Washington University (Nuclear)
Fernando Uribe-Romo, Cornell University (Covalent Organic Frameworks)
Hong-Cai (Joe) Zhou, Texas A&M University (MOFs)
Mircea Dincă, MIT (MOFs)
Chundawat Shishir P. S., Michigan State University (Biomass Breakdown for Cellulosic Ethanol)
Hugh M. O'Neill, Oak Ridge National Laboratory (Photosynthetic Antenna Systems)


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 13.11  Flesh and Blood: Intact and In Situ Connective Tissue Diffraction Studies of Animals, Plants and Insect Bodies

A surprising array of interesting biological problems can be studied without involved and artifact inducing preparation when the material in question is naturally crystalline, X-ray and neutron diffraction can be employed. This session will include presentations on such studies across the animal and plant kingdoms, and will include both flesh and blood.


Invited Speaker:

Barbara Brodsky, UMDNJ


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  AW.03  ACA Margaret C. Etter Early Career Award to Emmanuel Skordalakes

Emmauel Skordalakes (The Wistar Insitute) has been selected as the 2012 Etter Early Career Award. Telomerase is a specialized RNA-dependent DNA polymerase that extends the ends of chromosomes to promote genome stability and is commonly over-expressed in human cancers and other age-associated disorders. A molecular understanding of telomerase function has been significantly hampered by the difficulty to determine its high-resolution structure. Dr. Skordalakes succeeded to determine the high-resolution crystals structure of the full-length protein component of telomerase (TERT) as well as its complex bound to an RNADNA hybrid. Together with associated biochemical experiments, these studies have provided significant and novel insights into telomerase function, regulation and telomere replication. These studies also provide the first molecular framework for the design of telomerase inhibitors for therapy of cancer and other age-associated disorders.


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 12.01  Etter Early Career Award Symposium

The session will focus on the work of early career scientists. Students and postdoctoral trainees in any field of crystallographic research are especially encouraged to submit abstracts. All oral presentations in this session are selected from contributed abstracts.


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 13.12  Complementary Methods in Structural Biology: Spectroscopy,  Microscopy and Others

This session will focus on complementary methods which either aid in X-ray macromolecular structure determination or provide additional  insight toward understanding biological function. The talks and posters  are expected to highlight applications of these methods which include single-crystal Visible/X-ray spectroscopy, NMR spectroscopy and Electron Microscopy.


Invited Speakers:

Dr. Filip Van Petegem,  University of British Columbia, CANADA

Dr. Jacqueline Cherfils, Laboratoire d'Enzymologie et Biochimie Structurale, CNRS, FRANCE


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 10.01  Important Science From Small Molecule Structures

This half-day session will bring to the foreground small molecule structure analyses that provide the central insights for important scientific advances. Besides their well-known role as supplemental characterization in chemical and physical studies, small-molecule structure analyses by themselves or in conjunction with other structural, spectroscopic or computational studies can be central elements in important scientific developments.  Presentations on any such results -- parametric studies based on multiple measurements, small molecule structures that broke scientific impasses, studies that advance diffraction techniques themselves, powder and single-crystal studies -- are all welcome.


Invited Speakers:

Mark Bowden, Pacific Northwest National Laboratory

Michael B. Hall, Texas A&M University

John P. Fackler, Jr., Texas A&M University

Paul R. Raithby, University of Bath

Garry McIntyre, Bragg Institute, ANSTO, Australia 

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 09.04  Precipitates and Voids in Advanced Materials

This session will explore the structure of precipitates and voids and nanoscale phase separation and its relation to the functional properties of advanced materials such as catalysts or high-strength or extreme-environment superalloys, ceramics, and composites.


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 13.13  Total Scattering Analysis

Structure determination is usually based on the analysis of Bragg reflections yielding the average structure of the material. However, many materials are quite disordered or show limited long range as in the case of nanomaterials. By analyzing the total scattering pattern structural one can obtain structural information as a function of length scale from the local structure to the medium and finally long range structure. The Pair Distribution Function (PDF) technique is a more and more popular way to obtain a picture of the 'true' structure. PDFs can now be obtained covering atom-atom distances in excess of 25nm. This session will explore recent work using this technique and its application from disordered crystalline systems to nanomaterials.


Invited Speakers:

Daniel Shoemaker - Argonne National Laboratory - [email protected]

Elena Aksel - University of Florida - [email protected]

Mikhail Feygenson - Oak Ridge National Laboratory -[email protected]


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  13.14  Extended Wavelength X-ray Crystallography

The potential and practical aspects of using extended-wavelength X-rays (0.7Å to 3.5Å and above) in structural biology research. 


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13.15  In Operando/In Situ/Parametric Studies

In recent years, the range of parameter space available for in-situ diffraction experiments has greatly widened. This expansion is a result not only of the coming on-line of new, more powerful, x-ray and neutron instruments but also from advances in time-resolved data collection and analysis of micron sized samples. This session will focus on diffraction studies of materials and processes while subjected to non-ambient environments. These may include Pressure, Temperature, Electric or Magnetic fields, etc. Contributions pertaining advances on related topics, such as in-situ synthesis and processing, or time dependent studies are also welcomed.


Invited Speakers:

Prof. Dermot O'Hare, Oxford University, England (tentative)

Prof. Scott Misture, Alfred University, New York

Dr. Garrett Granroth, Oak Ridge National Laboratory


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 10.02  Cool Structures

This session will focus on anything that a researcher thinks might be cool, neat and interesting crystallographically, particularly structurally. The session has a particularly proud history of supporting students, and giving them the opportunity to present their work, which is generally 15-20 minutes, with only contributed abstracts accepted.


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 09.05  Complementary Techniques in Structural Biology

Crystallography provides a time and space averaged picture of structure on the atomic scale. In the biological world this information often provides insight into function and mechanism. However, in a number of cases crystallographic information alone is insufficient. Other techniques, such as small angle scattering, spectroscopy, NMR, or computational simulation have proved necessary to obtain a more complete understanding. When no technique alone reveals the complete picture, the combined strengths of these complementary techniques have enabled the resolution of important biological questions. In this session we will focus on the use of complementary techniques that have supported and enhanced crystallographic studies.


Invited Speakers:

Allen Orville, Brookhaven National Lab

David Case, Rutgers Univ.

Dagmar Ringe, Brandais Univ.


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 13.16  From Constructs to Crystals

This session will focus on what it takes to go from a target sequence to crystals. Talks will include construct design, expression, purification, quality control and crystallization.


Invited Speakers:

David Waugh - NIH (Protein Expression and Purification with an emphasis on affinity tags)

Zygmunt Derewenda - UVA (will discuss protein surface engineering to enhance crystallization)

Glen Spraggon - Novartis (will discuss Novartis and JCSG tools and techniques) 

Nick Noinaj - NIDDK Buchanan Lab (will discuss membrane protein crystallization)


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 08.01  Would you Publish This?

An interactive session to address how members of the small molecule community handle structures of moderate or poor quality and limited scientific interest.


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AW.04  2012 Supper Instrumentation Award to Ron Hamlin

The Supper Award was created to recognize scientists who have made exceptional contributions to crystallographic instrumentation. Charles Supper emigrated from Germany to the United States in 1925, bringing an ability to fabricate almost anything mechanical. While at M.I.T. he collaborated with Martin Buerger in the development of the precession camera. By 1941, he recognized the need for a company to manufacture and supply high quality, easy-to-use, and reasonably priced instruments for the X-ray crystallographer and he founded the Charles Supper Company. Mr. Supper's innovative designs and methods led to the commercial availability of the Buerger precession cameras, the Weissenberg camera, Debye-Scherrer powder cameras, goniometer heads, and devices to fabricate crystal and protein models, film measuring instruments and other useful diffraction accessories.


Ron Hamlin (Area Detector Systems) will receive the award on Wednesday, August 1. Ron will be honored as a leader in the stages of all the modern generations of major area x-ray detectors.


Ron earned his PhD in Physics from UC San Diego where his early work with Nguyen-Huu Xuong (2004 Supper Award winner) led to the development of a highly successful multi-wire area detector. Then in 1983 Hamlin (together with Xuong and Chris Neilson) formed Area Detector Systems Corporation (ADSC) to sell the detector. When image plates were developed, ADSC teamed with MAR to make them readily available in the US. When Sol Gruner's group (CHESS) demonstrated the potential of the phosphor-coupled CCD detectors (1991-1993) Ron immediately recognized their potential. He worked closely with Gruner's group along with Walter Phillips' group at Brandeis to develop a highly successful line of CCD detectors that can now be found at synchrotron sites all over the world.


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 11.01  Advanced Hardware and Applications

The session will focus on recent advancements in X-ray area detector technology, robotics and experiment automation related to synchrotron-based structural biology and how these advancements are being incorporated at beamlines in the US and elsewhere.


Invited Speakers:

Michael Blum, Rayonix

Aina Cohen, SSRL

Chris Nielsen/Ron Hamlin, Area Detector Systmes

Malcom Capel, NECAT,APS


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 13.18  Public Domain Software

A session dedicated to the crystallographic software freely available in the public domain.


Invited Speakers:

Anthony L. Spek, Utrecht University

 George M. Sheldrick, University of Goettingen

Robert Von Dreele, Argonne National Laboratory

Richard Cooper, University of Oxford, UK

Oleg Dolomanov, OlexSys Ltd.


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 13.19  Functional and Emerging Materials and Technology

Advances in materials and technology are fundamental to future development and prosperity. This session will cover emerging materials having properties with important functional relevance in advanced technology, such as magnetic or (opto)electronic properties, chemical interactions (e.g., sensors), nanotechnology, etc. The session will provide an overview of the role that crystallographic studies play in the understanding and development of these materials.


Invited Speaker:

Emil Bozin, BNL

Hans-Conrad zur Loye, Univ. South Carolina


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 13.20  Membrane Proteins from Start to Finish

Recent advances in protein expression, purification and crystallization have facilitated the determination previously intractable membrane protein crystal structures, yet major challenges still remain. The current state-of-the-art techniques for the generation and crystallization of membranes proteins will be discussed.


Invited Speakers:

Susan Buchanan (NIDDK, NIH)

Ehud M. Landau, Univ. of Zurich

Robert M. Stroud, Univ. of California, San Francisco


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 13.21  Crystallographic Information in Pharmaceutical Research and Development

Perspective on crystallography and structural information in pharmaceutical development; structure based drug design; crystal engineering and data mining. Structure/property relationships; polymorphism; understanding dissolution behavior; development and scale-up of drug substance; understanding mechanism for hydration/dehydration dynamics.


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 13.22  Structure-Guided Drug Discovery

The objective of this session is to highlight some of the challenges inherent in using structural tools to discover potent, selective small-molecule drug candidates.


Invited Speakers:

David Eisenberg-UCLA

Steve Woodhead-Eli Lilly and Company

Stefan Knapp, University of Oxford and Structural Genomics Consortium

Helen Berman-Rutgers University and worldwide Protein Data Bank 


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 13.23  Data Collection with the Pros

The primary emphasis for this session will be presentation of best practices for collection X-ray diffraction data applied in a live demonstration of genuine data collected remotely at a synchrotron. Recognized experts in the area of data collection, including our keynote speaker Zbysek Dauter, will discuss strategies that can be employed at the level of data collection to dramatically improve the success of downstream structural determination and refinement.


Invited Speakers:

Zbigniew Dauter, NCI-Frederick, Head, Synchrotron Radiation Research Section, Argonne National Laboratory Biosciences Division

Kanagalaghatta (Raj) Rajashankar, Associate Director, Northeast Collaborative Access Team/Cornell University, Argonne National Laboratory


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 13.24  Phase Transitions in Inorganic Systems

The sensitivity of a physical properties to changes in the atomic structure allow one to tune or even controllably switch a material's properties by inducing phase transitions with temperature, pressure, mechanical stress, chemical composition, light energy or electric and magnetic fields.  Session participants will present novel and interesting structural transformations in inorganic materials that influence important physical properties, as characterized by high-quality crystallographic analyses.


Invited Speakers:




SP.02  The History of Structural Biology - Donald Caspar


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