Serial Crystallography Methods Workshop

Jul 17, 2023, 8:00 AM → Jul 21, 2023, 6:00 PM America/New_York

Serial X-ray diffraction experiments for macromolecular crystallography are now performed at a number of beamlines and facilities worldwide, offering the opportunity to conduct innovative time-resolved experiments to investigate dynamic processes and also the capability to solve structures which cannot be solved using traditional methods. To develop the software and hardware in this field with the limited resources we have available, we need a discussion forum where we can identify the direction and purpose for this development, to ensure the technical developments are aligned with the scientific needs. 

Therefore, we are organizing a two-part workshop to be hosted at CHESS (Cornell University) in the week of 17th July with the goals of -

• Getting a clear understanding of what developers are doing, and where that development is headed
• Getting a clear idea of what our user community needs, and ensure that the development plans align with these scientific requirements

The two part workshop will therefore consist of - 

• A two day venue for developers (software, hardware, instrumentation including sample delivery) to convene to discuss current work and challenges
• An open user forum, also two days, to allow users to learn “what is going on” and to steer future developments
• A final 'close-out' day for developers to assess and prioritize feedback from the open user form, including planning for specific work to be carried out in the next year to respond to that feedback.

We will integrate results in the workshop as a report to be distributed.

We appreciate that traveling for this is a big ask, but we feel the in-person nature is justified as the intention is to share ideas and ensure everyone works together to deliver what we need to get our science done. We hope you can join us.

Detailed agenda to follow.

 

Please use this link to book rooms at the hotel near CHESS: Best Western Booking Link

Monday, July 17

9:00 AM → 9:15 AM Welcome/Intro to Day

9:15 AM → 12:00 PM Lightning talks!

Fast, 1-2 slides from workshop attendees on what one current thing in serial crystallography that you are particularly excited about, that you think is cool or interesting, and one thing which is a big problem for you, something that you'd like to tackle or that you'd like the community to consider addressing. Please feel free to speak broadly on the field as a whole, on your specific interest, or as detailed as you like on a specific issue. This is your opportunity to help set the agenda as we will be building on this discussion throughout the week.

10:30 AM → 10:45 AM Coffee

12:00 PM → 1:30 PM Lunch

1:30 PM → 5:00 PM Aligning experiment methods with data handling and data analysis

Aligning experiment methods with data handling and data analysis? Implications for hardware on software requirements, implication for software on hardware requirements.

1:30 PM → 5:00 PM Hardware breakout: Portability of hardware to other facilities

1:30 PM → 5:00 PM Software breakout: Handling data from “mighty” serial crystallography experiments

processing, storing, archiving - processing energy efficiently also

3:30 PM → 3:45 PM Coffee

Tuesday, July 18

9:00 AM → 10:00 AM Lightning talks!

Fast, 1-2 slides from workshop attendees on what one current thing in serial crystallography that you are particularly excited about, that you think is cool or interesting, and one thing which is a big problem for you, something that you'd like to tackle or that you'd like the community to consider addressing. Please feel free to speak broadly on the field as a whole, on your specific interest, or as detailed as you like on a specific issue. This is your opportunity to help set the agenda as we will be building on this discussion throughout the week.

10:00 AM → 11:15 AM Hardware Breakout: Sample delivery / sample handling / remote operation

What are the current challenges in sample delivery, sample handling, and remote operation

10:30 AM → 10:45 AM Coffee

11:15 AM → 12:30 PM Software breakout: Detailed serial data processing needs

Software / getting into the weeds on what we need to do - e.g. partiality problem, reflection profile, mosaicity, etc.

12:30 PM → 2:00 PM Lunch

2:00 PM → 5:00 PM Joint Session Developer Wrap Up

Wrap up. what should we be looking for? What should we be doing so that you can use the data you have collected (e.g. using the complementary information, have sufficient data for refinement, etc.)

3:15 PM → 3:30 PM Coffee

Wednesday, July 19

9:00 AM → 9:15 AM Welcome/Intro to Day

9:15 AM → 10:45 AM How do we take crystallography from routine to serial?

How can we handle/encourage the transition of users from routine (one, frozen crystal, rotates) to SFX/SSX and time-resolved studies?

10:45 AM → 11:00 AM Coffee

11:00 AM → 12:30 PM Reconciling the differences in XFEL and SR in data collection and data processing

Recognizing the differences in XFEL and SR SSX which are important for users

12:30 PM → 2:00 PM Lunch

2:00 PM → 3:30 PM Synthesizing data for deposition

Synthesizing data for deposition (serial MX, multimodal data sets, etc)

3:30 PM → 3:45 PM Coffee

3:45 PM → 5:15 PM What's missing in data integration and scaling?

Where are the gaps in data integration and scaling? Focus on fast feedback / decision making

Thursday, July 20

9:00 AM → 9:15 AM Welcome/Intro to Day

9:15 AM → 10:45 AM What are we missing within serial methods?

What are we missing in terms of sample delivery / analysis methods?

10:45 AM → 11:00 AM Coffee

11:00 AM → 12:30 PM What can we learn from small molecule?

What can we learn from small molecule? What about small molecule time resolved?

12:30 PM → 2:30 PM Lunch

2:30 PM → 3:30 PM Modelling photons in X-ray diffraction

Modelling photons in X-ray diffraction

3:30 PM → 3:45 PM Coffee

3:45 PM → 5:15 PM What is stopping us from publishing?

What are the challenges in getting serial crystallography results published?

Friday, July 21

9:00 AM → 9:15 AM Welcome/Intro to Day

9:15 AM → 11:15 AM What have we learned?

How do we move forward with what we’ve learned? Are we working on the right things? Should we be doing something different here? How do we the developers make this possible for the general user?

We will also discuss how the report will be compiled.