SLAC National Accelerator Laboratory

RapiData 2017 at SSRL - Data Collection and Structure Solving: A Practical Course in Macromolecular X-Ray Diffraction Measurement
April 16-21 2017

Schedule for RapiData 2017

Note: The schedule is subject to changes.

All lectures on Sunday, Monday and Tuesday will take place in the Redwood Rooms C & D (building 48). Lunch and dinner will also be served in building 48, unless noted otherwise. The practical tutorials will take place at different locations around the SSRL and experimental floor.

See a map of SLAC indicating the main course venues.

Sunday 16 April

    Crystallographic Fundamentals Course

  • 8:30 - 9:30 Registration (Redwood rooms, building 48)

  • 9:30 - 15:30 Crystallographic Fundamentals Course: Bob Sweet

  • 12:00 Lunch

  • 16:30 - 17:00 NX Client installation workshop: Thomas Eriksson (Redwood rooms, building 48)

  • 17:30 - 19:30 Welcome Reception (Building 53)

Monday 17 April

    Lectures on data collection, data reduction and X-Ray sources

  • 7:30 - 8:30 Registration (Redwood Rooms)

  • 8:30 Introduction to RapiData: Clyde Smith

  • 8:45 Some issues in data collection: Bob Sweet

  • 9:30 Cryo-crystallography and Radiation Damage: Enrique Rudiño

  • 10:15 Coffee break

  • 10:30: I've got a crystal, now what?: Jim Pflugrath

  • 11:15 Autoindexing, integration and data reduction: Harry Powell

  • 12:00 Lunch

  • 12:45-13:00: Group picture

  • 13:00 Data reduction with the HKL Suite: Ivan Shabalin

  • 13:45 Introduction to XDS: Michel Fodje

    14:30 Coffee break

  • 14:45 X-Ray sources: James Holton

  • 15:30 Data collection at Free Electron Lasers: Nick Sauter

  • 16:30-18:00 Orientation to experiments/Sample Preparation (Building 120)

  • 18:15-19:30 Banquet dinner

  • 19:30 Flash introduction of the participants (Redwood room, building 48)

Tuesday 18 April

    Lectures on detectors, structure solution and complementary methods

  • 8:45 Getting the best data from photon counting detectors: Andreas Foerster

  • 9:30 SAD and MAD: Ana Gonzalez

    10:15 Coffee break

  • 10:30 Molecular Replacement: Raji Edayathumangalam

  • 11:15 SHELX: Matt Benning

  • 12:00 Lunch

  • 13:00 Solve and Phenix: Tom Terwilliger

  • 13:45 Introduction to Small Angle Scattering: Thomas Weiss

    14:30 Coffee break

  • 14:45 In situ optical spectroscopy: Aina Cohen

  • 16:00-18:00 Tour of LCLS

  • 18:15 Dinner

  • 19:30-22:00 Tutorials/Sample Preparation

Wednesday 19 April

    All day (8:00-22:00): Concurrent data collection and tutorials (see schedule below)

  • 10:30 Coffee served in BL9 lounge area

  • 13:00 Lunch

  • 15:30 Coffee served in BL9 lounge area

  • 17:00 Meeting (Redwood Rooms, building 48)

  • 18:00 Dinner

Thursday 20 April

    All day (8:00-22:00): Concurrent data collection and software tutorials (see schedule below)

  • 10:30 Coffee served in BL9 lounge area

  • 13:00 Lunch

  • 15:30 Coffee served in BL9 lounge area

  • 17:00 Meeting (Redwood Rooms, building 48)

  • 18:00 Dinner

Friday 21 April



NX client installation workshop

On Sunday, there will be an optional 30 minutes workshop to install and configure the NX client in the participants' laptops, and to learn how to access the data and demos in the practical tutorials.

Participants who do not attend the Sunday course and need help with the NX client, can contact the organizers to arrange a demo.



Orientation to experiments at SSRL

On Monday 17th, after the afternoon lectures, there will a compulsory orientation to experiments at SSRL, covering safety, at building 120. There will be two talks:

  • 16:30: Safety talk (groups Indigo, Purple, Magenta, Red)

  • 17:00: Safety talk (groups Coral, Yellow, Green, Cyan)

The group assignments can be found here.



Participants' sample preparation

On Monday 17th, between 17:00 and 18:00, we will do a demo on transferring frozen samples in cryovials to robot cassettes. Participants who have brought frozen samples in cryovials will get the chance to transfer them to SSRL cassettes during the demo or on Tuesday 18th, from 19:30

Participants with unfrozen samples (in crystallization plates or capillaries) can freeze them during the Sample freezing and mounting tutorial on BL7-1 (signup sheets will be available throught the course).



LCLS Tour

Sign up sheets for the optional tour of the free electron laser facility LCLS will be available on Monday. A group will set off from building 48 at ~ 16:00 (there is a ~15 minute walk to the LCLS), with a second group following 30 minutes later. The tour will include a visit to the beamline CXI, used for serial femtosecond crystallography The tour takes about 45 minutes.

Meetings

  • On Monday after dinner we will ask all the participants to give a short (1 minute or less) introduction of themselves: their name, where they work and what is the main thing the want to achieve or learn during the course
  • During the afternoon meeting on Wednesday, the participants will work in groups (see assignments) to process a challenging data set, applying concepts and practices learned during the course. On Thursday, each group will give a 5 minute report on their data set; a prize will be given for the best presentation.
  • On Friday, there will be a recapitulation meeting. We will fill a questionnaire about the course, distribute awards and certificates and have a joint free format discussion. The students will have the chance to ask questions about the material covered in the course and offer suggestions for future courses. We also encourage participants that have solved a structure during the course to come forward and give a short presentation about the results.


Data collection practical

During the data collection tutorials, the participants will learn how to optimize the data collection parameters for different experimental purposes.

We will offer tutorials for sample preparation, freezing, mounting and characterization; SAD/MAD data collection; and UV-Vis spectrophotometry. All the participants will get beamtime to learn how to collect data from their own samples or standard samples. (See beamtime schedule below). For the participants interested in the MAD/SAD, UV-Vis spectrophotometry and sample preparation tutorials, there will be sign-up sheets at the Redwood room during the lectures on Monday and Tuesday and in the BL9 lounge area after that.

The slots marked as 'Spare' in the beamtime schedule can be used for participants to collect data by themselves, once they have been trained on data collection during a previous tutorial. Please see the organizers during the course if you need spare time for data collection or to ask about the possibility to collect data remotely after the course.

Time Data collection at BL12-2UV-Vis Microspectrophotometer (BL11-1) MAD/SAD data collection (BL14-1) Data collection at BL9-2 Sample preparation (BL7-1)
Tues 19:30Unavailable Unavailable Unavailable Unavailable Sign-up
Wed 9:00 O'Toole/Guerin Unavailable Unavailable Langan Sign-up
Wed 10:30 O'Toole/Guerin Sign-up Sign-up Yoon/J. White/Liu/Lorizolla/Verardi Sign-up
Wed 14:00 McClelland/Zeng Sign-up Sign-up Risoer/Wang/Cerone/Lei Sign-up
Wed 19:00 Stump/Flyak Unavailable Sign-up Microspec: Stachowski/Yang Sign-up
Wed 22:00 Spare (from 23:00) Unavailable Unavailable Spare Unavailable
Thu 8:00 Newton/Pathak Unavailable Sign-up Safari/Barbosa/Fang/Schmitz Sign-up
Thu 10:30 Pathak/Stachowski Sign-up Sign-up Duneval/Leonarski/Shinsky/Chagas/Ahlberg Gagner Sign-up
Thu 14:00 Yang/Shek Sign-up Sign-up Pinton-Tomaleri/Missel/Khan/Karki/Claesson Sign-up
Thu 19:00 Rodriguez/B. White Unavailable Sign-up Norris/Cardoso/Heppner/McGrath/Singh Sign-up
Thu 22:00 Spare (from 23:00) Unavailable Unavailable Spare Unavailable

See A map of the SSRL beamlines.

Tutors

  • BL7-1: Sample preparation: Jim Pflugrath, Irimpan Mathews, Tzanko Doukov, T.J. Lane, Marc Deller
  • BL9-2: Data collection on BL9-2: Irimpan Mathews, Silvia Russi, Tzanko Doukov
  • BL12-2: Data collection on BL12-2: Clyde Smith, Enrique Rudiño
  • BL14-1: MAD/SAD data collection: Tzanko Doukov, Ana Gonzalez
  • BL11-1: UV-Vis Microspectrophotometer introduction: Aina Cohen


Software tutorials

Software tutorials will be offered on several different packages for data processing and structure solution, including:

The participants must sign-up in advance for the software tutorials they wish to attend. There will be sign-up sheets at the Redwood room during the lectures on Monday and Tuesday and in the BL9 lounge area after that.

Time PhenixCCP4/DIALSShelxMolecular ReplacementXDSHKLSAXS software
Tuesday 19:30B. 120, room 300

Phenix GUI introduction

SAD structure determination with phenix.autosol

Ligand fitting with phenix.ligandfit
B. 452, room 101B. 278 room 104B. 274, conf. roomB. 452, room 103B. 270 room 19AUnavailable
Wed 8:00B. 120, room 300

Phenix GUI introduction

Ligand preparation with phenix.elbow

Ligand fitting with phenix.ligandfit
Combining MR and SAD in PHENIX: solving weak SAD data with poor MR results
B. 452, room 101B. 278 room 104B. 274, conf. roomB. 452, room 103B. 270 room 19AUnavailable
Wed 10:30B. 120, room 300

Phenix GUI introduction

SAD structure determination with phenix.autosol

Ligand preparation with phenix.elbow

Ligand fitting with phenix.ligandfit
B. 452, room 101B. 278 room 104B. 274, conf. roomB. 452, room 103B. 270 room 19AB. 130 room 214
Wed 14:00B. 120, room 300

Bring your own data and get help solving your structure; phasing refinement and ligands
B. 452, room 101B. 278 room 104B. 274, conf. roomB. 452, room 103B. 270 room 19AB. 130 room 214
Wed 19:00B. 120, room 300

Phenix GUI introduction

Ligand preparation with phenix.elbow

SAD structure determination with phenix.autosol

Combining MR and SAD in PHENIX: solving weak SAD data with poor MR results
B. 452, room 101B. 278 room 104B. 274, conf. roomB. 452, room 103B. 270 room 19AUnavailable
Thu 8:00B. 120, room 300

Phenix GUI introduction

Refinement with phenix.refine

SAD structure determination with phenix.autosol
B. 452, room 101B. 278 room 104B. 274, conf. roomB. 452, room 103B. 270 room 19AUnavailable
Thu 10:30B. 120, room 300

Phenix GUI introduction

>Refinement with phenix.refine

SAD structure determination with phenix.autosol
B. 452, room 101B. 278 room 104B. 274, conf. roomB. 452, room 103B. 270 room 19AB. 130 room 214
Thu 14:00B. 120, room 300

Bring your own data and get help solving your structure; phasing refinement and ligands
B. 452, room 101B. 278 room 104B. 274, conf. roomB. 452, room 103B. 270 room 19AB. 130 room 214
Thu 19:00B. 120, room 300

Phenix GUI introduction

Refinement with phenix.refine

Combining MR and SAD in PHENIX: solving weak SAD data with poor MR results
B. 452, room 101B. 278 room 104B. 274, conf. roomB. 452, room 103B. 270 room 19AUnavailable


Group assignments

Yellow Purple CoralIndigo
Viktor Ahlberg Gagnér
Stephen Shinsky
Brisa Chagas
Haotian Lei
Michael Norris
Giovani Pinton Tomaleri
Sudeep Karki
Sameena Khan
Julie Winkel Missel
Nishant Singh
Jeremy Guerin
Elany Barbosa da Silva
Xinru Wang
Ziyuan Fang
Florian Schmitz
Cecilia Safari
Katherine O'Toole
Baisen Zeng
Jocelyn Newton
Sascha Stump
Elin Dunevall
Filip Leonarski
Red MagentaGreenCyan
Annia Rodríguez Hernández
Timothy Stachowski
Patricia Langan
Roger Shek
Raffaello Verardi
Brandy White
Levi McClelland
Andrew Flyak
Elin Claesson
Iara Aimê Cardoso
Yu Yang
Chun Hong Yoon
Yu-Chen Liu
Rosa Lorizolla Cordeiro
John White
Prabhat Kumar Pathak
Kelly McGrath
Andreia Navarro Meza Cerone
David Heppner
Michael Risoer