SLAC National Accelerator Laboratory

RapiData 2018 at SSRL - Data Collection and Structure Solving: A Practical Course in Macromolecular X-Ray Diffraction Measurement
April 22-27 2018

Schedule for RapiData 2018

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 22 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: Edgar Estebañez (Redwood rooms, building 48)

  • 17:30 - 19:30 Welcome Reception (Stanford Guest House)

Monday 23 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: Elspeth Garman

  • 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 X-Ray sources: Clyde Smith

    14:30 Coffee break

  • 14:45 Radiation Damage: Elspeth Garman

  • 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 24 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 Data processing and analysis for experimental phasing with SHARP/autoSHARP: Clemens Vonrhein

  • 12:00 Lunch

  • 12:45-13:00: Celebrating RapiData 20th edition - Bob Sweet

  • 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 25 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 26 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 27 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 23rd, 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 (Last name starting with A-L)

  • 16:45: Safety talk (Last name starting with M-Z)



Participants' sample preparation

On Monday 23rd, between 16:00 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 24th, 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 beamlines CXI and MFX, used for macromolecular femtosecond crystallography. The tour takes about 45 minutes.

Meetings

  • On Monday after the banquet 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 meetings on Wednesday and Thursday the participants will give a short presentation about their results on data collection and/or processing.
  • 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 (BL9-2) MAD/SAD data collection (BL14-1) Data collection at BL9-2 Sample preparation (BL7-1)
Tues 19:30 Unavailable Unavailable Unavailable Unavailable Sign-up
Wed 8:00 Dubianok / Mena-Aguilar Unavailable Sign-up Yu / Brixius-Anderko / Fadini / Arce / Chang Sign-up
Wed 10:30Zou / Waldron Unavailable Sign-up Jensen / Ramos / Reis / Wellons / Christenson Sign-up
Wed 14:00 Bahena / Posso Unavailable Sign-up Coban / McFarlane / Ferri / Celia / Riemer / Dharmaiah Sign-up
Wed 19:00 Marin-Trovar / Miranda Sign-up Sign-up Unavailable Sign-up
Wed 22:00 Spare Unavailable Unavailable Spare Unavailable
Thu 8:00 Taylor / Yates-Hansen Unavailable Sign-up D'Arcy Sign-up
Thu 10:30 Daruwalla / Hill Unavailable Sign-up Yadav / Vieira / Maciel / Suraweera / Nakamura Sign-up
Thu 14:00 Czub / Lipowska Unavailable Sign-up Henry / Saxena / Wahome / Jabbarpour Sign-up
Thu 19:00 Salmazo Sign-up Sign-up Unavailable Sign-up
Thu 22:00 Spare Unavailable Spare Spare Unavailable

See A map of the SSRL beamlines.

Tutors

  • BL7-1: Sample preparation: Jim Pflugrath, Elspeth Garman (assistants: Crissy Tarver, Darya Marchany, Daniel Fernandez)
  • BL9-2: Data collection on BL9-2: Irimpan Mathews, Silvia Russi
  • BL12-2: Data collection on BL12-2: Clyde Smith, Enrique Rudiño
  • BL14-1: MAD/SAD data collection: Tzanko Doukov, Ana Gonzalez
  • BL9-2: UV-Vis Microspectrophotometer introduction: Aina Cohen


Software tutorials

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

  • Structure solution and refinement with Phenix: Tom Terwilliger, Li-Wei Hung, Pavel Afonine, Nigel Moriarty, Dorothee Liebschner
  • Data processing and phasing with DIALS and CCP4: Harry Powell and Andrey Labedev
  • Molecular Replacement: Raji Edayathumangalam
  • SHARP/autoSHARP, autoPROC, STARANISO, BUSTER: Clemens Vonrhein, Claus Flensburg
  • Data processing with XDS: James Holton
  • Data processing with HKL: Ivan Shabalin
  • SAXS data analysis: Tsutomu Matsui, Ivan Rajkovic, Thomas Weiss

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/DIALSSHARP/autoSHARP autoPROC STARANISO BUSTERMolecular 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 104

Data collection strategies and planing

Processing diffraction data with autoPROC

Analysing and describing anisotropy with STARANISO

Solving structures via SAD, MAD, SIRAS, MIRAS in autoSHARP

Using partial model information in autoSHARP (MR-SAD, MR-MAD etc)

Visualising radiation damage in BUSTER

Generation of ligand refinement dictionaries with the Grade webserver

Automated ligand fitting with Rhofit

Refinement with BUSTER
B. 274, conf. roomB. 452, room 103B. 270, room 19A

Processing diffraction data with HKL2000/HKL3000 (indexing, integration, scaling

SAD structure determination with HKL3000 (SHELX, MLPHARE, DM, Parrot, Resolve, and Profess for getting best phases; ARP/wARP, Buccaneer, Resolve, or HKL Builder for model building)

Refinement in HKL3000 (REFMAC for refinement, Coot for visualization)
Unavailable
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 104



Same as first day
B. 274, conf. roomUnavailableB. 270, room 19A



Same as first day
Unavailable
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 104


Same as first day
B. 274, conf. roomB. 452, room 103B. 270, room 19A



Same as first day
B. 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 104


Same as first day
B. 274, conf. roomB. 452, room 103B. 270, room 19A



Same as first day
B. 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 104


Same as first day
B. 274, conf. roomB. 452, room 103B. 270, room 19A


Bring your own data and get help solving and refining your structure with HKL3000: SAD, MAD, and molecular replacement; model building, ligand and metal identification, validation and refinement
Unavailable
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 104


Same as first day
B. 274, conf. roomUnavailableB. 270, room 19A

Processing diffraction data with HKL2000/HKL3000 (indexing, integration, scaling

SAD structure determination with HKL3000 (SHELX, MLPHARE, DM, Parrot, Resolve, and Profess for getting best phases; ARP/wARP, Buccaneer, Resolve, or HKL Builder for model building)

Refinement in HKL3000 (REFMAC for refinement, Coot for visualization)
Unavailable
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 104


Same as first day
B. 274, conf. roomB. 452, room 103B. 270, room 19A



Same as first day
B. 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 104


Same as first day
B. 274, conf. roomB. 452, room 103B. 270, room 19A



Same as first day
B. 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 104


Same as first day
B. 274, conf. roomB. 452, room 103B. 270, room 19A


Bring your own data and get help solving and refining your structure with HKL3000: SAD, MAD, and molecular replacement; model building, ligand and metal identification, validation and refinement
Unavailable