1. eHTPX crystallization, shipping and future
Chris Mayo, Ian Berry, Jon Diprose & Robert Esnouf
Mayo et al. (2005), Structure 13, 175–182.

2. OPPF crystallization facility
High-throughput nanolitre-scale sitting-drop crystallization
Hydra 96 and 2 Cartesian MicroSys 400
12 minutes per 96-well plate, 50 plates/day
Plate storage system
TAP Homebase, capacity 10,000 microtitre plates
Automated hand-off to imaging system
Imaging system
Veeco Oasis 1700
~50,000 images/day, >31,000,000 images so far
Custom IT infrastructure
Control software, Linux farm
Web-based user interface

8. A PiMS crystallization module
Module to cover management of crystallization trials
Shared development with BioXHIT allowing external resources to contribute to PiMS goals
A self contained and well understood module
One of most demanding in terms of database use and user interface performance
Of immediate use to several PiMS sites
Four-way grouping: OPPF, NKI, EMBL Grenoble, Paris-Sud

9. Oxford eHTPX trip 28/30 Nov 2005 3rd eHTPX test trip
To collect some new/live data!
For testing and debugging beamline automation
To get more user experience with the sample changer
To test automated submission of frozen samples and develop interface further
To demonstrate ISPyB including remote access
For Ian and Ludovic to work on crystal/data link

10. OPPF2857
Day 1 screened 7 crystals, nasty spots and multiple lattices but strong diffraction. Collected slightly weaker but better looking:
Spacegroup P6?
a=91.3Å, b=91.3Å, c=246.5Å
Data to 2.1Å:
~80% complete
R = >30%

11. OPPF2857
Day 2 screened 4 crystals refining stepwise glycerol treatment:
Spacegroup P21
a=74.7Å, b=73.3Å, c=76.7Å, β=119.2
All data to 1.8Å:
91.0% complete
R = 5.5%
I/σ(I)=28.1
Outer shell:
71.3% complete
(98.8% at 1.94Å)
R = 53.1%
I/σ(I)=1.3

13. Feedback from 3rd eHTPX trial
Sample changer is revolutionary
Enables better science
Less agonising over marginal (3–4Å) cases
Allows a more rational approach to cryo-protection
Allows planning of data collection runs to reduce stress
Barcoding needs to be more robust
Checking could still be better and interface easier
Limitation
Unlikely to trust auto-centering for best samples
Remounting accurately would be good

14. Feedback from 3rd eHTPX trial
For Oxford the eHTPX hub was of marginal benefit
Can enter samples direct into ISPyB
Requires porting data from OPPF crystallization databases to its tray manager
Requires laborious data entry in a fixed order
Offers no mechanism for recording history of synchrotron use
Not enough flexibility for recording all forms of cryo-treatment
Pfizer group spent 6 man hours entering data already in an Excel spreadsheet!
Suggested way forward
Splitting tray manager section and crystal shipping section
More flexible and tolerant model for crystal tracking
Handling storage Dewars at home laboratories
Importing .XLS (and .XML) files directly

15. Developing a generalized container model for sample tracking / shipping
Location
Sample changer?
Storage Dewar
Shipping Dewar
Pin (extra level for pucks)
Crystal
Have container description as one entry
Have instance with ‘where’, ‘valid from’ and ‘valid to’ dates
These are updated never deleted
Gives full history of all use
Could archive old records
Crystal on
beam line? P7 P1
O+P4 O1 P0
O+P6
O+P5 P2
O+P3
BM14
OPPF
Pfizer
In transit O2 O7

16. Container model requires hierarchy