1. Data Analysis I19 Upgrade Workshop 11 Feb 2014

2. Overview Short history of automated processing for Diamond MX beamlines Effects of adding Pilatus detectors Current capabilities Downstream analysis Future developments Changes for chemical crystallography Benefits resulting from automated processing

3. Automated Processing at Diamond Automatic processing with xia2 since 2007/8 ish Took 10 – 20 minutes for “standard” ADSC Q315 data set At first users wanted to switch off automatic processing Complaints “xia2 is too slow!” Also: warned of impending Pilatus 6M

4. Automated Processing at Diamond Wrote fast_dp – took experience from coding xia2 and fact XDS will work in parallel on a cluster Typically took <= 2 minutes for ADSC data set When Pilatus arrived it took about the same time with 5-10 x as many images Which gets us to here…

5. Before the Pilatus Upgrade Phase 1 MX beamlines had ADSC Q315 detectors, typical readout time around 1s With typical exposure time would get 20 – 30 images (10 – 15 degrees) per minute 180 degree data set gave you time for (a cup of) tea – long data sets gave time for a meal Manual data processing could keep up with collection

6. After the Pilatus Upgrade Steady data collection speed will give 180 degrees of data in 3 minutes – much faster is possible (less than 1 minute) Fast sample changer much more important – can now change samples in ~ 40s Possible to record 12 – 15 data sets / hour Throughput potentially more than doubled

7. What does this mean? Keeping up with data collection manually close to impossible Pushes pressure on downstream analysis even with automated data processing fast_dp is now critical to get timely results Databases more important for tracking results No longer will you have time for a cup of tea

8. A sign of the times…

9. What else does this mean? Short shifts / remote access become useful (Dave will talk about this later) Speculative data collection now more sensible – if you are not sure whether to collect or no You need to bring a bigger hard drive

10. Current Capabilities (on MX) Per-image analysis fast_dp – get feedback on your data collection within 2 minutes of the experiment xia2 – more comprehensive data processing fast_ep – based on fast_dp output, try experimental phasing dimple – based on fast_dp output, try searching for ligands

11. Per image analysis

13. ------------------------------------------------------- Low resolution 28.89 28.89 1.36 High resolution 1.33 5.95 1.33 Rmerge 0.061 0.024 0.438 I/sigma 13.40 46.30 1.40 Completeness 99.4 98.9 94.5 Multiplicity 5.2 5.0 2.6 Anom. Completeness 95.2 98.9 67.8 Anom. Multiplicity 2.6 3.1 1.1 Anom. Correlation 99.9 99.9 73.1 Nrefl 308449 3996 10729 Nunique 59097 800 4081 Mid-slope 1.032 dF/F 0.077 dI/sig(dI) 0.860 ------------------------------------------------------- Merging point group: P 4 2 2 Unit cell: 57.78 57.78 150.01 90.00 90.00 90.00 Processing took 00h 01m 26s (86 s) [308449 reflections]

18. But not just data processing Collection of screening images will result in strategy calculations Fluorescence scans are analyzed automatically

19. In summary Merging statistics from quick (but reasonable) processing in ~ 2 minutes Maps possible within ~ 3 – 4 minutes Automatic strategies can guide data collection Everything tracked in the database

20. Future developments Better handling of weak data / tiny crystals Room temperature / in situ data collection Pushing algorithm development …

21. Differences for Chemical Crystallography All sets consist of multiple sweeps Indexing harder as data sparse – for strategy / screening and processing Scaling more important due to absorption effects (normally) Many more spacegroups to consider Strategies more complex Downstream analysis perhaps more tractable

22. Benefits from automated analysis Close to real-time feedback on data collection Allows you to focus on experimental results not driving GUI’s (for processing)

23. Trouble for the users Data collection less cosy – no time for tea! no time to inspect every image! not enough time to process data by hand… Need to bring more samples (this surprised MX users for a while) You need to be more organized You need a bigger hard drive

24. Upshot… you will get