Data Processing With The Pros


This website accompanies session 08.15, "Data Processing With The Pros" co-chaired by Edward Collins and Andrew Torelli at the 2011 ACA Meeting in New Orleans. In this session, the authors of popular X-ray crystallographic data processing programs, autoPROC, CrystalClear, HKL-2000, iMosflm, PROTEUM2 and XDS, will demonstrate the use of their software handling a dataset exhibiting a different challenge of "typical difficulty".


The target audience is novice to advanced-intermediate X-ray crystallographers. The goal is to educate users not only in how to properly handle each "dataset scenario", but also empower users with the knowledge of how to properly use additional/alternative data processing software packages that they might not have used before.

Software and Data

Follow the links at the left to find the example datasets and the software that will be showcased during the session. The datasets were chosen to be representative of common data processing challenges, e.g. weak anomalous signal, radiation damage, etc. We expect these datasets to be "tough, but workable." For each dataset, the original data (diffraction images) are available for download as well as the processed data files, log files and a list of instructions provided by each of the authors using their software. Finally, the output from SFCheck generated for the output files from each program is available as an "apples-to-apples" comparison.

Your Role

You are encouraged to download the original diffraction images for each "dataset scenario". Try processing them on your own using the different software (available from link at left). You can then compare your results/method with those of the software authors and be prepared to ask questions during the session at the ACA meeting. Remember, your feedback is valuable to the authors! Please let them know what could be improved. If you have trouble with this website, please e-mail Andy Torelli (att29 at cornell dot edu).


This venture would not be possible without the considerable efforts of several people and generous funding from both the ACA and our corporate sponsors. We are grateful for their help. We are specifically indebted to James Holton for providing extensive logistical support, helpful discussions, generating several datasets exhibiting the pathologies we desired for the tutorials (produced using his MLFSOM software) and also for providing the output from his own data processing program Elves for comparison. We also thank Clemens Vonrhein (autoPROC), James Pflugrath (CrystalClear), Wladek Minor (HKL-2000), Harry Powell (iMosflm), Matt Benning (PROTEUM2) and Kay Diederichs (XDS), the speaker/authors who diligently processed each of the datasets and generated documents describing their methods/use of the software. Also, a special thanks to John Rose, Zbigniew Dauter, Juergen Bosch, Wladek Minor, Kay Diederichs and Matt Benning for providing example datasets. Finally, we thank our generous sponsors, the American Crystallographic Association, ADSC, Bruker, Dectris, Global Phasing, Rayonix and Rigaku, whose support of these sessions was essential to bring in the speakers and provide lunch between the sessions. Finally, thanks to Alyssa Crick for her graphic design work.