Rigaku Oxford Diffraction systems come complete with CrysAlisPro, our user-inspired data collection and data processing software for small molecule and protein crystallography. Designed around an easy-to-use graphical user interface, CrysAlisPro can be operated under fully automatic, semi-automatic or manual control.
At the heart of CrysAlisPro are the automatic crystal screening, data collection and strategy modules. For a typical crystal, a short pre-experiment lasting less than five minutes is recorded to evaluate crystal quality. From the first frame, CrysAlisPro automatically evaluates the crystal quality and provides the user with information regarding the unit cell, intensity estimation by resolution range and suggested frame exposure times for the full data collection. Additionally, CellCheckCSD (developed with the Cambridge Crystallographic Data Center) helps prevent the collection of known structures by automatically screening the CSD for unit cell matches.
CrysAlisPro's sophisticated strategy software automatically calculates the optimal conditions for fast, high quality, complete data collection. All strategies are rapidly calculated based on the specific crystal orientation and unit cell. The user has complete control to optimize the strategy for a wide variety of targets including multiplicity, time and resolution. Strategy calculations are extremely fast and efficient, allowing the user to quickly adapt the data collection conditions for a variety of experiment types, with both Mo and Cu radiation.
Data reduction and processing initialize automatically with the start of data collection and employ intelligent routines which tune the parameters to give the best data quality. Processed data are accompanied by real time on-screen feedback of data quality and completeness. CrysAlisPro is programmed for multi-core data processing, meaning rapid results even from the largest data sets.
Use CrysAlisPro to import and process frames from synchrotrons and other detector formats. Data is automatically output in HKLF format and quick links interface directly to Olex2, CRYSTALS, WinGX and Jana (for use of SHELX, SIR, Superflip and other programs, where installed). Data files are also easily exported for use in third party data reduction packages including MOSFLM, DENZO and XDS.
How to get CrysAlisPro
The software is freely available to users of Rigaku Oxford Diffraction systems and can be downloaded from our forum. Please register at www.rigakuxrayforum.com. Any queries related to the software may be answered on the forum.
We welcome user feedback and CrysAlisPro is frequently updated with new features inspired by users. In this way, our software is continually improving so that your system always provides data of the highest quality. Visit our forum for more information.
AutoChem can work with or without a chemical formula, intelligently using multiple solution programs and typically requiring only partial completeness to solve routine structures. In more difficult cases, AutoChem will make attempts in multiple space groups. A number of refinement options are available; atoms are modeled anisotropically where the data supports it and hydrogen atoms are included in calculated geometric positions. The structure is then re-labeled and refined to completion before a final structure report is generated.
CrysAlisPro displays the structure and key refinement parameters, and provides a link to a full Rigaku Oxford Diffractions edition of Olex2 complete with AutoChem plug-in which can be launched at any time. Here the user can review all aspects of the refinement, step back to any stage of the process and apply changes as necessary.
An experiment was performed with a crystal of diaminomaleonitrile using the Silva and the Atlas S2 CCD detector. The predicted experiment time was 54 hours when using correlated 200 second exposure times. However, due to the intelligent measurement system of all S2 CCDs any frames with overloaded reflections were automatically re-measured at ¼ of the exposure time, and the binning mode was switched from 4x4 high gain mode to 1x1 standard gain mode. This method utilises the highest detectivity mode of the detector for the weakest reflections at high angle, whilst making sure no information is lost by switching to the highest dynamic range mode for the brightest reflections. This way it is possible to collect strong and weak reflections in the same image, and maintain high data quality. In this case, because the exposure time was intentionally set to be longer than necessary, 267/458 frames were automatically re-measured. This increased the experiment time by less than 10%, by only re-measuring individual images that contained overloaded reflections without adding extra runs to the experiment.
|Experiment time (hrs)||59|
|Correlated exposure time (s)||200|
|Rint (∞ – 0.4 Å)||0.055|
|Rint (∞ – 0.8 Å)||0.020|
|I/σ (∞ – 0.4 Å)||8.7|
|I/σ (∞ – 0.8 Å)||29.6|
|Mo (μ = 20 mm⁻¹)||Ag (μ = 11 mm⁻¹)|
|Exposure Time per frame (s)||20||40|
|Small sample crystal (encapsulated in glue) with approx. dimensions 0.044 x 0.059 x 0.102 mm|
Data collection parameters for Mo and Cu data sets
ResultsUsing an average I/s of 2 as an indication of the diffraction limit, the copper data set diffracts beyond the intended target of 0.84 A° whilst the molybdenum dataset only reaches approximately 1.06 A°. The effect of this carried across to other data quality indicators such as Rint and the conventional R-factor (R1).
Structure of N-hexyl-1,8-naphthalimide
Data quality indicators from 1 hour data sets