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.
|Sample size||0.40 × 0.32 × 0.28 mm|
|Lattice constants|| a = 8.9963(6) Å
b = 9.013(5) Å
c = 10.053(6) Å
β = 111.529(8)°
V = 757.9(8) Å³
Z = 4
|Measurement time||2 hours 7 minutes|
|Sample||Potassium tetrachloroplatinate (II)|
|Sample size||0.18 × 0.18 × 0.18 mm|
|Lattice constants||a = 6.995(10) Å c = 4.131(6) Å V = 202.1(5) Å³ Z = 16|
|Measurement time||1 hour 27 minutes|
|Sample size||0.25 × 0.13 × 0.12 mm|
|Lattice constants||a = 8.99700(6) Å b = 12.3300(9) Å c = 23.8100(17) Å V = 2633.4(3) Å³ Z = 4|
|Measurement time||5 hours 30 minutes|