User-Inspired Software for Single Crystal X-ray Diffractometers

Single crystal X-ray diffraction data collection and processing software

When it comes to using your diffractometer, the control software is of paramount importance. CrysAlisPro simplifies your interaction with the diffractometer hardware giving you a user-friendly interface. Whether you have the latest cutting-edge rotating anode system, the compact, yet powerful XtaLAB mini II or the new XtaLAB Synergy-ED electron diffractometer, CrysAlisPro offers a consistent, user-inspired interface so you don’t need to worry about anything except the science. 

CrysAlisᴾʳᵒ Overview

For beginners, CrysAlisPro makes life easy. Get your crystal mounted properly with help from our centering assistant, and from there arrive at a publishable structure in as few as three clicks*. Color-coded feedback along the way helps you understand what is good and bad about your crystal so you can learn as you operate your diffractometer. Our Structure Explorer module provides an easy way to adjust your structure should there be any issues and its checklist feature indicates any issues with your structure with guidelines and solutions offered.

For experts, CrysAlisPro gives you the control you want. Manually advance through every step of the experiment, from peak hunting, unit cell finding and lattice selection right through to absorption correction and scaling. Sensible defaults and intelligent decision-making mean that at any time, you can let CrysAlisPro make the decisions for you so you can spend your time and effort on problems that interest you. Advanced tools like the Ewald3D viewer let you visualize your diffraction pattern in three dimensions so you can instantly spot problems like poor crystallinity, twinning or modulation. There is even a command line interface enabling the highest level of control and scripting of repetitive tasks.

Whether you are a beginner or an expert, CrysAlisPro uses the latest crystallographic algorithms and computing advances like image processing to give you the best data quality in the easiest way possible.

* Depending on sample quality

A modern software package for modern computers

CrysAlisPro supports small molecule (CrysAlisPro SM) macromolecular (CrysAlisPro PX) and electron diffraction (CrysAlisPro ED) workflows and can be operated under fully automatic, semi-automatic or manual control. CrysAlisPro is also 64-bit to take full advantage of modern computer hardware. As modern diffractometers increase in performance and speed, your experiments generate bigger and bigger images and datasets. Additionally, supporting large detectors with very high pixel counts, such as those more commonly found at synchrotrons, requires large amounts of memory. A 64-bit application can access over 4 billion times the memory compared to 32-bit, which means handling extremely large image sizes and data sets is no longer a software problem.

CrysAlisPro also takes advantage of modern multi-core processors by including new multithreaded approaches to problems like peak hunting or data processing. Multithreading breaks big problems into smaller pieces and works on them in parallel to get results faster and let you make decisions sooner.

As the Rigaku Oxford Diffraction family of instruments and devices grows, so does CrysAlisPro, with support for more hardware than ever including our new robotic devices like the XtaLAB Synergy Flow, the Intelligent Goniometer Head (IGH) and the XtalCheck-S.

Processing of challenging and non-standard data collections

Our user community represent a diverse group of crystallographers with different research interests. As a result, CrysAlisPro offers tools and workflows tailored to their needs. For example, our high-pressure pre-experiment preconditions strategy for data collection and processing to automatically account for features and artefacts of the high-pressure experiment like diffraction pattern shading and high intensity diamond reflections. CrysAlisPro also handles incommensurate data processing and processing of data from quasicrystals with ease, along with data collection features and processing techniques for many other techniques.

Software Compatibility


We believe CrysAlisPro is the best crystallographic software available and that’s why we offer the ability to import data from other sources; e.g., synchrotrons. Our software is capable of importing data from several different detector types, known or unknown. Use the power and ease of use of CrysAlisPro to get better results from data collected elsewhere.


We also know that some groups have established workflows for data analysis and archiving that rely on other software packages; consequently export to formats such as mosFLM, XDS, HKL is easily achieved. Use CrysAlisPro to collect data and then automatically output into frames compatible with other software. CrysAlisPro also prepares input for external programs like Olex2, CCP4, and Jana2020 to streamline your post-CrysAlisPro workflow and make it easier to keep files properly synchronized.


AutoChem is the ultimate productivity tool for small molecule chemists, offering fast, fully automatic structure solution and refinement during data collection. Developed in collaboration with OlexSys Ltd (Durham University, UK), AutoChem works in conjunction with Olex2 where more advanced structure solution and refinement functionality exists. AutoChem is seamlessly integrated within CrysAlisPro and forms an integral part of our ‘What is this?’ feature. The ‘What is this?’ feature gives you structures in seconds and ensures you are not wasting time collecting full datasets on known samples or starting materials. It is an alternative pre-experiment option, which is used to plan your full data collections using structural information in addition to diffraction statistics. AutoChem now features workflows for the Crystalline Sponge Method (CSM) and improved support for electron diffraction data.

See the article "What is This?" A Structure Analysis Tool for Rapid and Automated Solution of Small Molecule Structures by Takashi Matsumoto, Akihito Yamano, Takashi Sato, Joseph D. Ferrara, Fraser White and Mathias Meyer in Journal of Chemical Crystallography.

CrysAlisᴾʳᵒ Videos

CrysAlisᴾʳᵒ Specifications

Technique Single crystal X-ray diffraction software
Benefit Software for single crystal X-ray data collection and processing
Technology Software for MS Windows OS
Attributes Software with advanced features for collecting and integrating X-ray diffraction data from single crystals
Options AutoChem
Computer 32- or 64-bit compatible

CrysAlisᴾʳᵒ Application Notes

The following application notes are relevant to this product

CrysAlisᴾʳᵒ Resources


How to Set Up Variable Temperature Experiments in CrysAlisᴾʳᵒ Watch the Recording
Separating Multiple Diffraction Patterns in CrysAlisᴾʳᵒ Watch the Recording
Importing and Processing a PX Synchrotron Data Set with CrysAlisᴾʳᵒ Watch the Recording
CrysAlisᴾʳᵒ Simulator for Crystallography Teaching Watch the Recording
Sample Screening, Strategy Calculation and Data Collection in CrysAlisᴾʳᵒ Watch the Recording
Micro XRD with a Single Crystal Diffractometer Watch the Recording
Processing of a Twinned Data Set in CrysAlisᴾʳᵒ and Structure Solution in Olex² Watch the Recording
CrysAlisᴾʳᵒ 40: 64-bit, Synergy, HyPix-Arc 150°, AutoChem4.0, Ewald 3D Watch the Recording
Processing a PX data set with CrysAlisᴾʳᵒ Watch the Recording

Rigaku Journal articles

adobe 3D viewer for diffraction space - Ewald3D Read the Article
adobe CrysAlisPro Single crystal diffraction software Read the Article


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  • What might have started out as one of the usual diffractometer control programs, has evolved into an indispensable tool, which has the ability to obtain very good data, or better, from some of the most challenging samples.
    Read more
    Tony Linden
    University of Zurich
  • Such is the quality of of CrysAlisᴾʳᵒ that it has allowed us to complement studies carried out on synchrotrons and even determine the existence of new crystalline phases not previously detected
    Read more
    Javier González Platas
    Universidad de La Laguna

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