Single crystal X-ray diffraction HPC-based systems

Customise your single crystal X-ray diffractometer

XtaLAB Synergy Custom

The XtaLAB Synergy Custom is the fully flexible single crystal X-ray diffractometer for laboratories requiring a bespoke solution for their unique crystallography applications. As its name suggests, you are able to customize to your own design, a system using a range of high quality components dedicated for single crystal X-ray diffraction.

Configuration

The XtaLAB Synergy Custom is where you will find Rigaku’s highest flux FR-X microfocus source delivering 2.5 times higher flux compared to the MicroMax-007 HF rotating anode X-ray generator. It may be configured to be dual port to accommodate a second X-ray diffractometer, perfect for high-throughput laboratories. It is possible to configure your system with any of Rigaku’s X-ray sources, from micro­focus sealed tubes to rotating anodes, to give the ultimate in flexibility.

XtaLAB Synergy Custom systems can be configured with the popular and reliable four-circle kappa goniometer which is compatible with a wide range of detectors including the HyPix-6000HE and other Hybrid Photon Counting (HPC) X-ray detectors e.g. PILATUS and EIGER detectors.

HPC X-ray detectors are close to an ideal detector for a number of reasons:

  • Photon counting detectors that directly detect X-ray photons without the need the intermediate step of converting X-ray photons to light with a phosphor
  • High dynamic range and fast readout speed
  • Extremely low noise
  • An ideal point spread function of a single pixel

These combined features, along with shutterless data collection, means that you can collect more accurate data faster. As a result, the XtaLAB Synergy Custom single crystal x-ray diffractometer offers outstanding performance for your diffraction experiments.

Select your accessories for the XtaLAB Synergy Custom diffractometer, including the automated sample changing robot, the ACTOR or the XtalCheck for in-situ screening of macromolecules. The extra space around the goniometer enables tools such as a dewar or a microscope to be brought close into the goniometer for speedy mounting of samples.

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Features

  • Build your own bespoke diffractometer to your specification
  • Flexible system that can be upgraded
  • Compatible with the highest-flux X-ray sources
  • Uses CrysAlisPro software

Benefits:

  • Design an optimal system to suit your crystallographic needs
  • Expand your system as your research output increases or takes a new direction
  • Reduce the need for synchrotron visits by using the brightest home-lab source
  • Familiar software that is easy to use


HyPix-6000HE: Hybrid photon counting detector


detector
Rigaku Oxford Diffraction now offers the HyPix-6000HE Hybrid Photon Counting (HPC) detector. Like all HPCs, the HyPix-6000HE offers direct X-ray photon counting, single pixel point spread function and extremely low noise. The HyPix-6000HE HPC offers a small pixel size of 100 microns, which allows you to better resolve reflections for long unit cells as well as improving reflection profile analysis. The HyPix-6000HE has a high frame rate of 100 Hz, as well as a unique Zero Dead Time mode providing the ultimate in error-free shutterless data collection.
Detector   HyPix-6000HE
Active area   77.5 mm x 80.0 mm
Dynamic quantum efficiency (Cu-Kα) > 98%
Dynamic range 31-bits
Counting rate per pixel 1 x 10⁶ X-ray photons/sec
Readout speed 2.5 fps in ZeroDeadTime mode
Maximum frame rate 100 Hz
Point-spread function 1 pixel
Cooling Air-cooled
Humidity control Not required
Pixel size 100 μm x 100 μm

 


PILATUS3 R 200K: Low maintenance, direct photon counting detector


detector
The PILATUS3 R 200K is a hybrid photon counting (HPC) detector designed to achieve the best possible data quality for diffraction experiments. HPC detectors are direct-detection, single-photon counting devices that have essentially no noise and high sensitivity. Moreover, the high dynamic range excellent DQE characteristics for the PILATUS3 R 200K means that they it is well suited for accurately measuring weak reflections alongside very strong reflections - overload corrections and separate scans for weak and strong data are not necessary. The readout time for the PILATUS3 R 200K is 7 msec readout speed, making it capable of true shutterless data collection, thus removing errors associated with shutter open/close and goniometer start/stop events. HPC detectors have revolutionized the way data are collected at synchrotrons and the PILATUS3 R detectors bring those same capabilities to collect the best possible data at home.
Detector   PILATUS3 R 200K
Active area   83.8 mm x 70.0 mm
Sensor Reverse-biased silicon diode array
Dynamic quantum efficiency (Cu-Kα; Mo-Kα) > 98%; > 76%
Dynamic range 20-bits
Counting rate per pixel 2 x 10⁶ X-ray photons/sec
Readout speed 7 msec
Maximum frame rate 20 Hz
Point-spread function 1 pixel
Cooling Air-cooled
Humidity control Nitrogen or dry air flow
Pixel size 172 μm x 172 μm


PILATUS3 R 300K: Direct photon counting detector with larger active area


detector
The PILATUS3 R 300K is a hybrid photon counting (HPC) detector that is desirable by labs who desire the benefits offered by PILATUS detectors combined with 4-circle goniometers, but prefer a larger active area. HPC detectors are direct-detection, single-photon counting devices that have essentially no noise and high sensitivity. Moreover, the high dynamic range excellent DQE characteristics for the PILATUS3 R 300K means that they it is well suited for accurately measuring weak reflections alongside very strong reflections - overload corrections and separate scans for weak and strong data are not necessary. The readout time for the PILATUS3 R 300K is 7 msec readout speed, making it capable of true shutterless data collection, thus removing errors associated with shutter open/close and goniometer start/stop events. HPC detectors have revolutionized the way data are collected at synchrotrons and the PILATUS3 R detectors bring those same capabilities to collect the best possible data at home.
Detector   PILATUS3 R 300K
Active area   83.8 mm x 106.5 mm
Sensor Reverse-biased silicon diode array
Dynamic quantum efficiency (Cu-Kα; Mo-Kα) > 98%; > 76%
Dynamic range 20-bits
Counting rate per pixel 1 x 10⁷ X-ray photons/sec
Readout speed 7 msec
Maximum frame rate 20 Hz
Point-spread function 1 pixel
Cooling Water-cooled
Humidity control Nitrogen or dry air flow
Pixel size 172 μm x 172 μm


EIGER R 4M: Large format HPC detector


hypix
The EIGER R 4M is a new generation of hybrid photon counting (HPC) detector that combines exceptional data collection efficiency and resolving power with an active area rivaling that of CCDs and imaging plate detectors. HPC detectors are direct-detection, single-photon counting devices that have essentially no noise and high sensitivity. The EIGER R series is the latest generation of HPC detectors that feature auto-summation, which extends their digital counting ability up to 32-bits, or more than 4.2 billion counts, per pixel. Moreover, the EIGER R 4M delivers these high count rates with continuous readout, achieving duty cycles greater than 99%. The EIGER R 4M detector have small (75 μm) pixels with a single pixel point spread function to provide superior resolving power for reflections from samples with long unit cells, like macromolecules. In general, one can collect at sample-to-detector distances that are 20 - 30% shorter than those used for CCDs or PILATUS detectors. With this state of the art EIGER R 4M detector, you can unlock the true potential of your laboratory instrument.
Detector   EIGER R 4M
Active area   155.2 mm x 162.5 mm
Sensor Reverse-biased silicon diode array
Dynamic quantum efficiency (Cu-Kα) > 98%
Dynamic range 32-bits
Maximum count rate 5 x 10⁸ X-ray photons/sec
Readout speed Continuous readout, 10 μsec, duty cycle > 99%
Maximum frame rate 5 Hz
Point-spread function 1 pixel
Cooling Water cooled
Humidity control Nitrogen or dry air flow
Pixel size 75 μm x 75 μm

XtaLAB PRO accessories

Description
ACTOR

ACTOR is a proven commercial solution for automating routine crystal screening and data collection at both synchrotron beam lines and home laboratories. Compatible with almost any goniometer and detector combination, the ACTOR eliminates much of the physical handling of samples required during crystal screening and data collection.

ACTOR
Oxford Cryo 800

The Oxford Cryostream Cooler: The 800 Series Cryostream is the most robust, efficient and user-friendly liquid nitrogen based low temperature system available today. Specific features include a superior laminar flow system, meaning virtually zero risk of icing, extremely quiet running and a fast-start system resulting in a cool-down time to 100K of just 20 minutes.

Oxford Cryo 800

CrysAlisPro v40

Now with full 64 bit compatibility!

Rigaku Oxford Diffraction single crystal X-ray diffractometers 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.

CrysAlisPro logo

The latest release, CrysAlisPro v.40, is now fully 64 bit compatible and ready for the future. 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. Moving to 64 bit gives applications access to more memory, enabling the handling of these very large image sizes and data sets.

Expanded support for older Rigaku instrumentation and third party hardware is also in this release.

See below for other new software features that have recently been introduced.

How to get CrysAlisPro

The software is freely available for users of Rigaku Oxford Diffraction single crystal X-ray instruments and can be downloaded from our forum. Please register at http://www.rigakuxrayforum.com. Any queries related to the software may be answered on the forum.

CrysAlisPro: Seamless from start to finish

CrysAlisPro combines automated crystal screening, the fastest and most accurate strategy software available, concurrent data reduction and automatic small molecule structure solution. Visual feedback is provided for each step with clear, color-coded guidance so that both novices and experts can collect high-quality data in the shortest time possible.

CrysAlisPro is built on a command line interface and the GUI retains full manual control options for those that want them. It is your choice how to analyse your data.

CrysAlisPro processes data using sophisticated algorithms to provide the highest quality data. As technology or approaches change, our software team incorporates these to further advance data analysis and processing.

CrysAlisPro screen
Processing of challenging and non-standard data collections

CrysAlisPro Ewald3D

CrysAlisPro contains a comprehensive and highly effective range of tools for tackling a wide range of samples from easy to challenging, and non-standard crystal samples. For example, EwaldExplorer and Ewald 3D (NEW!) easily identify effects, problems or artifacts in difficult or problematic datasets.

Ewald3D allows visualization of measured reciprocal space in 3-dimensions and in an undistorted way. Identifying diffuse scatter, modulation, subtle twinning, or incorrect instrument models is quick and easy with this brand new feature.

Supporting a range of crystallographic setups and applications

In addition to standard data collection routines, CrysAlisPro contains tools for working with non-standard experimental setups and sample types, including:

  • High pressure data collections
  • Variable temperature and multi-wavelength experiments
  • Powder experiments (data collection and processing)
  • Automatic screening or full data collections of several in situ protein crystals
  • Highly absorbing samples
  • Up to 8-fold twinned samples
  • Charge density measurements
  • Absolute structure determination
Software Compatibility

Exporting frames or data from CrysAlisPro into suitable alternative formats such as mosFLM, XDS, Denzo (HKL 2000) or another Esperanto format is easily achieved. Use CrysAlisPro’s data collection strategy to achieve the best data coverage in the quickest possible time and then automatically output into HKLF format for small molecule datasets or into the MTZ format for protein datasets.

CrysAlisPro is used by numerous research groups to process their synchrotron data. Our software is capable of importing data from several different detector types; known or unknown.


AutoChem

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.

CrysAlisPro flow

University of Manchester

Dr Christopher Muryn (Head of Research Instrumentation, School of Chemistry) and his colleagues in the University of Manchester, UK, describe their experience with the powerful new FR-X dual port (dual wavelength) rotating anode single crystal X-ray diffractometer system that was installed in early 2017.

Muryn lab
Drs. Christopher Muryn, Inigo Vitorica-Yrezabal and George Whitehead

The FR-X DW system was purchased as a major enhancement to the existing suite of X-ray instrumentation in the University of Manchester: to make a much higher proportion of new materials amenable to in-house study and to considerably improve the throughput of crystal samples through the X-ray Crystallography facility.

The principal reasons for purchasing the new diffractometer were as follows:

  1. To collect data on extremely weakly diffracting crystal samples that were impossible with the existing instrumentation.
  2. To collect significantly better quality and higher resolution data
  3. To collect data significantly more speedily: considerably improving crystal sample throughput, and with this maximizing the impact, value and accessibility of X-ray crystallography throughout the University and with collaboration partners.

As Dr. Muryn and the team in Manchester report that the workflow of the X-ray Crystallography service has changed dramatically since acquiring the FR-X DW instrument:

“The new instrument has totally changed the workflow of the X-ray service making it more efficient and expanding the frontiers of what we are capable of doing in a laboratory. It has opened up the ability to perform quick sample screening with a structure through the use of “What is this?” to the ability of collecting data from samples what were previously unmeasurable. The dual wavelength capability brings the speed advantages from Mo collections from better diffracting samples to being able to collect very poorly diffracting samples by employing copper radiation.

The instrument has also optimised our synchrotron usage through sample screening/collection before scheduled synchrotron time. We are also now able to analyse samples that were absolutely impossible for us without the use of a synchrotron source.”

Some of the important features highlighted include:

  1. High intensity source with low background detector combined with the variable divergence slits allows collection of high quality powder data.
  2. The flexibility and very straightforward change of X-ray wavelength.

The general advice of the University of Manchester Crystallography team to anyone considering the purchase of an ultra-high capability X-ray diffractometer system would be ‘Yes, go for it.’:

“It allows data to be collected on crystal samples that would normally require synchrotron time to be collected in-house. The very high throughput on normal lab samples and the comparative quality of data for the quick collections means very high quality data can be collected quickly. If money can be found to equip both ports from the X-ray generator you can obtain two incredible single crystal diffractometers. Or Single/Powder or Single/SAXS”

In conclusion, Dr. Muryn added the following when asked about his experience of working with Rigaku Oxford Diffraction:

“Support is readily available. It is nice to be able to work closely with the software development staff to improve features of the software and the experimental process.”

ELement ANalyzer

Elemental analysis attachment for single crystals

The ELement ANalyzer is a state-of-the-art attachment that allows us to obtain qualitative information on elements in a single crystal at the same time as X-ray diffraction data collection for a single crystal structural analysis. By measuring the X-ray fluorescence spectrum emitted during X-ray diffraction experiments with the ELement ANalyzer, it becomes possible to perform elemental analysis on a single grain of crystal. The ELement ANalyzer can be used for confirmation the presence of central metal(s) in a mononuclear or polynuclear complex or solvent in a crystal for small molecule X-ray crystallography. There is a broad range of possible applications of the ELement ANalyzer in scientific fields.
ELAL Figure 1

Determine the presence and type of central metal in a metal complex

ELAL Figure 2

Confirmation of counter ion exchange

ELAL Figure 3

Evaluation of heavy atom derivative

ELAL Figure 4


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