SuperNova SI-2498.indd
Contents
1. Europe UK 44 0 1865 291600 North America 1 880 227 97 0 a Latin America 1 880 227 9770 Oa E EAG Asia Pacific Hong Kong 8527 3197 7777 Power 230 110 V switchable 10 16 A fuse protected For other sales offices and dealers throughout the world please visit where required 2 l min flow required 3 5 bar gauge our website at www agilent com chem contactus Ar 10 20 C range drain required Relative Humidity lt 80 non condensing Weight loading Able to bear system weight of 300 kg Temperature 18 23 C This information is subject to change without notice Agilent Technologies Inc 2010 Printed in U S A December 7 2010 SI 2498 Please refer to the system user manual for the most up to date and complete requirements The Measure of Confidence ee Agilent Technologies2. SuperNova DRIVING X RAY INNOVATION The Measure of Confidence a Agilent Technologies The Fastest Most Intense Dual Wavelength Small Molecule System The SuperNova from Agilent Technologies is the fastest most intense dual wavelength X ray diffraction system available today Our latest generation dual wavelength system the SuperNova builds upon the success of Agilent s Gemini the world s first dual wavelength diffractometer The SuperNova brings together Agilent s specially developed high intensity molybdenum X ray micro focus source the Mova and the world s best selling high intensity copper X ray micro focus source the Nova Co mounted on a single diffractometer platform alongside the fastest highest performance CCD detectors the SuperNova s X ray sources provide up to 4x the intensity of traditional sealed tube systems and up to 3x the intensity of a SkW rotating anode Together this combination of high intensity and fast CCD enables fast data collection in both Mo and Cu experiments The fastest most advanced diffractometer the SuperNova Is easy to use and fully automated from data collection through data reduction and processing to structure solution and refinement using Agilent s AutoChem software The SuperNova is the ideal diffractometer for both modern crystallographic research and leading analytical service laboratories Of the highest performance and versatility the SuperN
3. s Atlas and Eos detectors the duty cycle is only 0 28 sec in 512 x 512 pixel mode which is only 0 13 sec longer than the chip read out time making Agilent s CCDs the fastest CCD detectors currently available Eos CCD Atlas CCD Atlas CCD redundant 1 10 100 1000 10000 Comparison of Detective Quantum Efficiency DQE Sensitivity The ability to measure signal reflections above background Is the Detective Quantum Efficiency DOE of the detector As indicated by the plot of DOE versus the number of X ray photons in a reflection Agilent CCD detectors have a high DOE ranging from 0 6 to 0 85 where the limit is 1 0 depending on strength of signal and thus deliver outstanding sensitivity when measuring both strong and weak signals Gain The conversion rate of X ray photons to electrons is referred to as gain Generally speaking the larger the gain figure the better as this indicates a greater conversion of X ray photons to electrons by the CCD The Agilent Eos and Atlas with Mo gains of 330 and 180 e X ray respectively are the highest currently available Precision This relates to the precision of conversion of every X ray image to a digital signal Every image and every signal within that image is broken down into blocks of data bits The greater the number of hard wired bits not software the greater the number of blocks the data is digitised into and as a result the higher the precision of
4. CrysAlis software providing real time structure solution and refinement during data collection Since its launch in 2006 CrysAlis has provided automatic data collection and concurrent data reduction Now using AutoChem CrysAlis completes the crystal structure determination AutoChem runs continuously throughout data collection providing the user with visual feedback within the main CrysAlis GUI This feedback is presented in the form of an interactive 2 D model of the crystal structure alongside key refinement results including R factor Goodness of fit and absolute structure parameter Should the user wish to review the structure more closely or to control aspects of the structure solution a full version of OLEX2 complete with AutoChem plugin can be launched at any time from within CrysAlis Using OLEX2 the user is able to review all aspects of the refinement step back to any stage of the process and apply changes as necessary For standard crystal structures AutoChem dramatically speeds up the process of structure solution refinement and report generation Developed using gt 2000 structures AutoChem determined the majority of the tested routine structures in under 15 sec from solution to final report Reon 3 An intelligent programme i Launch AutoChem selects the best method of structure solution be it Patterson direct methods or charge flipping Using the speed and power of SMTBX based refinement as
5. standard but with options for SHELX AutoChem refines the structure accurately assigning atom types based on geometry Atoms are modelled anisotropically where the data supports It and hydrogen aS Pro Crysau atoms are included in calculated Agilent Technologies geometric positions The structure AutoChem Software is then re labelled and refined to completion before a final html based structure report is generated e Fully automated structure solution refinement and report generation e Fully integrated with data collection software e Developed using gt 2000 structures e Majority of routine tested structures completed in under 15 sec e Full user interaction and intervention possible at anytime e AutoChem is exclusive to Agilent Technologies 0 10 20 30 40 50 60 70 80 90 Non Hydrogen Atoms in the Asymmetric Unit Time for routine structure solution and refinement based on recent trials gt CECDD9NDO O O09 O OO9O O O O man DE Poneman enana mn oer fi Gaynere cent CrysAlis with integrated AutoChem feedback panel Developed at Durham University in collaboration with CCTBX SuperNova Technical Specifications Suggested system layout in mm 110 230 v 110 230 v water supply water out ay Option Electronics Keyboard Table SuperNova 1000 For more information on Agilent Technologies X ray Products please contact us at XRDsales agilent com
6. f the detector electronics and the dark current noise The dark current is typically insignificantly low and for routine small molecule crystallography where exposure times are considerably lt 20 min the dark current is so low it can be ignored The noise of the detector then relates purely to the read noise and electronic noise All Agilent detectors are built around low noise CCD chips and are optimised for very low noise electronics CrysAlis Software The SuperNova comes complete with CrysAlis Agilent s intelligent data collection and data processing software for small molecule and protein crystallography Designed around an easy to use graphical user interface CrysAlis can be operated under fully automatic semi automatic or completely manual control Automatic crystal screening At the heart of CrysAlis are the automatic crystal screening data collection and strategy software modules For a typical crystal a short pre experiment lasting less than 5 minutes Is recorded to evaluate the crystal quality From the first frame of data CrysAlis 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 Fastest Strategy software Following the pre experiment the sophisticated CrysAlis strategy software automatically calculates the optimal conditions for fas
7. k X ray sources the optional sample cooling device top and the Atlas CCD right Service Extended Absorbing Absolute Inorganics materials structure Charge Twinning Quasi crystals High electron density pressure Macro molecules mensurate Small weak crystals pees diffraction Protein The System Compact and Self Contained At 0 5 m the SuperNova has the most compact footprint of any modern CCD diffractometer Entirely self contained within a strikingly designed radiation proof and fully interlocked safety protection enclosure the SuperNova comes complete with monitor and keyboard table and requires only an electricity supply and network connection if available Housed atop the system and behind a lead doped radiation protection window the 4 circle kappa goniometer Is illuminated by cool LED lighting which can be operated via switches on the system s front panel or remotely via software control Easy Sample Mounting Sample mounting and alignment on the SuperNova Is quick and easy using a dedicated video microscope of 120x magnification and sample illumination provided by focusing LEDs mounted astride the system beam stop A software enabled sample alignment assistant is built into Agilent s CrysAlis software making crystal mounting even easier Based on the original Gemini design the SuperNova s dual wavelength beam stop consists of two permanently co mounted beam catchers
8. nitiated either by the click of a software icon or by queued Mo and Cu experiments which can be run automatically back to back When to Use Mo and Cu Wavelengths As the mainstay of small molecule chemical crystallography Mo radiation is ideal for the study of crystals where absorption Is a potential issue Up to 10x higher scattering than Mo Cu X ray radiation is ideal for the study of many small weakly diffracting crystals and is essential for the absolute structure determination of non heavy atom samples and the study of proteins EXPERIMENT Cu Inorganic Organometallic Macro Supramolecular v Absolute structure organic crystals v High pressure Proteins v Twins v Electron density Small weak crystals v Incommensurates v Heavily absorbing material Quasi crystals v Powder v Dual Wavelength For small molecule applications the SuperNova s standard configuration provides co mounted and interchangeable Mo and Cu high intensity X ray sources Each of these X ray sources offers considerably higher X ray intensities and significantly reduced diffuse background scatter than their traditional sealed tube counterparts This makes them the perfect choice for the study of the most challenging smallest weakly diffracting crystals Mova micro source e Mo wavelength 50W X ray micro focus source e Multi layer X ray optic e Up to 2 5x more intense than a standard Mo sealed tube with mono capillary optic e Approximately 200 micr
9. oling design Cooling water to the X ray sources is cycled from the first chiller unit The second identical chiller unit works on an isolated circuit and provides cooling to the CCD detector which is maintained at an operating temperature of 40 C stylish design Ultra Compact Radiation Safe and Everything Inside The complete SuperNova system including monitor keyboard table Mo amp Cu X ray Micro sources X ray Sources The SuperNova has been designed around two low power consumption yet high intensity X ray micro focus sources Built in house by Agilent Technologies the Nova Cu and Mova Mo X ray sources combine the latest in micro focus X ray tube technology with specially designed multi layer X ray optics Of the orthogonal double bounce design these multi layer optics achieve the efficient capture and focusing of X rays into a high purity and well shaped X ray beam These low divergence c a 4 mrad high brilliance X ray beams are arranged at a 21 5 degree offset to each other such that both beams coincide at the centre of the goniometer where they are directed onto the crystal sample The SuperNova s two X ray sources are powered from a single software controlled generator unit This high voltage 50kV low power consumption unit provides up to 50W of power to each X ray source and provides virtually instantaneous switching between Mo and Cu wavelengths Wavelength switching is completely automatic and can be i
10. on beam size Nova micro source e Copper wavelength 50W X ray micro focus source e Multi layer X ray optic e Up to 3x more intense than a 5kW rotating anode with optic e Approximately 250 micron beam size Single Wavelength The SuperNova can also be configured with a single micro focus X ray source of either Mo or Cu wavelength then easily upgraded with the second source at a later date The most intense Mo amp Cu X ray Micro sources Co mounted Nova Cu and Mova Mo X ray Sources Single source SuperNova with Eos CCD detectors Agilent Technologies formerly as Oxford Diffraction has been manufacturing and selling CCD detectors since 1992 As experts in CCD design and manufacture with patented mounting technology all our detectors are purpose built specifically for X ray diffraction as part of a complete diffractometer system There are a number of key factors to consider when designing a modern CCD detector for today s experimental crystallographer These factors should be considered as a whole rather than independently since the detector is a collection of components and not just a CCD chip The key factors are Speed The frame to frame time or duty cycle is the actual time taken to read out the CCD chip digitise the data and write the data to the storage device This cycle time is often significantly longer than the chip read out time quoted by many manufacturers For Agilent
11. orientated to catch both the Mo and Cu straight through X ray beams For ease of sample mounting the whole beam stop assembly can be rotated out of the X ray beam path and the CCD detector automatically driven away from the sample position providing greater access for the use of cryo tools and for sample manipulation Inside the SuperNova cabinet base SuperNova dual wavelength beam stop with focusing LED illumination Modular Design Designed with ease of service and support in mind the SuperNova has a modular construction with each major component being a self contained and easily exchangeable unit Contained within the base of the SuperNova these units include e System control interface e Embedded server computer e Dual source X ray generator e X ray generator chiller and e CCD detector chiller Embedded Server Computer The SuperNova s embedded server computer handles everything from the automatic data collection data storage and processing to automatic structure solution refinement and structure report generation Within the software the machine control is separated from the crystallographic applications As such an optional second networked PC may be added for offline processing remote access and experimental control of the SuperNova Integrated X ray and CCD Cooling The SuperNova s dual X ray sources and CCD detector are cooled via two built in compact recirculating water chiller units of the peltier co
12. ova can be applied to a wide range of specialist applications in both small molecule and protein crystallography k Kappa Goniometer At the heart of the SuperNova is a high precision 4 circle kappa goniometer Capable of supporting up to 2 Kg on the phi axis whilst maintaining a better than 10 micron sphere of confusion the four goniometer axes are driven by high precision stepper motors and are fitted with both revolution and position optical encoder sensors for precision movement and accurate positioning The extremely compact design of the two vertical X ray sources gives the SuperNova goniometer an accessible range of angular resolution for both Mo and Cu wavelengths which is greater than any other commercially available diffractometer and significantly in excess of IUCr publication requirements The goniometer s theta detector arm incorporates a computer controlled and motorised sample to detector distance which has been designed to accept the complete range of Agilent fast CCD detectors including the 135 mm Atlas and the 92 mm Eos Optional Cryo devices With a very open geometry the SuperNova s goniometer has been designed to accept all major open flow cryogenic sample environment devices including Agilent s liquid nitrogen cooling device 90 300K and liquid helium device Helijet lt 10 100K View of the SuperNova Honey showing the co mounted dual wavelength Nova Cu left front and the Mova Mo left bac
13. t high quality complete data collection No pre defined strategies are used Instead all strategies are calculated based on the specific crystal orientation and unit cell The user has complete control to optimise the strategy for a wide variety of targets including multiplicity time and resolution In addition a series of restraints and constraints can be applied The strategy calculations are extremely fast and efficient allowing the user to quickly adapt the data collection conditions with Mo or Cu radiation Experiments can also be designed to automatically collect data at multiple user defined temperatures interfacing with any cryo or heating device The same facility can also be used to run back to back Cu and Mo experiments Automatic and concurrent data reduction Data reduction and processing Initialise automatically with the start of data collection and employ intelligent routines which tune the parameters to give the best data quality Since data reduction is concurrent with data collection processed data are always available and accompanied by real time on screen feedback of data quality and completeness Intelligent absorption correction As part of the automatic data reduction and processing an empirical absorption correction is applied to the data If the user prefers a range of alternative absorption approaches can be applied to the data including face indexation using a pre recorded movie of the crystal recorded a
14. t the start of data collection Specialist crystallographic tools In addition to the automatic routines CrysAlis provides hundreds of specialist tools and functions for dealing with non standard and problematic crystals These tools which can be accessed either via the GUI or a command line interface which can be switched on off at any time include e Advanced unit cell finding e Reciprocal space viewer Space group determination e Twinning e ncommensurates e Remote device control X ray generators Cryo devices Axial photos e High pressure e Powders Precession images Compatibility and software licences CrysAlis automatically outputs data in HKLF format and interfaces directly to OLEX2 SHELX and third party data reduction packages including MOSFLM DENZO and XDS CrysAlis is provided under a multi site multi user licence Cea painea sit Mee gm Crystal movie with overlayed absorption te SOE ob Son oe Soe ae See tt arene SESBDAIDO O OO S OOCO O D O Gi nanana Main CrysAlis GUI correction model AutoChem Software AutoChem is the ultimate in fully automatic structure solution and refinement programmes for chemical crystallography Developed exclusively for Agilent Technologies by the authors of OLEX2 Durham University UK AutoChem adopts an entirely new approach to the automation of crystal structure determination and is seamlessly integrated into Agilent s
15. the data collected At 18 bits hard wired the Atlas and Eos are the highest precision CCD detectors currently available from any manufacturer Atlas Eos Dynamic Range This describes a system s ability to measure strong and weak signals simultaneously on the same range This is defined as the full well capacity over the total noise For the Atlas and Eos the dynamic range is gt 50 000 and is equal to or higher than any other CCD detector The Atlas CCD represents the optimum combination of large active area size 0135 mm and detector sensitivity The Atlas is the ideal choice of CCD for fast high quality data collection using both Mo and importantly Cu radiation where small molecule data is typically sparsely spread within reciprocal space e Active area 0135 mm e Speed 0 28 sec duty cycle e Sensitivity 40 higher e Gain 180 e X ray Mo e Precision 18 bit hard wired e Low noise The Eos CCD combines the highest gain CCD 330 e X ray of any manufacturer with the highest precision and fastest duty cycle speed The most sensitive CCD detector available today the Eos is the best choice for single wavelength molybdenum applications e Active area 92 mm diagonal e Speed 0 28 sec duty cycle e Sensitivity 40 higher Gain 330 e X ray Mo e Precision 18 bit hard wired e Low noise Low Noise The noise of a CCD detector is a combination of the read noise of the CCD chip the combined noise o
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