AutoChem - x-ray crystallography analysing software

Developed exclusively for Agilent by the authors of OLEX2 and in collaboration with the Computational Crystallography Toolbox (CCTBX) initiative, AutoChem provides automated, intelligent real-time structure solution and refinement during data collection.

Details

Developed exclusively for Agilent by the authors of OLEX2 and in collaboration with the Computational Crystallography Toolbox (CCTBX) initiative, AutoChem provides automated, intelligent real-time structure solution and refinement during data collection. This optional module plugs into the main CrysAlisPro software and runs continuously throughout data collection, providing you with structure solutions that are refined in real time. And for the really challenging crystals? Users can intervene and use a comprehensive range of structure-solving tools.

Features:

• Fully automated real-time structure solution, refinement and report generation
• Full user interaction and intervention possible at any time
• Seamless integration with CrysAlisPro data collection software
• Developed using >2800 structures
• Intelligent selection of best method for structure solution (e.g. Patterson, direct methods, charge flipping, etc.)
• Fast and powerful SMTBX-based refinement approach as standard, but with options for SHELX (license permitting)
• Majority of routine tested structures completed in under 15 seconds
• Complete with full version of OLEX2 for more specialist review and control of structure solutions as well as comprehensive and simple reporting features 

Software URL: AutoChem - Crystallography analysing software

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CrystalEyes - x-ray crystallography analysing software

Once your multi-well plate is loaded into the PX Scanner, you set up, control and process all your crystal screening using the CrystalEyes software. Its easy-to-use, graphical interface can display an entire 96 well plate or individual wells; you queue candidate crystals for in situ screening with a single click of the mouse.

Details

Once your multi-well plate is loaded into the PX Scanner, you set up, control and process all your crystal screening using the CrystalEyes software. Its easy-to-use, graphical interface can display an entire 96 well plate or individual wells; you queue candidate crystals for in situ screening with a single click of the mouse. Screens are also analyzed with CrystalEyes - in real-time or offline modes - to provide you with preliminary data about the quality of your crystal, its unit cell parameters and its angular resolution limit of diffraction. Armed with this data, you can be sure that the crystals you loop out for full diffraction experiments will give you the very best results.

Features:

• Easy to use graphical interface using a schematic multi-well plate
• Full control of the PX Scanner to set up, run and process automatic and manual screening runs
• Select and display high resolution optical and X-ray images of screened crystals
• Select and queue candidate crystals with just one click
• Offline and real-time review of screening results
• Select and queue candidate crystals with just one click
• Offline and real-time review of screening results
• Analyze X-ray diffraction images for unit cell parameters and calculate the angular resolution limit of diffraction
• Custom database for data storage with secure user login to control access to personal and group results
• Export results as an html report or transfer to Agilent's CrysAlisPro software package for more specialist analysis 

 

Software Link: CrystalEyes - x-ray crystallography analysing software

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CrysAlisPro - x-ray crystallography analysing software

CrysAlisPro is the friendly face of our X-ray diffraction systems. It allows both non-experts and crystallography specialists to set up, run and process their experiments intuitively and efficiently, in fully automatic, semi automatic and fully manual modes.

Details

User friendly crystallography data collection and processing

CrysAlisPro is the friendly face of our X-ray diffraction systems. It allows both non-experts and crystallography specialists to set up, run and process their experiments intuitively and efficiently, in fully automatic, semi automatic and fully manual modes. Intelligent software modules automatically screen crystals to establish an efficient data collection strategy; a typical five minute pre-experiment evaluates the crystal quality and suggests optimal experimental parameters. You can access and start to analyze data in real time, thanks to concurrent data processing and reduction.

Features:
User friendly, intuitive graphical interface with options for fully automatic, semi-automatic and fully manual modes of operation
Rapid pre-experiment evaluation of crystal quality, unit cell to assess optimal experimental strategy for fast, high quality and complete data collection
Rapid, efficient and complete experimental strategies that account for specific and specialist experimental goals (e.g. high pressure)
Complete user control to adjust the experimental strategy for a wide variety of experimental targets including redundancy, time and resolution
Concurrent data processing and reduction and seamless interface with the optional AutoChem module
Various absorption correction methods and hundreds of specialist tools and functions for dealing with non-standard and problematic crystals
Automatic data output in HKLF format and direct interfacing with OLEX2, WINGX, CRYSTALS and third party data reduction packages including DENZO, MOSFLM and XDS
Multi-site, multi-user license includes free regular software updates with bug fixes and new features 

 

Software Link: CrysAlisPro - x-ray crystallography analysing software

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