CrystalTrak™ database application and automation control

CrystalTrak is a powerful and intuitive Oracle^® based database application that streamlines the arduous process of protein crystallization. This relational database tracks information such as chemicals, screens, protein samples, images, and scores. CrystalTrak simplifies and aids in the crystallization process by providing tools that enable users to greatly improve crystallization trial productivity with minimal user intervention, design well-targeted experiments, efficiently use protein samples and set up reproducible optimization experiments.

As a complete solution for crystallization, CrystalTrak seamlessly integrates crystallization data and automation, such as liquid handling and imaging systems, into a complete end-to-end solution. The entire process—from screen design to image viewing and scoring to optimization—is captured by CrystalTrak.

Experiment design 

• Quick experiment design using CrystalTrak's library of pre-loaded commercial screens
• Design import from a spreadsheet (tab, txt, csv, or xml)
• Easily create your own custom screen using graphical tools to add chemicals from CrystalTrak's pre-loaded chemical table
• Setup many protein samples at one time for routine 'coarse screening' through the import of a single batch file, minimizing the tedious task of data entry

Dispensing

• Automatically calculate required dispense volumes to achieve desired target concentrations using CrystalTrak's recipe and stock management
• Automatically calculate pH gradients using Henderson-Hasselbach interpolation or for more complex buffers, import an empirical pH curve for use as a lookup table 
• Export CrystalTrak recipe files (xml) to screen making and crystallization plate set up instruments to directly drive dispensing (Including Rigaku's Alchemist II and Phoenix RE)
• Print recipe information for easy set up by hand or for inclusion in experiment notebook

Image viewing and scoring

• Quickly retrieve, analyze, and score images from Rigaku's Minstrel line of products
• View well conditions associated with each image
• Tag conditions for possible follow on optimization experiments
• View a time course of images collected throughout the life of the experiment
• View thumbnails of an entire plate for quick examination of overall dispense quality

Design optimization

• Automatic generation of grid and random optimization strategies from a single mouse click
• Using initial 'hit' conditions, expand to create a grid of similar conditions around the initial 'hit'
• Combine multiple 'hit' conditions to create a random sparse matrix of all possible conditions based on those original 'hits'

Web based remote viewing

• View and score images and conditions remotely using CrystalTrak Web
• Browser technologies provide cross-platform capabilities for viewing image results from Mac/OS or LINUX^®

CrystalTrak commercial screen file format

CrystalTrak is preloaded with the formulation data for all commercial screens readily available on the market. In the event that a vendor provides a screen that was not included in the last release of CrystalTrak, the data can easily be added through importing the CrystalTrak screen file format.

This screen file format is based on XML, a standard file format for sharing of data. Additionally, the CrystalTrak xml screen file has the following advantages:

• General screen information is in the summary including the screen name, vendor, and format. 
• Critical chemical properties are also tracked including concentration, pH, pKas, molecular weight, formula, ions, chemical class and max stock concentration.
• Through the use of aliases, all chemical names are kept consistent when imported into CrystalTrak.

The structure and organization of the CrystalTrak file format is also very easy to understand and read. Although it is in the xml format, which is designed to be read by software, the organization of the CrystalTrak file is such that it is easily human readable as well, with the first half of the file being a list of all the chemicals used in the screen, and the second half of the file listing each set of conditions—clearly labeled and ordered by well or tube number.