automar Data Processing Suite

automar es un revolucionario programa de procesamiento de datos de difracción de cristal único de proteínas y pequeñas moléculas. Se compone de una interfaz gráfica de usuario completa que admite todos los programas de automar-suite. Además, se soportan los programas de integración y escalado del conjunto CCP4 (ipmosflm), el XDS-suite y el HKL (R) -suite. Siempre que sea posible, se proporcionan parámetros predeterminados adecuados y opciones manejadas por menú. Para situaciones difíciles, los ajustes de expertos también son posibles. El tiempo y los conocimientos necesarios para procesar los datos se reducen al mínimo. El procesamiento de datos nunca ha sido más sencillo. Ya que el programa mismo es en inglés, la siguiente informacion no sera traducida al español. Mira más abajo para descargas ...

History:

Version	Date	Description
3.0	Aug 2015	Full support for latest XDS and MOSFLM package. Full support for Pilatus data processing with marProcess, XDS and MOSFLM Scaling program 'scala' from CCP4 suite replaced by aimless. Program calls use bash instead of csh. Please call automar/automar.setup.sh from the .bashrc file!

Highlights:

Implementation of powerful new algorithms in the indexing, data integration and data scaling programs.
Automatic parameter selection and update in the GUI - no typing required.
Graphical visualization of all program steps.
Autoindexing with extremely high success rates.
Data integration with a minimum of selectable parameters.
Quick and easy migration between several data integration packages: marProcess/marScale, mosflm/scala, xds/xscale and denzo/scalepack.
Standardized input and output files.
Highly suitable for inexperienced crystallographers due to well chosen defaults.

Program Steps:

Diffraction parameters common to all program packages are entered here, e.g. cell axes, goniometer parameters, wavelength,etc.

$automar: input area for diffraction parameters$	Setup: Diffraction parameters common to all program packages are entered here, e.g. cell axes, goniometer parameters, wavelength,etc.
	Peak Search: Choose spots for single crystal indexing of a from a single image, a range of consecutive images, or a series of non- consecutive images. The spot list is editable. Spots can be manually added or deleted by point and click. The program discriminates alpha1/alpha2-splitting when using Mo-radiation.
	Indexing: Unless there is a real problem with the crystal, the indexing program is going to index your diffraction pattern. As few as 20 reflection can be suffificient. The GUI presents an easily readable listing of cell and quality parameters for all 14 Bravais lattice types. If no space group has been supplied, the most likely one is picked. Indexing is very tolerant against errors in the beam center and the detector-to-crystal distance. The indexing results can be fed directly into data integration programs marProcess, ipmosflm, xds or denzo. All refined parameters are loaded automatically into the GUI.
	Strategy: The pogram finds the most suitable staring angle for a data collection. The quickest way of obtaining a complete data set is presented at one glance.
	Integration: The data integration program marProcess implements the "seed-skewness-method" (Bolotovsky et al., J. of Applied Crystallography, 28, pp-95 (1995)) and combines it with traditional profile fitting. This technique works extremely well for both protein and small molecule data and reliefs users from having to determine integration box sizes manually. Spot sizes and diffraction parameters are adapted on-the-fly and make reprocessing obsolete.
	Scaling: Program marPost sums up partial reflections from the integration step. It also does a post-refinement of crystal orientation, mosaicity, divergence and cell parameters. Program marScale merges and analyzes the integrated data. The most important results are displayed in the GGUI and allow for quick evaluation. A wide variety of 2D-plots are also available.
	Truncate/Convert: After scaling, tools are offered to feed the intensity data into program "truncate" out of the CCP4-suite to convert them into structure factors. A variety of format conversion programs is also available to convert output of the automar suite or other supported program packages into files suitable for the CCP4-package, SHELX, CNS, etc.