Software

BluIce-EPICS package with graphical user interface is used for automated beam and goniometer alignment, for energy changes, MAD scans and for diffraction data collection.

Manual and semi-automated procedures can be performed with EPICS based MEDM screens.

For data processing, AutoMAR, CCP4 (scala), d*TREK, HKL2000 and MOSFLM are provided and supported (staff instructions). If requested, other packages may be provided unsupported.

HKL-2000 - program suite for oscillation data processing

The HKL-2000 suite of programs is designed to analyze X-ray diffraction data collected from single crystals. The programs have been written by Dr. Zbyszek Otwinowski (Southwestern Medical Center, University of Texas) and Dr. Wladek Minor (University of Virginia). The suite of programs on the GM/CA-CAT beamlines are provided on the basis of scientific collaboration. The HKL-2000 package development is supported by the NIH grant *GM-53163* to the laboratories of Professors Otwinowski and Minor. (The site files are here.)

*Programs included in the HKL-2000 suite*

DENZO_3D - Auto-indexing, refinement and integration
XDISPLAYF - Image display and measurement
SCALEPACK - Data scaling
STRAT - Strategy and simulation
HKLINT - Graphical Command Center

*Reference*

The use of the software package should be referenced in publication as follows:
Z. Otwinowski and W. Minor "Processing of X-ray Diffraction Data Collected in Oscillation Mode", Methods in Enzymology, Volume 276: Macromolecular Crystallography, part A, p. 307-326, 1997, C.W. Carter, Jr. and R.M. Sweet, Eds., Academic Press.

*User Information*

Experimenters who perform non-commercial research may freely use the program for data evaluation and processing while collecting data at the beamline. These experimenters can also obtain a temporary, free of charge, license to (re)process data collected at synchrotron beamlines. This license can be obtained by contacting HKL Research, Inc. Additional information about the HKL-2000 package may also be found at that site.

Our agreement to use this software package does not apply to commercial research. To obtain a commercial HKL license, please see http://www.hkl-xray.com/

Most crystallographic programs are provided but unsupported. These include ARP/wARP, CCP4, CNS, SHARP, SHELX, SnB, SOLVE, O, PyMol etc.