Data acquisition and controls

The whole sequence of data collection is controlled by a GUI on a dedicated control PC. The rotation speed for data collections can be as fast as 0.5 s/deg with shortest exposure times and oscillation ranges less than 0.02 s and 0.02 deg, respectively. This will allow users to carry out data collection in fine-sliced mode. Automatic command script generation is available for data processing programs.

Semi-automated sample alignment is controlled from the same control PC.  Higher automated functions such as automatic loop alignment and diffraction based alignment are currently under development.

Monitoring of data storage space

rsyncdir script to auto-synchronize user's data with external harddisk.

Usage: rsyncdir Data10/mydata /media/MyDisk/

go.com script to auto-index (LABELIT), strategy (MOSFLM) and process data (XDS, fast auto-data processing, 2-3 min per dataset).

Usage: login to x06da-cn-1 or x06da-cn-2 with user's e-account, type go.com, and follow the instructions.

Warning: go.com could leave some un-deleted softlinks (for XDS usage) behind if the script is terminated by ctrl^C. These softlinks will create problem if Windows PC is used to backup data because Windows will treat softlinks as real directory. !Dangerous! If you try to remove these links in Windows, your DATA (diffraction images) will be deleted. So NEVER NEVER DO IT.

Indexing and strategy: go.com image1=crystal1_1_00001.img image2=crystal1_1_00002.img ; better use two images 90 degree apart

Indexing and processing: go.com image1=crystal1_1_00001.img image2=crystal1_1_00002.img frames=90

Processing dataset using previous indexing result: go.com image1=crystal1_1_00001.img frames=90 XDS

Processing dataset in P1 and find space group: go.com image1=crystal1_1_00001.img frames=10-90 XDSP1

Processing dataset with Friedel pair merged: go.com image1=crystal1_1_00001.img frames=90 NOANO

Put log files in local directory: go.com image1=crystal1_1_00001.img frames=90 LOG

What if beam-center at image header is not correct: go.com image1=crystal1_1_00001.img image2=crystal1_1_00002.img frames=90 1523BEAMX 1539BEAMY

What if indexing with LABELIT fails: go.com will try indexing and processing with XDS

What if automatic procedure fails: All input and output files are stored in log directory, and you can go there to start manual work easily.

go2mr.com simple script to do auto-molecular replacement (MOLREP), refinement (REFMAC5), locate largest un-modeled densities (COOT,blob), and calculate anomalous difference fourier map to locate expected or un-expected 'anomalous atoms".

Usage: go2mr.com data=MyData.mtz model=MyModel.pdb [NP=5]

Two media stations are available at the beamline for backup. Portable Firewire and USB2.0 disks can be connected to the Windows XP media station. Additionally it contains writers for all common CD and DVD types. For DLT tapes a Linux media station is available. As alternative solution, users can bring their own laptops to transfer and process data sets. Make sure that your Laptop supports DHCP protocol to connect to the PSI network and SMB (SAMBA) for mounting your data from the fileserver. Data transfer via FTP servers is available for data volumes smaller than 10 GB.