Quick Start I. Determining the Space Group

{0}. i) Log on to a computer (using ‘ssh –X’ when remotely).

ii) Go to the directory with your *.x files. Run command:

spgr4d test_1_0001.x

This command will use all frames of data set 'test_1_####.x' (*.x files from HKL2000 or DENZO integration) starting from the 0001^th frame to determine the spacegroup in the crystal system used for integration.

For more details on how to use the program, just type the command spgr4d from a terminal.

Notes to SER-CAT Users: SGXPRO is available on all the SER-CAT computers for data processing. Functions like space group determination and other utility tools can be done on any of these computers. To reduce the workload, please use the cluster only if it is necessary.

Tips:

1). The ‘.merx’ data file output from spgr4d can be read into SGXPro -> Data Reduction -> 3DScale, where more control options (such as resolution cutoff) are available.

2). Data integrated by programs such as d*Trek, Proteum etc. can be directly input into 3DScale as in Tips 1).

Bugs? Please send a message to fuzq@anl.gov if any. All suggestions are also welcome!

How to get the latest version: When you collecting data at SERCAT, type command ‘getsgxpro’ from the computer for your data backing-up to get the latest program/updates (version 0.8, compiled on 10-15-2007) onto your disk. Otherwise, please send a message to the above email address.

Ref: Fu, Z.-Q. (2005): Acta Cryst. D61:1643-1648.