This is very easy to do using SHELXC/D/E, with or without the hkl2map GUI. All you need are two .sca file, if necessary they can be generated from .mtz using Tim Gruene's mtz2sca (also available from the SHELX download site). No special scaling or merging is required.
George Prof. George M. Sheldrick FRS Dept. Structural Chemistry, University of Goettingen, Tammannstr. 4, D37077 Goettingen, Germany Tel. +49-551-39-3021 or -3068 Fax. +49-551-39-22582 On Wed, 11 Nov 2009, Ankit Gupta wrote: > Hello, > > I am currently working on a problem by SIRAS. I have a native and an > isomorphous SeMet dataset. I have been trying to use SOLVE/RESOLVE by > modifying the MIR file. The problem I am having is with the input file. Can > two separate files be used as input, one native.mtz(scaled amplitudes) and > another one, semet.mtz (scaled amplitudes). If I can do so, what column > information needs to be modified in each. Also, can the native and semet > files be merged into one and scaled (CAD and SCALEIT) before and provided as > an input to SOLVE. > > When I am trying to use a CAD/SCALEIT file with data from native and semet, > I get an error saying " Error in label assignments". As per the SOLVE > manual, I have changed the F-->FP, SIGF-->SIGFP, Fsemet-->FPH1, > SIGFsemet-->SIGFPH1, DANOsemet-->DPH1, SIGDANO --> SIGDPH1..Do I need to > have any other columns in my .mtz file. > > > If anyone has any inputs on this please do help. > > Thanks in advance. > > Regards, > Ankit >
