[ccp4bb] merge and scale high-res and low-res scans with SCALA
I have collected two sets of data, high-res and low-res, with the same crystal and integrated them separately with imosflm. Now I want to merge and scale the two MTZ files with Scala in ccp4i GUI. But I do not know how to input 2 MTZ files through the Scala input GUI window (under Data Reduction module, Scaleand Merge Intensities). Another question on reindexing: The space group for this data set output by imosflm is P21221, which is non-standard. How can I reindex this to P21212, using Sftools or other routine? Thanks for help. Huiying ___ Huiying Li, Ph. D Department of Molecular Biology and Biochemistry Natural Sciences I, Rm 2443 University of California at Irvine Irvine, CA 92697, USA Tel: 949-824-4322(or -1953); Fax: 949-824-3280 email: h...@uci.edu
Re: [ccp4bb] merge and scale high-res and low-res scans with SCALA
You can combine them together using the ccp4i task Find or Match Laue group which runs Pointless. This will also try to choose the Laue group and possibly the space group. If the space group is P21 2 21 (not chosen by mosflm which can only choose the Laue group), you can choose in Pointless to reindex to the reference setting P21 21 2 if you want, although the standard setting will be P21 2 21 if this gives you a b c. As far as I know, nearly all programs can use this setting (and those that can't should be changed so that they can). See the documentation for Pointless (and this BB passim) There does seem sometimes to be problems about merging strong and weak data sets (high low resolution) which I don't understand, but it's probably OK Phil On 22 Feb 2011, at 21:53, Huiying Li wrote: I have collected two sets of data, high-res and low-res, with the same crystal and integrated them separately with imosflm. Now I want to merge and scale the two MTZ files with Scala in ccp4i GUI. But I do not know how to input 2 MTZ files through the Scala input GUI window (under Data Reduction module, Scaleand Merge Intensities). Another question on reindexing: The space group for this data set output by imosflm is P21221, which is non-standard. How can I reindex this to P21212, using Sftools or other routine? Thanks for help. Huiying ___ Huiying Li, Ph. D Department of Molecular Biology and Biochemistry Natural Sciences I, Rm 2443 University of California at Irvine Irvine, CA 92697, USA Tel: 949-824-4322(or -1953); Fax: 949-824-3280 email: h...@uci.edu
Re: [ccp4bb] merge and scale high-res and low-res scans with SCALA
Hi, you first need to be sure that both datasets are indexed the same way (this depends on your spacegroup). During the processing step, you have to give each dataset different batch numbers (directly from imosflm) or you can rebatch them after processing (Data Reduction/Utilities/Sort-Modify-Combine MTZ task in ccp4i). Then you can sort (Data Reduction/Utilities/Sort-Modify-Combine MTZ task in ccp4i) your files in a single run in order to get a merged sorted file that you can feed to scala. hope this helps laurent Le 22/02/2011 22:53, Huiying Li a écrit : I have collected two sets of data, high-res and low-res, with the same crystal and integrated them separately with imosflm. Now I want to merge and scale the two MTZ files with Scala in ccp4i GUI. But I do not know how to input 2 MTZ files through the Scala input GUI window (under Data Reduction module, Scaleand Merge Intensities). Another question on reindexing: The space group for this data set output by imosflm is P21221, which is non-standard. How can I reindex this to P21212, using Sftools or other routine? Thanks for help. Huiying ___ Huiying Li, Ph. D Department of Molecular Biology and Biochemistry Natural Sciences I, Rm 2443 University of California at Irvine Irvine, CA 92697, USA Tel: 949-824-4322(or -1953); Fax: 949-824-3280 email: h...@uci.edu -- -- Laurent Maveyraud laurent.maveyraud AT ipbs DOT fr Université Paul Sabatier / CNRS / I.P.B.S. UMR 5089 Département BiologieStructurale et Biophysique 205 route de Narbonne 31077 TOULOUSE Cedex FRANCE Tél: +33 (0)561 175 435 Fax : +33 (0)561 175 994 --
