Thx Clemens, - my indexing gives the same setting, correct is -a -b c BR -----Original Message----- From: Clemens Vonrhein [mailto:[email protected]] Sent: Wednesday, June 08, 2011 9:06 AM To: Bernhard Rupp (Hofkristallrat a.D.) Subject: Re: [ccp4bb] Change cell parameter
Hi Bernhard, On Wed, Jun 08, 2011 at 08:59:11AM -0700, Bernhard Rupp (Hofkristallrat a.D.) wrote: > 2) this could well be the same cell differently set up (89.6 = 90.4) > abc -> c -b a Isn't that actually the same? I think if you want to change the 89.6 to 90.4 beta angle you should do abc -> -a -b c (ie. 2-fold along c). Or in reciprocal space (reindex program): -h,-k,l Or am I missing something? Cheers Clemens > > BR > > -----Original Message----- > From: CCP4 bulletin board [mailto:[email protected]] On Behalf Of > Vellieux Frederic > Sent: Wednesday, June 08, 2011 8:11 AM > To: [email protected] > Subject: Re: [ccp4bb] Change cell parameter > > Zhiyi Wei wrote: > > Dear all, > > > > I have a P2 derivative dataset with beta=89.6. I try to change the > > beta to 90.4 to be consistent with the native dataset. Should I do > > sth with the HKL, like applying a matrix? Thanks a million! > > > > Best, > > Zhiyi > > > > > > > Hi, > > Personally I would use sftools (no ccp4i GUI), to be run in a terminal > sftools read mymtz.mtz set cell > > [then you specify the new cell] > > write mynewmtz.mtz > stop > > However, before changing cell parameters I would think twice... > Further, each data set in an mtz file can have its own cell dimensions. > Differences in unit cell parameters of less that 1% (I think this is > the > consensus) are still isomorphous, over this you have non-isomorphism. > There is a paper on this (Crick ?). > > Fred. -- *************************************************************** * Clemens Vonrhein, Ph.D. vonrhein AT GlobalPhasing DOT com * * Global Phasing Ltd. * Sheraton House, Castle Park * Cambridge CB3 0AX, UK *-------------------------------------------------------------- * BUSTER Development Group (http://www.globalphasing.com) ***************************************************************
