That's essentially what I meant by "No" (using "othercell" (CCP4, equivalent to phenix.explore_metric_symmetry) to check Phil
On 11 Feb 2011, at 15:30, Miller, Mitchell D. wrote: > I find the phenix.explore_metric_symmetry utility to be useful > for cases like this. > > phenix.explore_metric_symmetry --unit_cell="50.48 74.14 149.51 90. 94.16 90." > --space_group=p2 \ > --other_unit_cell="96.792 74.052 154.271 90. 90.060 90." > --other_space_group=p2 > > It shows that the volume ratio between target and lego cell is 1.98. > When it tries to transform the smaller cell into the larger cell, it > gives the following result - > > Target unit cell : 74.1 96.8 154.3 90.1 90.0 90.0 > Lego cell : 50.5 74.1 149.5 90.0 94.2 90.0 > > / 2 0 0 \ > matrix : M = | 0 1 0 | > \ 0 0 1 / > > Additional Niggli transform: -y,-x,-z > Additional similarity transform: x,y,z > Resulting unit cell : 74.1 101.0 149.5 94.2 90.0 90.0 > Deviations : -0.1 -4.3 3.1 -4.1 0.0 0.0 > Deviations for unit cell lengths are listed in %. > Angular deviations are listed in degrees. > > --------- > So, with a 3-4% difference in length for 2 unit cell edges > and a 4 degree difference on the one angle, they do > not quite align. > > Regards, > Mitch > > -----Original Message----- > From: CCP4 bulletin board [mailto:[email protected]] On Behalf Of Wang, > Xiaoqiang > Sent: Friday, February 11, 2011 6:04 AM > To: [email protected] > Subject: [ccp4bb] reindexing > > Hi everyone, > > We collected several derivative data sets which have different cell > parameters: > (1) 50.480 74.140 149.510 90.000 94.160 90.000 p2 > (2) 96.792 74.052 154.271 90.000 90.060 90.000 p2 > For one of data sets, HKL2000 and Mosflm gave (1) and (2) as autoindex > solution, respectively. > Is it possible to convert (1) to (2) by reindexing? > > Thanks, > > Xiaoqiang
