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
