I suggest re-indexing your data to P 21 21 2 (the reindex matrix should be abc -> bca) during your scaling step in HKL2000. If you use Mosflm, you can reindex in Scala inside CCP4. On Tue, Nov 9, 2010 at 7:10 PM, Bryan Lepore wrote:

dev-572

i gave P 2 21 21 data to autosol - seems OK until the .pdb's get written out - they have P 21 21 2 instead. will this be of any consequence - or should i use a standard setting?

-Bryan _______________________________________________ phenixbb mailing list phenixbb@phenix-online.org http://phenix-online.org/mailman/listinfo/phenixbb

-- Jim Fairman, Ph D. Post-Doctoral Fellow National Institutes of Health - NIDDK Lab: 1-301-594-9229 E-mail: fairman.jim@gmail.com james.fairman@nih.gov

Hi Bryan, No this is very bad. We have just made a number of changes in how space groups are written to PDB and MTZ files and this suggests I have missed something important. For the moment use a standard setting. (As you sent me off-list your files I can check this non-standard setting here and get back to you). All the best, Tom

...

dev-572

i gave P 2 21 21 data to autosol - seems OK until the .pdb's get written out - they have P 21 21 2 instead. will this be of any consequence - or should i use a standard setting?

-Bryan _______________________________________________ phenixbb mailing list phenixbb@phenix-online.org http://phenix-online.org/mailman/listinfo/phenixbb