I believe that Coot also outputs R 3 2 :H (Paul can clarify). </start minor rant> We need some standardization on the hexagonal setting for R32. Having just suffered through a fairly brutal structure determination in this space group, I can say that there are some 'issues' with this. For instance HKL outputs a line with the spacegroup set as R32 but the cell axes being for the hexagonal setting. If you import this into CCP4, it is not detected as H32, rather, it stays as R32 and problems ensue. So based on my recent experience, there are apparently three, not mutually acceptable, ways to denote the hexagonal setting of R32:
R32 H32 R32 :H Can't we all just get along? </end minor rant> -----Original Message----- From: CCP4 bulletin board [mailto:[email protected]] On Behalf Of Eleanor Dodson Sent: Monday, December 14, 2009 12:05 PM To: [email protected] Subject: [ccp4bb] H32 or R 3 2 :H hypFdemo_28.pdb: CRYST1 58.351 58.351 155.876 90.00 90.00 120.00 R 3 2 :H 1 I dont hold a candle for either of these SGs but Phaser is now outputting the R 3 2 :H and many many other CCP4 programs are then falling over Can the symlib be modified to accept both? Eleanor Notice: This e-mail message, together with any attachments, contains information of Merck & Co., Inc. (One Merck Drive, Whitehouse Station, New Jersey, USA 08889), and/or its affiliates Direct contact information for affiliates is available at http://www.merck.com/contact/contacts.html) that may be confidential, proprietary copyrighted and/or legally privileged. It is intended solely for the use of the individual or entity named on this message. If you are not the intended recipient, and have received this message in error, please notify us immediately by reply e-mail and then delete it from your system.
