Re: [ccp4bb] TLS refinement refmac

2013-07-18 Thread Eleanor Dodson
--- > *From:* CCP4 bulletin board [CCP4BB@JISCMAIL.AC.UK] on behalf of Eleanor > Dodson [eleanor.dod...@york.ac.uk] > *Sent:* Wednesday, July 17, 2013 6:05 AM > *To:* CCP4BB@JISCMAIL.AC.UK > *Subject:* Re: [ccp4bb] TLS refinement refmac > >Oh dear - you should always s

Re: [ccp4bb] TLS refinement refmac

2013-07-17 Thread Phoebe A. Rice
anor Dodson [eleanor.dod...@york.ac.uk] Sent: Wednesday, July 17, 2013 6:05 AM To: CCP4BB@JISCMAIL.AC.UK Subject: Re: [ccp4bb] TLS refinement refmac Oh dear - you should always start refinement against the original processed data - but others have told you that already.. The TLS files will n

Re: [ccp4bb] TLS refinement refmac

2013-07-17 Thread Eleanor Dodson
Stefan >>> >>> >>> -Ursprüngliche Nachricht- >>> Von: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] Im Auftrag von >>> Guenter Fritz >>> Gesendet: Mittwoch, 17. Juli 2013 10:39 >>> An: CCP4BB@JISCMAIL.AC.UK >>> Betreff:

Re: [ccp4bb] TLS refinement refmac

2013-07-17 Thread Guenter Fritz
richt- Von: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] Im Auftrag von Guenter Fritz Gesendet: Mittwoch, 17. Juli 2013 10:39 An: CCP4BB@JISCMAIL.AC.UK Betreff: [ccp4bb] TLS refinement refmac Dear all, one gets different R values, if you re-read in the mtz written out by refmac afte

[ccp4bb] TLS refinement refmac

2013-07-17 Thread Guenter Fritz
Dear all, one gets different R values, if you re-read in the mtz written out by refmac after TLS refinement. I think this issue had been a while ago in ccp4bb, but I can't find the right track. Here are the details. 1st run: If we do TLS + restr. refinement in refmac we get: InitialFina